diff --git "a/smi-ted/finetune/moleculenet/qm8/test.csv" "b/smi-ted/finetune/moleculenet/qm8/test.csv"
new file mode 100644--- /dev/null
+++ "b/smi-ted/finetune/moleculenet/qm8/test.csv"
@@ -0,0 +1,2180 @@
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+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C12OC2([H])[H],0.26433813,0.27509765,0.01318252,0.00301455,0.27588903,0.28040605,0.00271066,0.00336992,0.27588903,0.28040605,0.00271066,0.00336992,0.26625621,0.2833667,0.0083,0.0018
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.27029426,0.28515038,0.04227685,0.01292047,0.28334997,0.29609718,0.04281642,7.439e-05,0.28334997,0.29609718,0.04281642,7.439e-05,0.2739699,0.28708573,0.043,0.0042
+[H]C(=O)C1(C([H])([H])[H])C(=O)OC1([H])[H],0.16099397,0.21801039,0.00101246,0.01550705,0.15592181,0.20444668,0.00118958,0.0191278,0.15592181,0.20444668,0.00118958,0.0191278,0.15629488,0.2112682,0.0005,0.0106
+[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C(F)(F)F,0.2426897,0.28985365,0.00381849,0.04619193,0.25021323,0.28939263,0.00500884,0.03121668,0.25021323,0.28939263,0.00500884,0.03121668,0.24010172,0.28656021,0.0027,0.0319
+[H]C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.16598395,0.25640849,0.00026772,0.02348689,0.16166994,0.26931155,0.00023884,0.0125106,0.16166994,0.26931155,0.00023884,0.0125106,0.16305308,0.26931008,0.0003,0.0191
+[H]c1nc(N([H])[H])no1,0.22033414,0.2374889,0.04907254,0.00638761,0.2154476,0.2299423,0.03836822,0.00710486,0.2154476,0.2299423,0.03836822,0.00710486,0.22422233,0.23596374,0.051,0.0051
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+[H]C([H])([H])OC(=O)C(=O)C#N,0.13325299,0.17328993,0.00018391,5.933e-05,0.12151485,0.15766157,0.00023206,6.57e-05,0.12151485,0.15766157,0.00023206,6.57e-05,0.12666757,0.16636787,0.0002,0.0001
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+[H]C([H])([H])C1([H])C([H])([H])OC([H])(C#N)C1([H])[H],0.27179079,0.28211533,0.00292553,0.01860195,0.25941842,0.27239537,0.00852471,0.00505415,0.25941842,0.27239537,0.00852471,0.00505415,0.26927701,0.27600948,0.0048,0.0009
+[H]N=C1OC2([H])C([H])([H])N([H])C12[H],0.22493083,0.24803953,0.00085633,0.00890223,0.21527941,0.24187851,0.00201461,0.00798689,0.21527941,0.24187851,0.00201461,0.00798689,0.22207617,0.24261905,0.0007,0.0076
+[H]C1([H])C2([H])OC3([H])C2([H])C2([H])C1([H])C32[H],0.24529152,0.26402826,0.00305239,0.00344822,0.26578514,0.27703072,0.0026442,0.00455758,0.26578514,0.27703072,0.0026442,0.00455758,0.26115173,0.27875833,0.0015,0.0088
+[H]c1nonc1[N+](=O)[O-],0.14847026,0.16590916,-1e-08,0.00038753,0.1411017,0.15679082,5e-08,7.319e-05,0.1411017,0.15679082,5e-08,7.319e-05,0.14528478,0.1606166,0.0,0.0003
+[H]Oc1nn([H])c([H])c1OC([H])([H])[H],0.21225597,0.22059713,0.11949835,0.00131912,0.21981855,0.23094681,0.12406144,0.00076796,0.21981855,0.23094681,0.12406144,0.00076796,0.21761848,0.22360495,0.1283,0.0018
+[H]C#CC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.27156993,0.27309166,0.00145229,0.03012022,0.25026325,0.26210256,4.344e-05,0.00324182,0.25026325,0.26210256,4.344e-05,0.00324182,0.24285424,0.25308893,0.0,0.0023
+[H]C([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.26980761,0.28052945,0.00074593,0.00465759,0.24435475,0.25411454,8.168e-05,0.00100811,0.24435475,0.25411454,8.168e-05,0.00100811,0.24184731,0.25038785,0.0002,0.0012
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+[H]OC([H])(C([H])([H])[H])C([H])([H])C#N,0.2736456,0.3154649,0.01018016,0.00014932,0.27985919,0.28611303,0.00427294,0.00045148,0.27985919,0.28611303,0.00427294,0.00045148,0.2725183,0.28100739,0.0069,0.0001
+[H]C([H])([H])C(=O)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.19670334,0.24605243,0.00523766,0.19977358,0.19313663,0.25447168,0.00298322,0.18377255,0.19313663,0.25447168,0.00298322,0.18377255,0.19444068,0.25330208,0.0028,0.1732
+[H]N=C1OC(=O)C([H])([H])C([H])([H])C1([H])[H],0.20955822,0.24073587,0.00190463,0.00912288,0.20078535,0.23030881,0.00230384,0.00611523,0.20078535,0.23030881,0.00230384,0.00611523,0.20475989,0.23437617,0.0016,0.0066
+[H]C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])(C([H])([H])[H])C12[H],0.24655663,0.26320098,0.00100061,0.02143228,0.26127557,0.278908,0.00141392,0.02855682,0.26127557,0.278908,0.00141392,0.02855682,0.2562163,0.27484453,0.0005,0.0263
+[H]N=C1OC([H])([H])C([H])=C1C([H])([H])C([H])([H])[H],0.21779815,0.22184208,0.00905287,0.22258213,0.20331083,0.21426293,0.00253992,0.22791228,0.20331083,0.21426293,0.00253992,0.22791228,0.21647925,0.220371,0.0179,0.3145
+[H]OC([H])([H])C#CC([H])([H])C([H])([H])[H],0.24860828,0.26864007,0.0001807,0.00070717,0.22760841,0.247581,0.00070931,0.00733308,0.22760841,0.247581,0.00070931,0.00733308,0.22444283,0.24377298,0.0003,0.0075
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.27117322,0.2828633,0.00012596,0.01280573,0.25033087,0.26103713,3.961e-05,0.00419582,0.25033087,0.26103713,3.961e-05,0.00419582,0.24334668,0.25251196,0.0,0.0033
+[H]N=C1OC2(C([H])([H])O[H])C([H])([H])C12[H],0.24867282,0.25518653,0.00972192,0.04114908,0.2408082,0.25475046,0.00702435,0.01297323,0.2408082,0.25475046,0.00702435,0.01297323,0.24372153,0.25915624,0.0059,0.0181
+[H]OC1(C#N)C([H])([H])N(C([H])([H])[H])C1([H])[H],0.23071816,0.23947662,0.00203619,0.04113078,0.21622413,0.22572828,0.00204727,0.00121562,0.21622413,0.22572828,0.00204727,0.00121562,0.23436882,0.24489015,0.0012,0.0161
+[H]N1C2([H])C(=O)C1([H])C1([H])OC21[H],0.18163863,0.21503134,1.017e-05,0.00741317,0.17560034,0.20349729,0.00011389,0.00514205,0.17560034,0.20349729,0.00011389,0.00514205,0.17614687,0.21891206,0.0001,0.0047
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+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.26894311,0.27359318,0.01895755,0.03683878,0.2796596,0.28748384,0.01062408,0.04892023,0.2796596,0.28748384,0.01062408,0.04892023,0.26991277,0.27772935,0.0135,0.0387
+[H]C#CC1([H])C([H])([H])C(=O)C1([H])[H],0.16305868,0.25946878,5.101e-05,0.00604279,0.15805901,0.22710061,6.592e-05,1.191e-05,0.15805901,0.22710061,6.592e-05,1.191e-05,0.15883058,0.23805845,0.0001,0.0
+[H]OC12C([H])([H])C1([H])C(=O)C2([H])C([H])([H])[H],0.16799651,0.21959948,0.00016599,0.06742468,0.1628341,0.21168753,0.00011398,0.04954315,0.1628341,0.21168753,0.00011398,0.04954315,0.16425111,0.21820647,0.0001,0.0546
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+[H]C(=O)C([H])([H])C1([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.16198971,0.21957923,0.00020099,0.00062757,0.156176,0.17786336,0.00025644,0.00012389,0.156176,0.17786336,0.00025644,0.00012389,0.1568351,0.20934253,0.0001,0.0004
+[H]C#Cc1c(C([H])([H])[H])nc([H])n1[H],0.21440607,0.2196143,0.38703431,8.612e-05,0.19930937,0.19968188,0.00016468,0.32267224,0.19930937,0.19968188,0.00016468,0.32267224,0.19713073,0.19848311,0.3365,0.0
+[H]C([H])([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26545903,0.28889428,0.02063335,0.00978983,0.27761255,0.29460165,0.01831992,0.00542115,0.27761255,0.29460165,0.01831992,0.00542115,0.27490333,0.29616649,0.019,0.0081
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+[H]C1=C(N([H])[H])C([H])([H])OC([H])([H])C1=O,0.14930811,0.20168268,0.0012911,0.52982428,0.14260873,0.20428802,0.00029568,0.43324815,0.14260873,0.20428802,0.00029568,0.43324815,0.15229655,0.20187874,0.0007,0.4567
+[H]C1=C([H])C([H])(C#N)N(C([H])([H])[H])C1([H])[H],0.20506466,0.22782217,0.01887186,0.03198865,0.18874233,0.22178065,0.01737011,0.00264094,0.18874233,0.22178065,0.01737011,0.00264094,0.20746832,0.23258648,0.0252,0.0139
+[H]OC([H])(C1([H])OC1([H])[H])C1([H])N([H])C1([H])[H],0.268281,0.26944234,0.01059957,0.01329384,0.27221219,0.27620796,0.01165109,0.0241669,0.27221219,0.27620796,0.01165109,0.0241669,0.26664208,0.27183843,0.013,0.0027
+[H]N1C([H])([H])C1([H])C1(C([H])([H])[H])OC1([H])C([H])([H])[H],0.2724706,0.28939512,0.01744597,0.00349373,0.28427762,0.2906083,0.00503291,0.01825154,0.28427762,0.2906083,0.00503291,0.01825154,0.27155914,0.29090766,0.0137,0.0077
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O1,0.22418497,0.25813346,0.00833969,0.12499578,0.21640178,0.26105062,0.00726552,0.13093643,0.21640178,0.26105062,0.00726552,0.13093643,0.21757071,0.25690718,0.0062,0.1307
+[H]C([H])([H])C([H])([H])C12OC3([H])C1([H])C([H])([H])C32[H],0.24537941,0.26562341,0.00108277,0.01441106,0.26993854,0.27875839,0.00342685,0.01074412,0.26993854,0.27875839,0.00342685,0.01074412,0.26341549,0.28318295,0.0003,0.0141
+[H]C(=O)N([H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.2171285,0.26126449,0.00086462,0.00310172,0.21324154,0.24065112,0.00139301,0.02604168,0.21324154,0.24065112,0.00139301,0.02604168,0.21200318,0.25950169,0.0011,0.1794
+[H]C1([H])OC12C([H])([H])C1([H])C([H])([H])C([H])([H])C12[H],0.27787928,0.28343303,0.00112272,0.0096793,0.27689036,0.29930638,0.00119376,0.01343807,0.27689036,0.29930638,0.00119376,0.01343807,0.28429278,0.29555645,0.0004,0.0055
+[H]C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.16704115,0.25543431,0.00018702,0.01726277,0.1625943,0.27021327,0.00018569,0.00644077,0.1625943,0.27021327,0.00018569,0.00644077,0.16365945,0.26728519,0.0002,0.0118
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.24006963,0.25407588,0.1825337,0.00200629,0.22991945,0.25961172,0.18779706,0.04661056,0.22991945,0.25961172,0.18779706,0.04661056,0.22942971,0.25003506,0.199,0.0007
+[H]C1=C([H])C2([H])OC1([H])OC2([H])[H],0.21982472,0.23399333,0.03643285,0.01375424,0.21752153,0.23024603,0.02949267,0.01516484,0.21752153,0.23024603,0.02949267,0.01516484,0.22790462,0.23856927,0.0463,0.0254
+[H]C([H])(C#N)C1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26897284,0.30160056,0.01721753,0.06737616,0.26955559,0.28403434,0.00250065,0.00251251,0.26955559,0.28403434,0.00250065,0.00251251,0.27695027,0.28078322,0.0114,0.0002
+[H]N1C(=O)N([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.24519929,0.25235134,0.01060686,0.00065073,0.24442963,0.2575154,0.00257359,0.00443928,0.24442963,0.2575154,0.00257359,0.00443928,0.24562514,0.25186518,0.005,0.0013
+[H]OC1([H])C(=O)C([H])([H])C([H])=C([H])C1([H])[H],0.17227921,0.2376675,4.142e-05,0.01233492,0.16819719,0.20395454,3.165e-05,0.00222637,0.16819719,0.20395454,3.165e-05,0.00222637,0.16974513,0.22215335,0.0,0.0008
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C(=O)C([H])([H])[H],0.16767827,0.26456483,0.00010168,0.06197017,0.16399258,0.22567898,0.00016842,0.00103498,0.16399258,0.22567898,0.00016842,0.00103498,0.16569903,0.25769729,0.0001,0.0035
+[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.21736645,0.25874856,0.00085777,0.0289238,0.21383343,0.26887913,0.00123676,0.05110606,0.21383343,0.26887913,0.00123676,0.05110606,0.21215386,0.2571681,0.001,0.0078
+[H]c1nn([H])c([H])c([H])c1=O,0.17934867,0.19942398,0.08279354,0.25366474,0.13911397,0.16204324,0.00013579,2.513e-05,0.13911397,0.16204324,0.00013579,2.513e-05,0.14902586,0.18003862,0.0003,0.0007
+[H]c1nc(C([H])([H])[H])c(C([H])([H])[H])nc1[H],0.18618255,0.24496266,0.10623638,0.16897469,0.15254293,0.174194,0.00442268,0.0,0.15254293,0.174194,0.00442268,0.0,0.15874606,0.18676742,0.0044,0.0
+[H]C1=C([H])C2([H])C([H])([H])C(=O)C1([H])C2([H])[H],0.1592858,0.21925798,0.00485699,0.02910184,0.15298728,0.21350504,0.00492175,0.01980142,0.15298728,0.21350504,0.00492175,0.01980142,0.15646025,0.22274501,0.0041,0.0618
+[H]C([H])([H])C1=NC([H])([H])C(=O)C([H])([H])O1,0.15394819,0.22189086,0.00016615,0.0055101,0.14736796,0.20455896,0.00016888,0.00918218,0.14736796,0.20455896,0.00016888,0.00918218,0.15216793,0.21856661,0.0001,0.004
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#CC#N,0.21926543,0.22822904,5.89e-06,0.00332088,0.18845177,0.19767534,6.57e-06,0.00209545,0.18845177,0.19767534,6.57e-06,0.00209545,0.18737379,0.19549539,0.0,0.0014
+[H]C#CC12C3([H])OC1([H])C2([H])C3([H])[H],0.21937261,0.23923043,0.00082095,0.0408444,0.20634198,0.22787129,0.00063292,0.02323023,0.20634198,0.22787129,0.00063292,0.02323023,0.20498774,0.22540566,0.0006,0.0173
+[H]C1=C([H])C2([H])C([H])([H])OC2([H])C1([H])C([H])([H])[H],0.24445555,0.26168719,0.01621073,0.01373231,0.23065834,0.2539437,0.01082722,0.2188457,0.23065834,0.2539437,0.01082722,0.2188457,0.24966022,0.2560399,0.2192,0.0257
+[H]C1([H])OC(=O)C2([H])C([H])([H])C12[H],0.21754726,0.28234358,0.00110255,0.11046884,0.21057555,0.28211377,0.00149828,0.06402635,0.21057555,0.28211377,0.00149828,0.06402635,0.21216856,0.28701591,0.001,0.0852
+[H]C#Cc1nc(C([H])([H])[H])n([H])c1[H],0.22685816,0.22992949,0.24119365,0.00063662,0.21336951,0.21776425,0.21695683,7.422e-05,0.21336951,0.21776425,0.21695683,7.422e-05,0.20847157,0.21479246,0.2037,0.0001
+[H]C12OC3([H])C([H])([H])C1([H])C3([H])C2=O,0.15677233,0.23226588,0.00049401,0.00100059,0.15191592,0.22575895,0.00064664,0.00118034,0.15191592,0.22575895,0.00064664,0.00118034,0.15537982,0.238595,0.0005,0.0024
+[H]C#CC([H])([H])N1C2([H])C([H])([H])C([H])([H])C12[H],0.262238,0.26522917,0.00340744,0.02421852,0.24149817,0.25716168,0.00267932,0.00586527,0.24149817,0.25716168,0.00267932,0.00586527,0.23731612,0.25127351,0.0008,0.003
+[H]C1=C([H])C([H])(C([H])([H])[H])C(=O)C1([H])[H],0.16007626,0.23896526,4.701e-05,0.00148282,0.15731607,0.21000979,7.941e-05,0.00043083,0.15731607,0.21000979,7.941e-05,0.00043083,0.15744146,0.22318233,0.0001,0.0011
+[H]c1onc(C#CC([H])([H])[H])c1[H],0.22304114,0.24130338,0.1901195,0.06507543,0.19824312,0.20914167,4.66e-05,0.20194442,0.19824312,0.20914167,4.66e-05,0.20194442,0.20343692,0.21144827,0.0001,0.2044
+[H]N=C1OC([H])(C#N)C1([H])N([H])[H],0.24069167,0.25903401,0.01824278,0.0150952,0.22564601,0.23118605,0.01906056,0.01990609,0.22564601,0.23118605,0.01906056,0.01990609,0.23272245,0.24880396,0.0141,0.0223
+[H]C1([H])N2C3([H])C4([H])OC4([H])C2([H])C13[H],0.22716667,0.25540331,0.00228738,0.00926766,0.2527116,0.25312484,0.00025814,0.00287801,0.2527116,0.25312484,0.00025814,0.00287801,0.24092123,0.26247471,0.0022,0.0
+[H]OC1([H])C2([H])C3([H])C([H])([H])C2([H])C13O[H],0.25032213,0.26792352,0.00371467,0.00416038,0.26185711,0.28193329,0.000874,0.00155352,0.26185711,0.28193329,0.000874,0.00155352,0.25206362,0.26858612,0.0031,0.0032
+[H]OC([H])([H])c1c([H])n([H])c(=O)n1[H],0.21229531,0.22981624,0.00034039,0.05097794,0.21589594,0.22379664,0.01059775,0.00230281,0.21589594,0.22379664,0.01059775,0.00230281,0.21045604,0.21918033,0.0006,0.0136
+[H]OC([H])([H])c1c([H])nn([H])c1[H],0.23504172,0.25720381,0.0439258,0.02507399,0.24119499,0.24996985,0.05024563,0.01288946,0.24119499,0.24996985,0.05024563,0.01288946,0.23787103,0.25201217,0.0755,0.0077
+[H]OC12C([H])([H])C([H])(C([H])([H])C1([H])C([H])([H])[H])C2([H])[H],0.26033748,0.29946851,0.00485452,0.01165103,0.27690601,0.30508018,0.00246537,0.01759001,0.27690601,0.30508018,0.00246537,0.01759001,0.26151555,0.30049923,0.0034,0.0082
+[H]OC1([H])C(O[H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.23373146,0.25522535,0.00100143,0.01138095,0.24490752,0.26332706,0.00139631,0.00162591,0.24490752,0.26332706,0.00139631,0.00162591,0.23470324,0.25534166,0.0004,0.0058
+[H]C(=O)C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.16207139,0.278105,0.00026435,0.04726629,0.15651575,0.25325737,0.00024884,0.02404105,0.15651575,0.25325737,0.00024884,0.02404105,0.15697107,0.28186365,0.0002,0.056
+[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O[H],0.26678709,0.27084585,0.00040908,1.311e-05,0.24919561,0.26040383,1.384e-05,0.00417063,0.24919561,0.26040383,1.384e-05,0.00417063,0.2422148,0.25187253,0.0,0.0024
+[H]OC([H])([H])C([H])(O[H])C([H])(C#N)N([H])[H],0.25375288,0.27712328,0.03485178,0.00222268,0.24446992,0.27271104,0.02319287,0.01441112,0.24446992,0.27271104,0.02319287,0.01441112,0.24629765,0.27430799,0.0281,0.0012
+[H]OC([H])([H])C#N,0.26675269,0.30638444,0.00059447,0.00026232,0.25492539,0.28384786,0.00065584,8.83e-06,0.25492539,0.28384786,0.00065584,8.83e-06,0.25370999,0.27758235,0.0,0.0005
+[H]C#CC#CC([H])([H])C([H])=O,0.16390932,0.20151232,0.00143054,0.00016919,0.15676502,0.17239832,0.00392066,5.291e-05,0.15676502,0.17239832,0.00392066,5.291e-05,0.15761786,0.17205667,0.0017,0.0
+[H]C1([H])OC2([H])C([H])(O1)C2([H])C([H])([H])C([H])([H])[H],0.27300812,0.2740333,0.01003898,0.00512203,0.28173607,0.28252543,0.01246924,0.00536046,0.28173607,0.28252543,0.01246924,0.00536046,0.27708991,0.27876201,0.0095,0.0077
+[H]C1([H])OC(=O)C([H])([H])OC1=O,0.2125364,0.21288546,0.0016813,0.00068696,0.20556212,0.2057401,0.002679,0.00073192,0.20556212,0.2057401,0.002679,0.00073192,0.20696118,0.20716697,0.0016,0.0004
+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.26586898,0.28896768,0.00055145,0.02478832,0.27847752,0.30325172,0.00098966,0.01098962,0.27847752,0.30325172,0.00098966,0.01098962,0.26285322,0.29819138,0.0001,0.0103
+[H]C(=O)C1(C([H])([H])[H])N([H])C1([H])C#N,0.16062851,0.21709912,0.00033792,0.1059486,0.15626099,0.19694476,0.00015048,0.07459657,0.15626099,0.19694476,0.00015048,0.07459657,0.15679467,0.21287782,0.0002,0.0964
+[H]C([H])([H])C([H])(C(=O)[O-])C([H])([H])[N+]([H])([H])[H],0.13331799,0.14385869,0.04291376,0.0304528,0.11885172,0.12610189,0.01741271,0.02861204,0.11885172,0.12610189,0.01741271,0.02861204,0.14341792,0.15843737,0.0209,0.0203
+[H]C1=C([H])C([H])(C#N)C([H])([H])OC1([H])[H],0.24469722,0.27579328,0.0077121,0.22933418,0.23177019,0.25806699,0.00741859,0.18287892,0.23177019,0.25806699,0.00741859,0.18287892,0.24762063,0.25879242,0.0057,0.2498
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25930566,0.2784966,0.01272464,0.00748043,0.2672596,0.28402975,0.00676018,0.00423752,0.2672596,0.28402975,0.00676018,0.00423752,0.25950904,0.27994166,0.0071,0.0076
+[H]OC([H])([H])C1([H])OC2([H])C([H])([H])C2([H])O1,0.26507541,0.26929384,0.02816513,0.00085285,0.26904452,0.27742535,0.02042908,0.00521665,0.26904452,0.27742535,0.02042908,0.00521665,0.26686993,0.26875884,0.0003,0.0218
+[H]C([H])([H])c1nn(C([H])([H])[H])c(=O)o1,0.23123907,0.25569862,0.17789114,0.0037199,0.22744997,0.25358212,0.17746988,0.00238746,0.22744997,0.25358212,0.17746988,0.00238746,0.2315575,0.2588108,0.1876,0.0048
+[H]N([H])C(=O)C([H])([H])OC(=O)C([H])([H])[H],0.21625473,0.22613182,0.00058611,0.00088579,0.21299092,0.21990532,0.00114835,0.00145363,0.21299092,0.21990532,0.00114835,0.00145363,0.21263895,0.22070542,0.0006,0.0009
+[H]N=C(OC([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H],0.17150368,0.25107848,4.151e-05,0.00929877,0.16550698,0.23042541,2.774e-05,0.00206882,0.16550698,0.23042541,2.774e-05,0.00206882,0.16667657,0.24362965,0.0,0.0071
+[H]C#CC1([H])C([H])([H])C1([H])C([H])([H])C([H])=O,0.161523,0.25150159,0.00080592,0.0061073,0.15567024,0.2191942,0.00103895,0.02363978,0.15567024,0.2191942,0.00103895,0.02363978,0.1563647,0.22678009,0.0007,0.0033
+[H]OC1([H])C2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C12[H],0.2607936,0.28490117,0.01128923,0.01607137,0.27359002,0.29431944,0.00396761,0.00600242,0.27359002,0.29431944,0.00396761,0.00600242,0.26080629,0.28432218,0.0064,0.0088
+[H]OC1([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.17178688,0.23977161,1.911e-05,0.02855314,0.16717109,0.2096497,1.652e-05,0.01817748,0.16717109,0.2096497,1.652e-05,0.01817748,0.16911672,0.23460034,0.0,0.0232
+[H]C1([H])N=C2N3C([H])([H])C3([H])C2([H])C1([H])[H],0.194554,0.23727939,0.00511837,0.04559532,0.19076307,0.23266057,0.00464126,0.03863128,0.19076307,0.23266057,0.00464126,0.03863128,0.1946428,0.23797026,0.0054,0.0557
+[H]N=C1OC([H])([H])C([H])(C([H])=O)N1[H],0.16236459,0.22099916,0.00020971,0.00387619,0.15270378,0.17784084,0.00054009,0.00255829,0.15270378,0.17784084,0.00054009,0.00255829,0.15625446,0.20573375,0.0002,0.0033
+[H]OC([H])([H])C1([H])N([H])C1(C([H])([H])[H])C([H])([H])O[H],0.26444714,0.27064113,0.00788343,0.00691638,0.26808952,0.27779206,0.00896129,0.00215495,0.26808952,0.27779206,0.00896129,0.00215495,0.26492589,0.27015164,0.0045,0.0066
+[H]C1=C(C(=O)C([H])([H])[H])C([H])([H])OC1([H])[H],0.14322446,0.18767918,9.385e-05,0.08425996,0.13766978,0.16615678,7.418e-05,0.0707488,0.13766978,0.16615678,7.418e-05,0.0707488,0.14348407,0.18587441,0.0001,0.1438
+[H]C(=O)C1=C([H])C2([H])N([H])C2([H])C1([H])[H],0.14131576,0.18816297,0.0003289,0.05503596,0.13246649,0.16276634,0.00022065,0.02157034,0.13246649,0.16276634,0.00022065,0.02157034,0.1400921,0.18474621,0.0004,0.0771
+[H]N(C([H])([H])[H])C1([H])C(=NC([H])([H])[H])OC1([H])[H],0.2249809,0.24007584,0.00598402,0.00239914,0.21392414,0.23371853,0.00858807,0.00085873,0.21392414,0.23371853,0.00858807,0.00085873,0.22051433,0.2343284,0.0055,0.0009
+[H]C1=C([H])C2([H])N([H])C3([H])C1([H])N([H])C23[H],0.19637241,0.19709148,0.05764499,0.03740396,0.19367712,0.19516312,0.02201578,0.04309172,0.19367712,0.19516312,0.02201578,0.04309172,0.20328624,0.20467169,0.025,0.0412
+[H]C1([H])OC2([H])OC3([H])C1([H])C3([H])C2([H])[H],0.25398214,0.27411778,0.00468357,0.00234896,0.26395674,0.28315095,0.00622405,0.00648884,0.26395674,0.28315095,0.00622405,0.00648884,0.26313619,0.27960357,0.0056,0.0047
+[H]N([H])c1nnc(N([H])[H])o1,0.23018214,0.2335908,1.961e-05,0.16750595,0.22687659,0.24131382,0.19164211,0.0030937,0.22687659,0.24131382,0.19164211,0.0030937,0.22516679,0.22533584,0.0002,0.141
+[H]C1=C([H])C([H])(C(=O)C([H])([H])[H])OC1([H])[H],0.16191329,0.21878997,0.00411009,0.04776789,0.15328433,0.20425104,0.00636294,0.03668036,0.15328433,0.20425104,0.00636294,0.03668036,0.15770605,0.21879078,0.0038,0.0653
+[H]C1([H])C2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H],0.27069936,0.28831941,0.00075602,0.01802825,0.2729423,0.2982012,0.00034908,0.02759011,0.2729423,0.2982012,0.00034908,0.02759011,0.26961878,0.29109141,0.0005,0.0212
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])[H],0.26242689,0.26389069,0.01269559,0.00039845,0.2745574,0.27638328,0.00651392,0.00130641,0.2745574,0.27638328,0.00651392,0.00130641,0.26141265,0.26395938,0.0001,0.0086
+[H]C(=O)N1C2([H])C3([H])N([H])C2([H])C13[H],0.19818232,0.23860286,0.01466555,0.03063158,0.19574521,0.24261545,0.00664518,0.03689565,0.19574521,0.24261545,0.00664518,0.03689565,0.19479715,0.24425807,0.0078,0.0088
+[H]C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.28951644,0.30251674,0.05333091,0.0179399,0.30491514,0.31240008,0.01546699,0.03756501,0.30491514,0.31240008,0.01546699,0.03756501,0.30469968,0.31215979,0.0368,0.0127
+[H]OC([H])(C#CC#N)C([H])([H])[H],0.21661196,0.22785202,5.586e-05,0.00242673,0.18541825,0.19694963,9.475e-05,0.00161018,0.18541825,0.19694963,9.475e-05,0.00161018,0.18412882,0.19517934,0.0001,0.001
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])[H])OC1([H])[H],0.26630384,0.28856507,0.00890139,0.00948211,0.27847839,0.29949516,0.00359233,0.00051314,0.27847839,0.29949516,0.00359233,0.00051314,0.26514271,0.295358,0.0054,0.0065
+[H]OC([H])([H])C([H])([H])OC([H])([H])C#N,0.2712873,0.2867928,0.00980082,0.01288466,0.25554304,0.26103316,0.00478112,0.00549995,0.25554304,0.26103316,0.00478112,0.00549995,0.26095328,0.27931325,0.0028,0.005
+[H]c1noc(N([H])[H])n1,0.24079786,0.24878616,0.21300324,0.0041179,0.2396222,0.24270657,0.00882397,0.18281095,0.2396222,0.24270657,0.00882397,0.18281095,0.23863909,0.24567292,0.1745,0.0054
+[H]c1noc(C2([H])OC2([H])[H])n1,0.22445133,0.23926443,0.00689015,0.08594833,0.21462139,0.21790488,0.01038646,0.01862678,0.21462139,0.21790488,0.01038646,0.01862678,0.22386219,0.23591964,0.0079,0.1397
+[H]C([H])([H])Oc1nnoc1C([H])([H])[H],0.1874789,0.22195983,0.11123206,0.00748452,0.18971501,0.20723904,0.11992397,0.00858709,0.18971501,0.20723904,0.11992397,0.00858709,0.18902016,0.21008854,0.1298,0.0073
+[H]C1=NC([H])([H])C2([H])N1C(=O)C2([H])[H],0.19515472,0.21610696,0.02119523,0.07811262,0.19088951,0.21150216,0.01130081,0.0209473,0.19088951,0.21150216,0.01130081,0.0209473,0.19161466,0.2136716,0.0112,0.0214
+[H]C([H])([H])N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21511588,0.24595271,0.00180437,0.05585537,0.21183575,0.25711377,0.00122816,0.1578599,0.21183575,0.25711377,0.00122816,0.1578599,0.21270877,0.25285373,0.001,0.0491
+[H]OC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.25972617,0.3139549,0.0110448,0.00066427,0.27296242,0.31715883,0.00432129,0.00132487,0.27296242,0.31715883,0.00432129,0.00132487,0.26381238,0.31462935,0.0069,0.0313
+[H]C(=O)C(=O)OC([H])([H])C([H])([H])[H],0.13124152,0.19513867,5.815e-05,0.00032392,0.12013383,0.18140777,0.0,0.00051671,0.12013383,0.18140777,0.0,0.00051671,0.12484481,0.18850199,0.0,0.0004
+[H]C1([H])OC1([H])C1([H])C2([H])OC1([H])C2([H])[H],0.25923287,0.26500589,0.0051977,0.00047296,0.2758228,0.29059468,0.0021119,0.00149003,0.2758228,0.29059468,0.0021119,0.00149003,0.27170981,0.28634707,0.0021,0.0003
+[H]C1=NC([H])([H])C([H])([H])O1,0.25009426,0.2591625,0.00749983,0.12296127,0.2420208,0.26074616,0.00837782,0.12288706,0.2420208,0.26074616,0.00837782,0.12288706,0.24159007,0.25577163,0.006,0.1196
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.27272659,0.28975454,0.00461357,0.00210291,0.29210996,0.30234906,0.00036653,0.00857485,0.29210996,0.30234906,0.00036653,0.00857485,0.29032335,0.3008851,0.0019,0.0027
+[H]OC([H])(C(=O)C([H])([H])C#N)C([H])([H])[H],0.17603936,0.23108056,0.00036107,0.03177593,0.17175305,0.19873253,0.00021482,0.02116199,0.17175305,0.19873253,0.00021482,0.02116199,0.17263731,0.22438036,0.0003,0.0256
+[H]N([H])C(=O)N([H])[H],0.24723508,0.27427329,0.00162354,0.00017353,0.24425457,0.2731937,0.00041534,0.01139557,0.24425457,0.2731937,0.00041534,0.01139557,0.24239488,0.26569027,0.001,0.0134
+[H]OC([H])([H])c1nc([H])c([H])c([H])n1,0.16355404,0.18186283,0.00417506,3.237e-05,0.16075432,0.1784607,0.00435773,8.711e-05,0.16075432,0.1784607,0.00435773,8.711e-05,0.168944,0.18846524,0.0041,0.0001
+[H]OC12C([H])([H])C1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])[H],0.24340341,0.27179629,0.0014188,0.02073088,0.25587695,0.27808045,0.00164466,0.01171073,0.25587695,0.27808045,0.00164466,0.01171073,0.24308576,0.27481513,0.0008,0.0119
+[H]c1nnn([H])c1C#CC([H])([H])[H],0.20460692,0.22026316,0.00338149,0.33547488,0.18579012,0.2015068,0.00285996,0.29472497,0.18579012,0.2015068,0.00285996,0.29472497,0.19717483,0.20189712,0.0033,0.3207
+[H]c1nn([H])nc1C(=O)N([H])[H],0.19061276,0.22843012,4.274e-05,0.11809887,0.17959617,0.22118924,0.00033462,0.02140753,0.17959617,0.22118924,0.00033462,0.02140753,0.18938765,0.23316344,0.0001,0.1862
+[H]C#CC1(O[H])C([H])([H])C2([H])N([H])C12[H],0.24484834,0.2540837,0.00459689,0.00299117,0.23183221,0.23771538,0.00197487,0.00256093,0.23183221,0.23771538,0.00197487,0.00256093,0.23084824,0.24490853,0.0008,0.0033
+[H]N(C([H])([H])C#N)C([H])([H])C#N,0.24349091,0.29200874,0.00137288,0.03197166,0.22571305,0.26678181,0.00224944,0.02877211,0.22571305,0.26678181,0.00224944,0.02877211,0.2358388,0.27213243,0.0009,0.0
+[H]C#CC1(C([H])([H])OC([H])([H])[H])N([H])C1([H])[H],0.2544094,0.26724777,0.01392182,0.03814402,0.23529238,0.24698033,0.00807369,0.02052262,0.23529238,0.24698033,0.00807369,0.02052262,0.2313811,0.2424794,0.0042,0.0129
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])([H])C2([H])C1([H])C3([H])[H],0.24948235,0.25503885,0.00089821,0.01112707,0.2692179,0.28100732,0.0034673,0.00573195,0.2692179,0.28100732,0.0034673,0.00573195,0.25802436,0.26459514,0.0011,0.0113
+[H]c1oc(C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H],0.23773046,0.25033461,0.26748301,0.0072748,0.23018708,0.25599618,0.27231897,0.00289144,0.23018708,0.25599618,0.27231897,0.00289144,0.22290303,0.25564668,0.2443,0.0036
+[H]C1=C([H])C2([H])N(C(=O)C1([H])[H])C2([H])[H],0.19252896,0.21984552,0.00629175,0.01971919,0.18933438,0.20852179,0.00489104,0.02333416,0.18933438,0.20852179,0.00489104,0.02333416,0.19010059,0.22553428,0.0042,0.0505
+[H]C#CC1(C([H])([H])[H])C([H])([H])C1([H])C#N,0.2590623,0.26972617,0.00862898,0.08921532,0.23523956,0.24473949,0.01349464,0.0762682,0.23523956,0.24473949,0.01349464,0.0762682,0.23276288,0.2426117,0.0052,0.0433
+[H]C([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])C#N,0.29219293,0.30290438,0.04473382,0.03174056,0.28667126,0.29386641,0.00015611,0.00216653,0.28667126,0.29386641,0.00015611,0.00216653,0.28194817,0.2942151,0.0001,0.0075
+[H]OC1([H])C([H])([H])OC(=O)C1([H])[H],0.22100416,0.27668667,0.00059361,0.00569944,0.21459589,0.27716578,0.00093667,0.01449705,0.21459589,0.27716578,0.00093667,0.01449705,0.2149762,0.2753333,0.0006,0.0042
+[H]C(=O)C1=NC([H])([H])C(=O)N1[H],0.13733094,0.1592575,1.367e-05,0.00242977,0.12774194,0.14428964,5.471e-05,0.0020743,0.12774194,0.14428964,5.471e-05,0.0020743,0.13215792,0.1582132,0.0,0.0023
+[H]OC12C(=C([H])C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.23677029,0.2493288,0.1183601,0.00500511,0.2284188,0.23820859,0.12156497,0.01725073,0.2284188,0.23820859,0.12156497,0.01725073,0.22774659,0.25186885,0.1514,0.0046
+[H]C(=NC([H])([H])C1([H])OC1([H])[H])OC([H])([H])[H],0.21937182,0.25954466,0.00149806,0.31940822,0.21013024,0.26068887,0.0012173,0.31896882,0.21013024,0.26068887,0.0012173,0.31896882,0.21170919,0.25567608,0.001,0.2972
+[H]Oc1c([H])c([H])nc([H])c1F,0.195023,0.23423028,0.01023124,0.04696168,0.1925289,0.2003929,0.00264433,0.00127837,0.1925289,0.2003929,0.00264433,0.00127837,0.20126871,0.20370886,0.0034,0.0106
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.2462534,0.25123121,0.33041664,0.07814602,0.23642358,0.25800807,0.40980997,0.00478022,0.23642358,0.25800807,0.40980997,0.00478022,0.2356036,0.24531277,0.3921,0.012
+[H]C#CC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.27032629,0.28184879,0.00014564,0.00450781,0.24911487,0.25972637,6.591e-05,0.00390572,0.24911487,0.25972637,6.591e-05,0.00390572,0.24254187,0.25176963,0.0001,0.0032
+[H]OC12C([H])([H])N(C([H])([H])[H])C1([H])C2([H])[H],0.22910279,0.2343274,0.01223178,0.00147955,0.24116673,0.25235995,0.01134045,0.00267297,0.24116673,0.25235995,0.01134045,0.00267297,0.23623201,0.24050596,0.0096,0.0001
+[H]OC([H])(C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])[H],0.21324084,0.26216082,0.00084616,0.02728547,0.20997655,0.2645415,0.00134608,0.00555211,0.20997655,0.2645415,0.00134608,0.00555211,0.21026494,0.269571,0.0007,0.02
+[H]c1c(C(=O)N([H])[H])c([H])n([H])c1[H],0.19154676,0.21409095,0.00142009,0.03432054,0.18516922,0.20764847,0.00075072,0.0423015,0.18516922,0.20764847,0.00075072,0.0423015,0.19164773,0.2098166,0.0011,0.0705
+[H]C1([H])N=C2OC([H])([H])C2([H])C([H])([H])C1([H])[H],0.22597911,0.25689551,0.00107252,0.07854784,0.21869289,0.25927314,0.00171138,0.09168546,0.21869289,0.25927314,0.00171138,0.09168546,0.22159843,0.25963766,0.0023,0.101
+[H]OC1([H])C([H])=C([H])C(=O)OC1([H])[H],0.1761486,0.22229189,0.0015803,0.0039935,0.16590756,0.20728306,0.00085041,0.0023112,0.16590756,0.20728306,0.00085041,0.0023112,0.17701783,0.22196225,0.001,0.0435
+[H]C([H])([H])Oc1nnn(C([H])([H])[H])n1,0.21577279,0.22736707,0.09070664,0.00743085,0.21645278,0.21862289,0.00814831,0.10771023,0.21645278,0.21862289,0.00814831,0.10771023,0.22122726,0.22314925,0.1279,0.0073
+[H]OC1([H])C2([H])C(=O)C([H])([H])C1([H])C2([H])[H],0.16577135,0.25908885,0.00043628,0.02769638,0.16084983,0.24373188,0.00028574,0.03363679,0.16084983,0.24373188,0.00028574,0.03363679,0.16243937,0.26106353,0.0002,0.0275
+[H]C([H])([H])C([H])([H])C12N(C1([H])[H])C1([H])C([H])([H])C12[H],0.24664731,0.25261049,0.00593095,0.00800791,0.25590029,0.26135367,0.01369547,0.00238824,0.25590029,0.26135367,0.01369547,0.00238824,0.25239069,0.25744005,0.0078,0.0044
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])C([H])([H])[H])C1=O,0.16275487,0.2094968,0.00039403,0.00265431,0.1565505,0.20168624,0.00040547,0.00455462,0.1565505,0.20168624,0.00040547,0.00455462,0.15740104,0.21916563,0.0003,0.0058
+[H]N=C1OC([H])([H])C1([H])N([H])[H],0.2400584,0.2607129,0.01398595,0.01171812,0.226358,0.25336118,0.01134834,0.00852711,0.226358,0.25336118,0.01134834,0.00852711,0.23228146,0.25403339,0.0116,0.0146
+[H]C1=C(C([H])([H])[H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.21544305,0.25488901,0.0685711,0.00306346,0.20594444,0.26698263,0.06685678,0.00079935,0.20594444,0.26698263,0.06685678,0.00079935,0.20459819,0.25113386,0.0741,0.0023
+[H]C1([H])C([H])([H])C2([H])OC1([H])C2([H])[H],0.26674774,0.28046923,0.01853168,0.00156233,0.28552213,0.30181813,0.00810513,0.00924145,0.28552213,0.30181813,0.00810513,0.00924145,0.28127566,0.29531023,0.0067,0.0106
+[H]c1nc2noc([H])c2o1,0.20246623,0.2293749,0.10587567,0.18825898,0.20056743,0.20332654,0.08192103,2.799e-05,0.20056743,0.20332654,0.08192103,2.799e-05,0.20300327,0.21209506,0.1008,0.0
+[H]N=c1c([H])nc([H])nn1[H],0.14469128,0.1450368,0.00258434,0.04781082,0.13562362,0.1402452,0.00164865,0.03971627,0.13562362,0.1402452,0.00164865,0.03971627,0.14485114,0.14547588,0.0517,0.0026
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])([H])C2([H])C([H])([H])C13[H],0.27258204,0.28619715,0.00969385,0.01847646,0.29191437,0.2941659,0.02549071,0.00080049,0.29191437,0.2941659,0.02549071,0.00080049,0.27789105,0.29010652,0.0123,0.0078
+[H]C([H])([H])C([H])([H])C1(C#N)C([H])([H])C([H])([H])C1([H])[H],0.30267685,0.3146586,0.00018038,0.03393677,0.27759143,0.29028516,1.462e-05,0.01565268,0.27759143,0.29028516,1.462e-05,0.01565268,0.27481146,0.28600897,0.0001,0.0149
+[H]C1([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O1,0.28281404,0.29323865,0.00866249,0.11711826,0.29161086,0.30199271,0.00807583,0.10125143,0.29161086,0.30199271,0.00807583,0.10125143,0.28780969,0.29913951,0.0056,0.0937
+[H]OC([H])(C#N)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.27589279,0.29776252,0.02139339,0.00974779,0.26720415,0.27310212,0.00654584,0.01137137,0.26720415,0.27310212,0.00654584,0.01137137,0.26965552,0.27360975,0.0006,0.0171
+[H]N=c1c([H])c(O[H])c([H])nn1[H],0.14631223,0.18035068,0.0256241,0.00079475,0.13995824,0.16953898,0.02564233,0.00035981,0.13995824,0.16953898,0.02564233,0.00035981,0.14757794,0.18948687,0.0334,0.0017
+[H]OC([H])([H])c1nc(N([H])[H])c([H])n1[H],0.20703049,0.21629905,0.10478367,0.01399081,0.20197994,0.22016068,0.09507374,0.03077285,0.20197994,0.22016068,0.09507374,0.03077285,0.20491424,0.21049279,0.0907,0.0223
+[H]C(=O)C1(C([H])([H])[H])OC([H])(C([H])([H])[H])C1([H])[H],0.15831458,0.23251035,0.00140475,0.02191754,0.151098,0.21190926,0.00141988,0.01116895,0.151098,0.21190926,0.00141988,0.01116895,0.15359381,0.23153545,0.0006,0.011
+[H]C#CC#CC([H])([H])C([H])(O[H])C([H])([H])[H],0.20215758,0.21073853,1.334e-05,0.00318223,0.17429088,0.18228139,9.23e-06,0.00276143,0.17429088,0.18228139,9.23e-06,0.00276143,0.17303787,0.18031791,0.0,0.0012
+[H]C(=O)C12OC1([H])C([H])=C([H])C2([H])[H],0.15475194,0.2111002,0.00018743,0.00862041,0.14944227,0.19934352,0.00020966,0.00504426,0.14944227,0.19934352,0.00020966,0.00504426,0.15055831,0.21538045,0.0002,0.003
+[H]N=C1OC2([H])C1(N([H])[H])C2([H])C([H])([H])[H],0.23324722,0.24751671,0.00347034,0.00732937,0.2236883,0.23990477,0.00376689,0.00669317,0.2236883,0.23990477,0.00376689,0.00669317,0.23372203,0.24267417,0.0036,0.0058
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+[H]C1([H])OC2([H])C([H])(O1)C2([H])C([H])([H])[H],0.27458438,0.27516664,0.00324532,0.0155193,0.28312805,0.28344071,0.01336252,0.01151958,0.28312805,0.28344071,0.01336252,0.01151958,0.2777808,0.27949699,0.007,0.0151
+[H]C1=NC([H])([H])C([H])([H])C(=O)O1,0.20821561,0.21950752,0.00124482,0.00755479,0.19937304,0.20529328,0.00151375,0.00602496,0.19937304,0.20529328,0.00151375,0.00602496,0.20311352,0.21175696,0.0011,0.0051
+[H]Oc1c(OC([H])([H])[H])c([H])n([H])c1[H],0.20533671,0.21302097,0.00177176,0.00015804,0.2132588,0.22083888,0.00093018,0.00042634,0.2132588,0.22083888,0.00093018,0.00042634,0.20596527,0.21155484,0.0012,0.0009
+[H]C1=C([H])C2([H])OC2([H])C([H])([H])C([H])([H])C1([H])[H],0.23564408,0.2583958,0.00952236,0.11277551,0.2292744,0.24680622,0.00306359,0.0708974,0.2292744,0.24680622,0.00306359,0.0708974,0.24472846,0.25058263,0.1543,0.0173
+[H]c1noc(C([H])([H])C([H])([H])C([H])([H])[H])c1[H],0.23779301,0.24871962,0.17160768,0.00676198,0.23754375,0.23911357,0.22407667,0.00723165,0.23754375,0.23911357,0.22407667,0.00723165,0.23122308,0.24432421,0.214,0.0057
+[H]OC([H])([H])C1([H])C(=O)N(C([H])([H])[H])C1([H])[H],0.22635621,0.25801577,0.00159407,0.15590856,0.22061562,0.26154779,0.00210702,0.0193101,0.22061562,0.26154779,0.00210702,0.0193101,0.22088182,0.26322439,0.0015,0.106
+[H]C#CC(=O)C(=NC([H])([H])[H])N([H])[H],0.13991418,0.17291007,0.00011482,0.00500418,0.12721737,0.15271659,0.00022057,0.06609142,0.12721737,0.15271659,0.00022057,0.06609142,0.13643187,0.16748873,0.0001,0.0406
+[H]C(=NC([H])([H])[H])OC(=O)C([H])([H])C([H])([H])[H],0.2094038,0.22556057,5.755e-05,0.0019335,0.1969462,0.21786936,0.00022564,0.00238763,0.1969462,0.21786936,0.00022564,0.00238763,0.20281585,0.21843432,0.0001,0.0015
+[H]N1C([H])([H])C1(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H],0.25992953,0.2636197,0.01953451,0.04229047,0.26808654,0.27276355,0.00900192,0.03050286,0.26808654,0.27276355,0.00900192,0.03050286,0.25970748,0.27174289,0.0133,0.0269
+[H]C#Cc1c([H])nn([H])c1C([H])([H])[H],0.22383115,0.23106804,0.10179443,0.17529103,0.21411037,0.21946952,0.20696649,1.45e-05,0.21411037,0.21946952,0.20696649,1.45e-05,0.21201053,0.21577366,0.1991,0.0
+[H]N([H])C(=O)C#CC([H])([H])C([H])([H])C([H])([H])[H],0.1909846,0.24067908,9.444e-05,0.00082679,0.18029288,0.2144369,0.00032265,8.995e-05,0.18029288,0.2144369,0.00032265,8.995e-05,0.18525335,0.21458299,0.0001,0.0001
+[H]OC([H])([H])C12C(=O)N([H])C1([H])C2([H])[H],0.20476684,0.23695322,0.00491982,0.02763089,0.20021715,0.2367751,0.00240597,0.00491595,0.20021715,0.2367751,0.00240597,0.00491595,0.20113273,0.23876037,0.0025,0.0082
+[H]OC([H])([H])C([H])([H])C1(O[H])C([H])([H])C([H])([H])C1([H])[H],0.26394405,0.26694553,0.01725958,0.00034988,0.27320672,0.27956702,0.00927926,0.00099503,0.27320672,0.27956702,0.00927926,0.00099503,0.26394468,0.26501776,0.0016,0.0102
+[H]Oc1nc([H])nc(O[H])n1,0.19167885,0.20731702,0.0,0.05287886,0.18726513,0.19445705,0.0,0.00651729,0.18726513,0.19445705,0.0,0.00651729,0.19362117,0.20323112,0.0,0.0055
+[H]C#CC(=O)OC([H])=NC([H])([H])[H],0.18840739,0.21012293,1.272e-05,0.00088679,0.17100031,0.18446627,5.929e-05,0.00042036,0.17100031,0.18446627,5.929e-05,0.00042036,0.17914194,0.1961385,0.0,0.0002
+[H]C([H])([H])C([H])([H])C(=O)C1([H])C([H])([H])C1([H])[H],0.17190604,0.26425877,2.87e-06,0.03088126,0.16903097,0.26630472,2.67e-06,0.19575778,0.16903097,0.26630472,2.67e-06,0.19575778,0.16981128,0.26954528,0.0,0.2063
+[H]OC1([H])C([H])([H])C2([H])OC2([H])C1([H])C([H])([H])[H],0.28365818,0.28809326,0.00798443,0.01323663,0.28838874,0.2994222,0.00748982,0.00582568,0.28838874,0.2994222,0.00748982,0.00582568,0.28882397,0.29748946,0.0092,0.0009
+[H]N=C1OC([H])([H])C(=N[H])N1C([H])([H])[H],0.23641243,0.23678442,0.00289642,0.46120207,0.22774173,0.23653942,0.00137363,0.32778935,0.22774173,0.23653942,0.00137363,0.32778935,0.23167142,0.23968645,0.0014,0.4038
+[H]C#CC([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],0.26661822,0.28032466,0.00010065,0.01090029,0.24399936,0.25683302,0.00014539,0.00966107,0.24399936,0.25683302,0.00014539,0.00966107,0.23839655,0.24986969,0.0001,0.005
+[H]c1c(C([H])([H])[H])c(C([H])([H])[H])n([H])c1N([H])[H],0.20032924,0.22045359,0.00458878,0.06720163,0.21139431,0.21751391,0.01031249,0.17597544,0.21139431,0.21751391,0.01031249,0.17597544,0.19554316,0.21194071,0.0053,0.1053
+[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.26450333,0.27838055,0.013509,0.01476671,0.27681893,0.28230848,0.00953884,0.00334848,0.27681893,0.28230848,0.00953884,0.00334848,0.26325747,0.27562362,0.0081,0.0097
+[H]C(=O)C([H])([H])OC([H])(C#N)C([H])([H])[H],0.16228578,0.26117188,5.546e-05,0.00882149,0.15718824,0.22937648,2.411e-05,0.00762161,0.15718824,0.22937648,2.411e-05,0.00762161,0.15694534,0.2503658,0.0001,0.0086
+[H]C#CC([H])([H])C([H])(C#C[H])C([H])=O,0.16291575,0.25743019,0.00185053,0.00202208,0.1555326,0.21376463,0.00305628,0.00312166,0.1555326,0.21376463,0.00305628,0.00312166,0.15707764,0.22678009,0.0019,0.0015
+[H]c1c(C([H])([H])[H])c(C([H])([H])[H])n([H])c1C([H])([H])[H],0.21136484,0.24122236,0.00029895,0.00373647,0.2207751,0.22668089,0.00023672,0.2901685,0.2207751,0.22668089,0.00023672,0.2901685,0.20675905,0.22173808,0.0003,0.2704
+[H]Oc1c([H])c(N([H])[H])c([H])n1[H],0.19760803,0.20175828,0.00021058,0.00567702,0.20091252,0.21291161,0.0005485,0.01227202,0.20091252,0.21291161,0.0005485,0.01227202,0.19197848,0.19692126,0.0003,0.0048
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])C#N,0.27417141,0.29520179,0.00306814,0.03470914,0.273113,0.27828583,0.00398687,0.01125909,0.273113,0.27828583,0.00398687,0.01125909,0.27638433,0.28209517,0.0006,0.0013
+[H]C([H])([H])C([H])([H])c1noc(=O)o1,0.26728048,0.27121872,0.11299947,0.00227645,0.25861624,0.26272385,0.00255246,0.10433786,0.25861624,0.26272385,0.00255246,0.10433786,0.261273,0.26752406,0.0003,0.1265
+[H]C([H])([H])C(=O)C(=O)N1C([H])([H])C1([H])[H],0.12528725,0.18538951,0.00061198,0.03845221,0.11826696,0.17783911,0.00047406,0.02899369,0.11826696,0.17783911,0.00047406,0.02899369,0.12336749,0.18391567,0.0004,0.0213
+[H]N=c1onnc([H])c1[H],0.1450511,0.15089648,0.00196869,0.01700487,0.12967307,0.1420704,0.00146647,0.02910461,0.12967307,0.1420704,0.00146647,0.02910461,0.1418083,0.15439127,0.0026,0.0471
+[H]OC1(C([H])([H])C([H])([H])[H])C2([H])OC1([H])C2([H])[H],0.25915288,0.27644893,0.00547997,0.01154501,0.28078521,0.28906724,0.0018933,0.00879544,0.28078521,0.28906724,0.0018933,0.00879544,0.27123575,0.27984244,0.0032,0.0096
+[H]N1C(=O)C2([H])C1([H])C1([H])N([H])C21[H],0.20826735,0.24114817,0.0025626,0.00909261,0.20527394,0.24373143,0.00235018,0.00412703,0.20527394,0.24373143,0.00235018,0.00412703,0.20568965,0.24308944,0.002,0.0057
+[H]N1C2([H])C([H])([H])C3(OC3([H])[H])C12[H],0.24432848,0.28352232,0.00466088,0.02780134,0.25240002,0.28709264,0.00253955,0.00187612,0.25240002,0.28709264,0.00253955,0.00187612,0.24388322,0.28642057,0.0037,0.0316
+[H]OC1([H])C2([H])OC([H])=NC12C([H])([H])[H],0.22512887,0.24576065,0.02152608,0.04331637,0.21835782,0.23645884,0.01207345,0.04021415,0.21835782,0.23645884,0.01207345,0.04021415,0.22504552,0.23933366,0.0132,0.048
+[H]C([H])([H])C1([H])C2([H])C3([H])C([H])([H])C([H])([H])C3([H])C12[H],0.26338913,0.27035921,0.00183915,0.01039542,0.26904443,0.28134792,0.00232793,0.01352258,0.26904443,0.28134792,0.00232793,0.01352258,0.26302227,0.26497366,0.0128,0.0024
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C#N,0.27580291,0.30706237,0.01128225,0.01813557,0.27394213,0.28645435,0.00721127,0.00107789,0.27394213,0.28645435,0.00721127,0.00107789,0.27996739,0.28270521,0.0051,0.0052
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.21568368,0.26604197,0.00095332,0.21352463,0.21177959,0.27500207,0.00117893,0.18902807,0.21177959,0.27500207,0.00117893,0.18902807,0.21070961,0.27072493,0.001,0.1973
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])OC([H])([H])[H])C1([H])[H],0.26095013,0.27231485,0.00569035,0.04180628,0.27508182,0.2867381,0.00512329,0.06139192,0.27508182,0.2867381,0.00512329,0.06139192,0.2601595,0.2776191,0.0041,0.0436
+[H]C1=C([H])C([H])([H])C(=O)C([H])([H])OC1([H])[H],0.16469445,0.23621206,0.00082018,0.05888153,0.1591818,0.21918009,0.00127254,0.00189393,0.1591818,0.21918009,0.00127254,0.00189393,0.16163456,0.23981875,0.0008,0.0761
+[H]c1c(C([H])([H])[H])n([H])c(=O)n1C([H])([H])[H],0.21358021,0.22200448,0.00102456,0.19506502,0.21801593,0.22558027,0.21981101,0.00025407,0.21801593,0.22558027,0.21981101,0.00025407,0.21298072,0.21806682,0.0008,0.2217
+[H]N=C([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.24066243,0.27649191,0.00226113,0.2809739,0.23247807,0.2783553,0.00151285,0.15025693,0.23247807,0.2783553,0.00151285,0.15025693,0.23289885,0.2753039,0.0013,0.2336
+[H]N=C1OC([H])(C([H])=O)OC1([H])[H],0.1552953,0.24929165,0.0001851,0.00907812,0.14541122,0.21897922,0.0002389,0.01140542,0.14541122,0.21897922,0.0002389,0.01140542,0.1485812,0.24089183,0.0001,0.0068
+[H]C1([H])OC1([H])C#CC1([H])C([H])([H])C1([H])[H],0.24607989,0.25179478,0.00054146,0.12167213,0.22293025,0.22949728,5.993e-05,0.06945992,0.22293025,0.22949728,5.993e-05,0.06945992,0.22227829,0.22815819,0.0003,0.0606
+[H]C1([H])N2C3([H])C1([H])OC1([H])C2([H])C13[H],0.21260052,0.239537,0.00327746,0.00553434,0.23083438,0.25236025,0.00371615,0.00092556,0.23083438,0.25236025,0.00371615,0.00092556,0.22517047,0.25192398,0.0043,0.0039
+[H]C#CC([H])([H])C#CC(=O)C([H])([H])[H],0.15417121,0.21831449,9.272e-05,0.00012343,0.14552098,0.18747794,5.511e-05,0.00017242,0.14552098,0.18747794,5.511e-05,0.00017242,0.15090008,0.18970369,0.0001,0.0002
+[H]C([H])([H])C1(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],0.27203985,0.30060289,0.02655708,0.02713156,0.29086471,0.30146511,0.02170167,3.5e-07,0.29086471,0.30146511,0.02170167,3.5e-07,0.29307954,0.30138857,0.0246,0.0318
+[H]C([H])([H])OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.2706739,0.29542602,0.02486998,0.02706905,0.28215785,0.30186117,0.02378266,0.02915383,0.28215785,0.30186117,0.02378266,0.02915383,0.274907,0.29385496,0.0209,0.0324
+[H]C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H],0.17042791,0.24904699,0.0,0.01628805,0.16640377,0.27130022,2e-08,0.01448263,0.16640377,0.27130022,2e-08,0.01448263,0.16658837,0.26201167,0.0,0.0141
+[H]N([H])C(C#N)=NC([H])([H])[H],0.2015322,0.23908493,0.0017555,0.22573004,0.18430669,0.22386172,0.00100999,0.18761023,0.18430669,0.22386172,0.00100999,0.18761023,0.19137211,0.22678009,0.001,0.2322
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])C#N)C1([H])[H],0.2637761,0.3006011,0.00509336,0.01664613,0.27489181,0.28384489,0.00471666,0.00544992,0.27489181,0.28384489,0.00471666,0.00544992,0.26294142,0.28090449,0.0037,0.0001
+[H]C1=C(C([H])([H])C#N)C([H])([H])OC1([H])[H],0.22755763,0.26298982,0.07696772,0.01696115,0.21143431,0.25397911,0.08300733,0.00078618,0.21143431,0.25397911,0.08300733,0.00078618,0.22869105,0.2602918,0.1423,0.0092
+[H]C(=O)c1onnc1C([H])([H])[H],0.14224645,0.20252157,0.00014508,0.21915876,0.13026101,0.1759855,8.154e-05,0.00293276,0.13026101,0.1759855,8.154e-05,0.00293276,0.13697944,0.18756121,0.0002,0.0039
+[H]OC1([H])C([H])=C([H])C2(C([H])([H])[H])N([H])C12[H],0.21685678,0.25170733,0.00706583,0.01445609,0.20177254,0.23526906,0.00469173,0.01062639,0.20177254,0.23526906,0.00469173,0.01062639,0.21613748,0.2448681,0.0168,0.1044
+[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])=O,0.17188248,0.26953804,0.00017973,0.00130358,0.16741141,0.2091065,0.00013905,0.02557086,0.16741141,0.2091065,0.00013905,0.02557086,0.16714328,0.23267835,0.0001,0.0343
+[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])OC([H])([H])[H],0.26317919,0.27660104,0.00195137,0.04299184,0.27007641,0.28931666,0.00379378,0.05610519,0.27007641,0.28931666,0.00379378,0.05610519,0.26315089,0.28148513,0.0009,0.0286
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.16121186,0.26730422,0.0002744,0.00044548,0.15506924,0.216005,0.00060039,0.00055155,0.15506924,0.216005,0.00060039,0.00055155,0.15601559,0.23827895,0.0002,0.0004
+[H]c1noc(=O)nc1[H],0.12260181,0.16864983,0.00335958,0.04617537,0.11580638,0.15834161,0.00293987,0.00098745,0.11580638,0.15834161,0.00293987,0.00098745,0.12516453,0.1741771,0.0033,0.0533
+[H]N(C([H])([H])[H])C([H])(C#N)C#CC([H])([H])[H],0.24183478,0.26385854,0.00751956,0.00034619,0.2234314,0.23517482,0.00844837,0.00272172,0.2234314,0.23517482,0.00844837,0.00272172,0.2343725,0.23745944,0.0013,0.0075
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+[H]N1C([H])([H])C1([H])C1([H])OC([H])([H])C([H])([H])O1,0.26351494,0.28250079,0.00464144,0.02158743,0.27126593,0.29497603,0.00536429,0.03541158,0.27126593,0.29497603,0.00536429,0.03541158,0.26167357,0.28932009,0.0036,0.0222
+[H]C12C3([H])C1([H])C1([H])C4([H])C1([H])C3([H])C24[H],0.27789806,0.28315658,0.00255241,0.0,0.28515403,0.28724701,0.00137015,0.00777142,0.28515403,0.28724701,0.00137015,0.00777142,0.27415732,0.281724,0.008,0.0022
+[H]c1nc([H])n(C([H])(C([H])([H])[H])C([H])([H])[H])n1,0.23629498,0.25276708,0.00398469,0.07782754,0.2294235,0.26068639,0.00400834,0.1249483,0.2294235,0.26068639,0.00400834,0.1249483,0.23777916,0.25609135,0.004,0.1256
+[H]c1nc(C2([H])C([H])([H])C2([H])[H])c([H])o1,0.23401278,0.24586066,0.08026479,0.0036063,0.23052336,0.23784732,0.06707625,0.00724207,0.23052336,0.23784732,0.06707625,0.00724207,0.22709981,0.242156,0.0895,0.0039
+[H]OC([H])([H])C1(C([H])([H])OC([H])([H])[H])OC1([H])[H],0.27443805,0.27897377,0.02133247,0.00515337,0.28130261,0.28843197,0.00810181,0.02456109,0.28130261,0.28843197,0.00810181,0.02456109,0.27791677,0.28017318,0.0165,0.0047
+[H]c1nnnn1C([H])([H])C([H])([H])[H],0.22394746,0.24077853,0.00022028,0.00865523,0.21371977,0.22919956,0.00175004,0.00940414,0.21371977,0.22919956,0.00175004,0.00940414,0.2248875,0.23457094,0.0037,0.0079
+[H]OC([H])([H])C(=O)N([H])C([H])=O,0.17682947,0.20811731,0.00122064,1.385e-05,0.16711737,0.20016837,0.00114761,6.63e-06,0.16711737,0.20016837,0.00114761,6.63e-06,0.17052422,0.20095266,0.0012,0.0
+[H]OC1(C([H])([H])[H])C2([H])N3C([H])(C2([H])[H])C31[H],0.25187795,0.26647087,0.01548168,0.0042744,0.26757485,0.28331106,0.00514434,0.00679812,0.26757485,0.28331106,0.00514434,0.00679812,0.25975526,0.27280494,0.0112,0.0075
+[H]N=c1nc([H])n([H])c(=O)o1,0.20214061,0.20841006,0.00417598,0.21168592,0.19199389,0.19325032,0.00198451,0.00396686,0.19199389,0.19325032,0.00198451,0.00396686,0.19638104,0.20522293,0.0027,0.1997
+[H]C1([H])OC([H])([H])C2=C1C([H])([H])OC2([H])[H],0.24343035,0.25720904,0.17114296,0.0513885,0.22597699,0.23354509,0.18437597,0.0,0.22597699,0.23354509,0.18437597,0.0,0.23847372,0.25258179,0.2415,0.0428
+[H]C(=O)C12N(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.15651984,0.18768111,0.00051929,0.01652181,0.15086551,0.1704323,0.00087285,0.00798046,0.15086551,0.1704323,0.00087285,0.00798046,0.15364525,0.18492261,0.0005,0.0142
+[H]OC1([H])C([H])(C#N)C1([H])C#N,0.26364504,0.26965776,0.00016306,0.02726565,0.24223604,0.24372343,2.452e-05,0.01765884,0.24223604,0.24372343,2.452e-05,0.01765884,0.24994319,0.25021146,0.0013,0.0048
+[H]C#CC([H])([H])N([H])C(=O)N([H])[H],0.25203896,0.2577489,0.00106931,0.00816404,0.24171507,0.24818224,0.00799726,0.00034159,0.24171507,0.24818224,0.00799726,0.00034159,0.23582777,0.24801017,0.0022,0.0005
+[H]C(=O)C1([H])OC([H])([H])OC1=O,0.15990928,0.21479067,0.00072714,0.00812853,0.15206715,0.20240137,0.00105694,0.01106214,0.15206715,0.20240137,0.00105694,0.01106214,0.15415607,0.20852302,0.0004,0.0067
+[H]N=c1nc([H])nc([H])o1,0.15899853,0.17258684,0.00365214,0.05486722,0.15079729,0.16424589,0.00287578,0.04445447,0.15079729,0.16424589,0.00287578,0.04445447,0.15852924,0.1717884,0.003,0.0596
+[H]C#CC#CC([H])([H])C1([H])OC1([H])[H],0.20266338,0.211564,1.886e-05,0.00227176,0.17469881,0.18307501,2.017e-05,0.00185417,0.17469881,0.18307501,2.017e-05,0.00185417,0.17335759,0.18084711,0.0,0.001
+[H]N=c1onc(F)c([H])c1[H],0.15802505,0.17144536,0.05480405,0.00018559,0.14984628,0.15815637,0.05331584,1.7e-07,0.14984628,0.15815637,0.05331584,1.7e-07,0.15745248,0.17623874,0.0731,0.0001
+[H]OC1([H])C(O[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.2336818,0.25817288,0.00130459,0.00657183,0.24722269,0.26900991,0.00220405,0.00136657,0.24722269,0.26900991,0.00220405,0.00136657,0.23481349,0.25871158,0.0016,0.0026
+[H]OC([H])([H])C#CC(=O)C([H])([H])[H],0.15493886,0.22286471,0.00010526,6.608e-05,0.1465341,0.19288549,6.604e-05,0.00017713,0.1465341,0.19288549,6.604e-05,0.00017713,0.15180411,0.1946869,0.0001,0.0001
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C2([H])OC1([H])[H],0.23253519,0.24314864,0.04981044,0.03410832,0.22303243,0.22971821,0.05422186,0.01730341,0.22303243,0.22971821,0.05422186,0.01730341,0.23080414,0.24703632,0.1094,0.0109
+[H]C(=O)N([H])C([H])([H])C1(C([H])([H])[H])N([H])C1([H])[H],0.21674513,0.26020047,0.00078097,0.01474364,0.21341191,0.26641604,0.00115656,0.09840877,0.21341191,0.26641604,0.00115656,0.09840877,0.21178269,0.2602918,0.001,0.0127
+[H]OC([H])(C([H])([H])[H])C12N(C([H])([H])C1([H])[H])C2([H])[H],0.24943559,0.26431766,0.00170071,0.01725842,0.25754441,0.27474347,0.00481104,0.00618125,0.25754441,0.27474347,0.00481104,0.00618125,0.25802069,0.26761961,0.0029,0.014
+[H]C(=O)c1c(N([H])[H])nc([H])n1[H],0.15526978,0.17147621,0.00028011,0.3134634,0.15007007,0.17251517,0.00022824,0.25796565,0.15007007,0.17251517,0.00022824,0.25796565,0.15557459,0.17087334,0.0004,0.298
+[H]C(=O)C(=O)C(=O)C([H])([H])C([H])([H])[H],0.09555735,0.14193104,0.00053183,0.00052931,0.08181828,0.1325872,0.00033629,0.00052145,0.08181828,0.1325872,0.00033629,0.00052145,0.09100603,0.13776587,0.0002,0.0003
+[H]C([H])([H])C(C#N)(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.31534878,0.31727246,0.002219,0.009605,0.28684523,0.29962696,0.00010878,0.00291988,0.28684523,0.29962696,0.00010878,0.00291988,0.28340712,0.29496846,0.0,0.0041
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.26520505,0.2867797,0.02592488,0.00461364,0.27718299,0.29696708,0.02281096,0.00492008,0.27718299,0.29696708,0.02281096,0.00492008,0.27212875,0.28707838,0.0248,0.0051
+[H]OC1([H])C(=O)C2([H])C([H])([H])C12[H],0.16198433,0.25176306,0.00041795,0.10093278,0.15446931,0.24058005,0.00067833,0.02790147,0.15446931,0.24058005,0.00067833,0.02790147,0.15792288,0.24767943,0.0005,0.0746
+[H]c1nnoc1C(=O)C([H])([H])[H],0.14716516,0.2087423,0.0001732,0.20391311,0.13530351,0.18026603,0.00010636,0.00269071,0.13530351,0.18026603,0.00010636,0.00269071,0.14278583,0.19247827,0.0002,0.0038
+[H]C(=O)C1([H])OC([H])(C([H])([H])[H])C([H])=C1[H],0.15745248,0.21571285,0.00290266,0.04363757,0.1490711,0.19962153,0.00457931,0.02339241,0.1490711,0.19962153,0.00457931,0.02339241,0.15209811,0.21441026,0.0025,0.047
+[H]C(=O)C([H])(C#N)C1([H])OC1([H])[H],0.16104322,0.25208043,0.0005861,0.0092553,0.15548526,0.21502155,0.00075858,0.00603419,0.15548526,0.21502155,0.00075858,0.00603419,0.15566647,0.24502245,0.0004,0.0072
+[H]c1c([H])c([H])c(C([H])([H])[H])c(N([H])[H])c1[H],0.17741565,0.21424424,0.03493498,0.15218835,0.18312675,0.21261455,0.0464158,0.10007628,0.18312675,0.21261455,0.0464158,0.10007628,0.18318069,0.20877292,0.0451,0.0847
+[H]C#CC#CC([H])([H])C([H])([H])C([H])([H])O[H],0.20320792,0.21180647,3.78e-06,0.00133208,0.17540661,0.18350779,7.1e-06,0.00090561,0.17540661,0.18350779,7.1e-06,0.00090561,0.17398968,0.1810823,0.0,0.0006
+[H]C([H])([H])N1C(=O)OC2([H])C([H])([H])C12[H],0.260481,0.26652326,0.01465399,0.0909026,0.26134731,0.26627958,0.00937226,0.05873711,0.26134731,0.26627958,0.00937226,0.05873711,0.26142735,0.26328319,0.0052,0.0178
+[H]OC1(C([H])([H])[H])C2([H])N3C([H])([H])C1([H])C32[H],0.25159183,0.27073713,0.00793949,0.00412558,0.2637011,0.28605268,0.00379293,0.00138797,0.2637011,0.28605268,0.00379293,0.00138797,0.26045717,0.27573019,0.009,0.0032
+[H]C([H])([H])C1(C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])O1,0.27870704,0.2800439,0.00313497,0.02159424,0.28975401,0.29212523,0.01115472,0.00465933,0.28975401,0.29212523,0.01115472,0.00465933,0.28978313,0.29206159,0.0097,0.0044
+[H]C(=O)C([H])([H])C([H])([H])C#N,0.16136297,0.28510824,0.00012347,0.03701265,0.15576648,0.27354686,0.0001183,0.00092626,0.15576648,0.27354686,0.0001183,0.00092626,0.15580611,0.28048923,0.0001,0.0002
+[H]C(=O)N([H])C([H])=NC([H])(C([H])([H])[H])C([H])([H])[H],0.19359762,0.21500716,4.87e-06,0.00338768,0.18404215,0.20540156,1.868e-05,0.00304158,0.18404215,0.20540156,1.868e-05,0.00304158,0.18889153,0.20808938,0.0,0.0027
+[H]OC([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.27852242,0.2886583,0.00135857,0.00697089,0.28922077,0.30137466,0.00130259,0.00545378,0.28922077,0.30137466,0.00130259,0.00545378,0.2780013,0.29937103,0.0031,0.0237
+[H]Oc1nc(O[H])n([H])c1N([H])[H],0.20766181,0.22240568,7.904e-05,5.243e-05,0.22254816,0.22341341,0.00016356,5.112e-05,0.22254816,0.22341341,0.00016356,5.112e-05,0.20304002,0.21704519,0.0,0.0
+[H]OC([H])([H])C1=NC([H])([H])C2([H])N1C2([H])[H],0.21633408,0.2528272,0.02018127,0.05796451,0.2105042,0.23102799,0.01785327,0.04892905,0.2105042,0.23102799,0.01785327,0.04892905,0.21590229,0.24848056,0.0177,0.0704
+[H]C#CC([H])([H])C1([H])C([H])([H])C1([H])[H],0.27074241,0.28275802,1.352e-05,0.00831617,0.24905153,0.26033174,6.154e-05,0.00709858,0.24905153,0.26033174,6.154e-05,0.00709858,0.24222583,0.2518468,0.0,0.0036
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.1577146,0.25570896,0.00029122,0.01954425,0.15314217,0.2554103,0.00035503,0.00277413,0.15314217,0.2554103,0.00035503,0.00277413,0.15404215,0.26522723,0.0003,0.0132
+[H]C1=C([H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])[H],0.20450407,0.20502702,0.4676579,0.0010724,0.19581523,0.20349896,0.00108196,0.39947634,0.19581523,0.20349896,0.00108196,0.39947634,0.20305472,0.20403593,0.001,0.3997
+[H]OC([H])([H])C1(C([H])([H])[H])N2C([H])([H])C([H])([H])C21[H],0.25438081,0.26225046,0.00517374,0.02357425,0.27315245,0.27463035,0.00257654,0.0328631,0.27315245,0.27463035,0.00257654,0.0328631,0.26096063,0.27290049,0.0159,0.0126
+[H]C#CC#CC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.19419578,0.20587675,0.00012709,0.01700676,0.16699735,0.17870998,0.00012553,0.01005656,0.16699735,0.17870998,0.00012553,0.01005656,0.16650752,0.17713175,0.0001,0.0082
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])C([H])([H])[H],0.26610007,0.29035678,0.01801715,0.04825733,0.27751422,0.30043988,0.00601124,0.00012715,0.27751422,0.30043988,0.00601124,0.00012715,0.26936153,0.30131874,0.0095,0.0166
+[H]N1C2([H])C3([H])OC(C([H])([H])[H])(C3([H])[H])C12[H],0.23587579,0.26080101,0.00353166,0.00590087,0.24809687,0.27651385,0.0047946,0.00150472,0.24809687,0.27651385,0.0047946,0.00150472,0.23825323,0.27315774,0.0036,0.0277
+[H]Oc1oc(N([H])[H])c([H])c1[H],0.22237425,0.2387575,3.32e-06,0.00026234,0.22146199,0.22879337,0.21249814,5.609e-05,0.22146199,0.22879337,0.21249814,5.609e-05,0.21413464,0.21711134,0.0,0.1958
+[H]C1=C2C([H])([H])C([H])([H])C2([H])OC1=O,0.18519184,0.21756385,0.00030164,0.18438487,0.1777094,0.21358699,0.00061304,0.21148726,0.1777094,0.21358699,0.00061304,0.21148726,0.18952362,0.21514893,0.0024,0.2386
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])O[H],0.25956507,0.28607101,0.00695496,0.01184425,0.26864732,0.28940972,0.00956903,0.00837314,0.26864732,0.28940972,0.00956903,0.00837314,0.25963031,0.28699386,0.0064,0.009
+[H]OC1([H])C(=O)C2([H])N([H])C1([H])C2([H])[H],0.15194591,0.22764712,0.00033284,0.00210602,0.14401358,0.20638707,0.00026662,0.00067176,0.14401358,0.20638707,0.00026662,0.00067176,0.14826515,0.22494997,0.0002,0.0018
+[H]C#CC12N([H])C1([H])C([H])=C([H])C2([H])[H],0.22138232,0.25245519,0.07633323,0.00509244,0.20744424,0.23010157,0.0574356,0.00125835,0.20744424,0.23010157,0.0574356,0.00125835,0.21797127,0.23053587,0.0787,0.0076
+[H]C([H])(C#N)C1([H])OC1([H])C#N,0.26808438,0.2885661,0.01658317,0.0118809,0.2535833,0.26414546,0.01023955,0.00999594,0.2535833,0.26414546,0.01023955,0.00999594,0.2588549,0.26827008,0.0177,0.0053
+[H]OC([H])([H])C1([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.26908843,0.27648864,0.0021454,0.01053229,0.28112597,0.2940811,0.00057017,0.00677122,0.28112597,0.2940811,0.00057017,0.00677122,0.27593231,0.29084886,0.0011,0.0102
+[H]C(=O)C1=C([H])C([H])([H])C2([H])C([H])([H])C12[H],0.14369164,0.20373174,0.00032469,0.18126241,0.13483789,0.18628098,0.00025823,0.13090011,0.13483789,0.18628098,0.00025823,0.13090011,0.14200307,0.19301848,0.0004,0.1844
+[H]Oc1nnnnc1[H],0.12813646,0.14746763,0.0046018,0.00128485,0.12127851,0.13729928,0.00500249,0.00098317,0.12127851,0.13729928,0.00500249,0.00098317,0.13149644,0.15261995,0.0054,0.001
+[H]C#CC([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26966724,0.2807156,0.00030195,0.01082276,0.24885433,0.25905308,5.885e-05,0.00736168,0.24885433,0.25905308,5.885e-05,0.00736168,0.24229565,0.25114856,0.0001,0.0049
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.31563175,0.32250483,0.00514324,0.05322806,0.32304536,0.32868171,0.00440511,0.04920387,0.32304536,0.32868171,0.00440511,0.04920387,0.31261549,0.31738555,0.0044,0.0413
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])OC1([H])[H],0.22841421,0.25660271,0.06663402,0.00198352,0.21958019,0.26697725,0.07469749,0.00069081,0.21958019,0.26697725,0.07469749,0.00069081,0.23364854,0.26194919,0.1216,0.0018
+[H]OC([H])(C(F)(F)F)C([H])([H])C([H])([H])[H],0.29740204,0.34513704,0.01278162,0.00558815,0.30554776,0.34116614,0.00553449,0.00346087,0.30554776,0.34116614,0.00553449,0.00346087,0.29414895,0.33993126,0.0088,0.004
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])[H],0.28492534,0.29760458,0.00446927,0.02799659,0.29990126,0.30976921,0.0051496,0.0031943,0.29990126,0.30976921,0.0051496,0.0031943,0.28796771,0.30199493,0.0041,0.0156
+[H]OC([H])([H])C([H])([H])C12N([H])C1([H])C([H])([H])C2([H])[H],0.26602917,0.27036035,0.01157696,0.00464873,0.27680035,0.28132643,0.00418664,0.00376941,0.27680035,0.28132643,0.00418664,0.00376941,0.26461719,0.27173554,0.0064,0.0054
+[H]N1C2([H])C([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C12[H],0.24734006,0.26728295,0.00736417,0.02831319,0.25625818,0.27479443,0.00934262,0.01024759,0.25625818,0.27479443,0.00934262,0.01024759,0.24942502,0.27871791,0.0044,0.0281
+[H]OC1([H])C([H])(C([H])([H])[H])N2C([H])([H])C21C([H])([H])[H],0.23709658,0.266284,0.01053024,0.00802889,0.24722349,0.27911681,0.00800884,0.00314692,0.24722349,0.27911681,0.00800884,0.00314692,0.24475786,0.27226105,0.0062,0.0029
+[H]N([H])C(=O)C([H])([H])C([H])([H])OC([H])([H])[H],0.2169035,0.26174881,0.00028951,0.02440736,0.21404025,0.26505711,0.00079261,0.00321902,0.21404025,0.26505711,0.00079261,0.00321902,0.21308361,0.27029129,0.0003,0.0114
+[H]N([H])C([H])([H])C(C#N)(N([H])[H])C([H])([H])C([H])([H])[H],0.25470894,0.26208635,0.00744555,0.03677746,0.25203782,0.25679609,0.00596923,0.00032458,0.25203782,0.25679609,0.00596923,0.00032458,0.25061937,0.25819341,0.0064,0.0246
+[H]c1onnc1C([H])([H])OC([H])([H])[H],0.21911499,0.22216388,0.07663762,0.0065728,0.20804453,0.21423656,0.00771565,0.02194908,0.20804453,0.21423656,0.00771565,0.02194908,0.21042664,0.21741268,0.0069,0.0793
+[H]C(=O)C1([H])N([H])C([H])([H])C1([H])OC([H])([H])[H],0.15570429,0.21627134,0.00019398,0.00436393,0.14872781,0.18711378,0.00018376,0.00147019,0.14872781,0.18711378,0.00018376,0.00147019,0.1510728,0.20686563,0.0001,0.0032
+[H]N=C1OC([H])([H])C(=O)C([H])([H])C1([H])[H],0.16212914,0.24666554,0.00016372,0.01196345,0.15706255,0.21674666,0.00020768,0.00283757,0.15706255,0.21674666,0.00020768,0.00283757,0.15923483,0.23996574,0.0001,0.0072
+[H]N1C2([H])C(=O)C([H])(C#N)C12[H],0.16985829,0.21637871,0.00067133,0.01990371,0.16135722,0.19879154,0.0007017,0.01411049,0.16135722,0.19879154,0.0007017,0.01411049,0.16403796,0.21160997,0.0004,0.0191
+[H]N=C1OC([H])([H])C([H])(C([H])([H])O[H])C1([H])[H],0.2501991,0.27101024,0.00930501,0.00189989,0.24175774,0.28234108,0.00920253,0.11513996,0.24175774,0.28234108,0.00920253,0.11513996,0.24319601,0.26830315,0.007,0.0008
+[H]c1nc(C([H])([H])[H])nc(=O)n1[H],0.15785407,0.18407209,0.00278984,0.06018962,0.15252535,0.18370829,0.0024053,0.00018827,0.15252535,0.18370829,0.0024053,0.00018827,0.16181095,0.19219897,0.0025,0.0543
+[H]OC([H])([H])C1([H])N2C3([H])C([H])([H])C2([H])C13[H],0.25669621,0.26513146,0.0010259,0.00332889,0.27333719,0.28915784,0.00357733,0.00507482,0.27333719,0.28915784,0.00357733,0.00507482,0.26566822,0.28098902,0.0077,0.0032
+[H]C([H])([H])N1C2([H])C3([H])C1([H])C2([H])C3([H])C([H])([H])[H],0.23443252,0.24668368,0.00972433,0.00421747,0.25087402,0.25787024,0.00717158,0.00195861,0.25087402,0.25787024,0.00717158,0.00195861,0.2436517,0.2602477,0.005,0.0018
+[H]N=c1oc([H])c([H])oc1=O,0.1812346,0.18336249,0.13431822,8.11e-06,0.1708634,0.1762629,0.09080498,0.00021134,0.1708634,0.1762629,0.09080498,0.00021134,0.1786495,0.17883692,0.0989,0.0
+[H]N1C([H])([H])C1([H])C1([H])N([H])C1([H])C#N,0.25153925,0.27058822,0.02223017,0.04082355,0.22959635,0.23796984,0.02176353,0.02095496,0.22959635,0.23796984,0.02176353,0.02095496,0.24573539,0.26217336,0.0206,0.0479
+[H]C([H])([H])OC1([H])C2([H])OC1([H])C2=O,0.18093159,0.20576877,8.567e-05,0.02395785,0.17515341,0.20581311,7.051e-05,0.00516013,0.17515341,0.20581311,7.051e-05,0.00516013,0.17431675,0.21694964,0.0,0.0072
+[H]c1noc([N+](=O)[O-])n1,0.14458687,0.16411719,7.637e-05,0.00045408,0.13644696,0.153314,9.064e-05,7.962e-05,0.13644696,0.153314,9.064e-05,7.962e-05,0.14081607,0.15723934,0.0001,0.0003
+[H]C([H])([H])C12C([H])([H])C([H])([H])C3([H])C1([H])C([H])([H])C32[H],0.3071535,0.31929699,0.03553414,0.01376108,0.32105877,0.33500788,0.03991588,0.04242023,0.32105877,0.33500788,0.03991588,0.04242023,0.30847016,0.32088776,0.034,0.0296
+[H]C1([H])OC1([H])C1([H])OC1([H])[H],0.28908652,0.29485891,0.01507133,0.00371199,0.28733282,0.30657065,0.00637388,0.00116114,0.28733282,0.30657065,0.00637388,0.00116114,0.29410118,0.30135549,0.0063,0.0023
+[H]N([H])C(=O)C(=O)N(C([H])([H])[H])C([H])([H])[H],0.15829155,0.20973704,3.84e-06,0.13242997,0.15456497,0.20854275,0.00025259,0.10964368,0.15456497,0.20854275,0.00025259,0.10964368,0.15895186,0.21303584,0.0,0.1142
+[H]c1c(N([H])C([H])([H])C([H])([H])[H])nnn1[H],0.19447245,0.22699402,0.05125197,0.00891684,0.1959366,0.21459233,0.04827959,0.00994489,0.1959366,0.21459233,0.04827959,0.00994489,0.19982078,0.21816972,0.0649,0.0086
+[H]OC12C([H])(C([H])=O)OC1([H])C2([H])[H],0.1553083,0.20463983,0.00115097,0.03557121,0.15035579,0.18732138,0.00127575,0.03303075,0.15035579,0.18732138,0.00127575,0.03303075,0.15102135,0.2042748,0.0008,0.0333
+[H]C#CC1(C([H])=O)OC1([H])[H],0.16295433,0.23870385,0.00020542,0.01799003,0.15549083,0.21045191,0.00014372,0.02074814,0.15549083,0.21045191,0.00014372,0.02074814,0.15701517,0.22130444,0.0002,0.018
+[H]N(C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.21837558,0.25338506,0.00031824,0.0054368,0.21446863,0.26491319,0.00061677,0.00214593,0.21446863,0.26491319,0.00061677,0.00214593,0.21565607,0.25509544,0.0004,0.0037
+[H]OC([H])([H])C1(C([H])([H])C#N)N([H])C1([H])[H],0.27394392,0.28477885,0.01149048,0.02950653,0.25688553,0.26528739,0.03462399,0.00331852,0.25688553,0.26528739,0.03462399,0.00331852,0.27324961,0.2777955,0.0093,0.0314
+[H]C#CC([H])([H])OC([H])([H])C([H])([H])[H],0.25674191,0.27025876,0.00618859,0.02161355,0.23561063,0.25770658,0.00160852,0.00724398,0.23561063,0.25770658,0.00160852,0.00724398,0.23095849,0.24985131,0.0004,0.0046
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.26207587,0.29264133,0.02086952,0.0056228,0.27274201,0.30260244,0.01719003,0.01352188,0.27274201,0.30260244,0.01719003,0.01352188,0.2707874,0.29988552,0.0205,0.0054
+[H]N=c1onc([H])c([H])c1O[H],0.17541427,0.21929693,0.16016237,0.05294375,0.17041818,0.18464472,0.12988249,0.00048121,0.17041818,0.18464472,0.12988249,0.00048121,0.17120041,0.19656112,0.163,0.0006
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])[H],0.25984444,0.27601783,0.00837083,0.01072191,0.26840276,0.28514509,0.00716916,0.0078211,0.26840276,0.28514509,0.00716916,0.0078211,0.26045717,0.28252881,0.006,0.0064
+[H]OC([H])([H])C12N(C([H])([H])C1([H])C([H])([H])[H])C2([H])[H],0.25406407,0.2636793,0.03730322,0.00986627,0.26950893,0.27448655,0.03418957,0.00493983,0.26950893,0.27448655,0.03418957,0.00493983,0.26094593,0.27130557,0.0248,0.0185
+[H]C#CC([H])([H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.2695063,0.2826025,8.39e-06,0.00768295,0.24695685,0.25875267,3.791e-05,0.00585035,0.24695685,0.25875267,3.791e-05,0.00585035,0.24079628,0.25130659,0.0,0.0034
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.26262244,0.30359103,0.01382473,0.03722787,0.27381779,0.30378029,0.00533378,0.03336298,0.27381779,0.30378029,0.00533378,0.03336298,0.2656572,0.29932693,0.0087,0.0312
+[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.31896876,0.32803272,0.0017463,0.00188451,0.31481255,0.32404196,0.00036751,0.00048811,0.31481255,0.32404196,0.00036751,0.00048811,0.31043625,0.32024097,0.0007,0.0021
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C3(C([H])([H])[H])C1([H])C23[H],0.27319849,0.27468081,0.00299724,0.00791909,0.29030147,0.2919903,0.00567811,0.0018603,0.29030147,0.2919903,0.00567811,0.0018603,0.27678857,0.28157333,0.0035,0.004
+[H]N(C(=O)C1([H])OC([H])([H])C1([H])[H])C([H])([H])[H],0.21431327,0.25279618,0.00123345,0.00438727,0.21047485,0.2645452,0.00158515,0.03436859,0.21047485,0.2645452,0.00158515,0.03436859,0.21314609,0.26310312,0.001,0.0128
+[H]C(=O)C1(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.16894792,0.25438633,2.869e-05,0.20306995,0.16438603,0.24347731,8e-08,0.17952816,0.16438603,0.24347731,8e-08,0.17952816,0.16452305,0.24823802,0.0,0.2037
+[H]OC1([H])C2([H])N=C([H])OC([H])([H])C21[H],0.21677408,0.23634712,0.0086,0.09243482,0.20626548,0.22639168,0.00482166,0.10061241,0.20626548,0.22639168,0.00482166,0.10061241,0.20951525,0.23340599,0.0089,0.1009
+[H]N([H])c1nnn(C([H])([H])[H])c1N([H])[H],0.21466769,0.21956487,0.09788676,0.00546334,0.20912278,0.22374489,0.03567587,0.09095267,0.20912278,0.22374489,0.03567587,0.09095267,0.21184149,0.21519302,0.0636,0.0071
+[H]N1C([H])([H])C([H])(N([H])C([H])([H])[H])C1([H])C#N,0.23307822,0.23736689,0.00402618,0.00132545,0.21560447,0.22950191,0.00231551,0.00082951,0.21560447,0.22950191,0.00231551,0.00082951,0.2303999,0.23536105,0.0026,0.0005
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[H],0.2659865,0.27201512,0.00049907,0.04039504,0.27888469,0.28633697,0.00127058,0.05728241,0.27888469,0.28633697,0.00127058,0.05728241,0.26348164,0.27715606,0.0002,0.0417
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26202149,0.30721223,0.00622264,0.02145825,0.27407883,0.30840281,0.00387601,0.01280131,0.27407883,0.30840281,0.00387601,0.01280131,0.26327952,0.30782705,0.0041,0.011
+[H]C#CC([H])(O[H])C([H])(C([H])=O)C([H])([H])[H],0.15807916,0.25632117,0.00013694,0.00020873,0.15204876,0.22836386,0.00030523,0.00589148,0.15204876,0.22836386,0.00030523,0.00589148,0.15313076,0.23135905,0.0001,0.0004
+[H]N=C([H])Oc1nc([H])n([H])c1[H],0.21702564,0.2304984,0.11751059,0.00039545,0.21773725,0.22484283,0.12213651,0.00301788,0.21773725,0.22484283,0.12213651,0.00301788,0.21919503,0.2261333,0.1363,0.0018
+[H]OC(C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.2209084,0.27227174,0.00225371,0.01346057,0.21501566,0.25785836,0.00299518,0.02022525,0.21501566,0.25785836,0.00299518,0.02022525,0.21564137,0.27285639,0.0022,0.0092
+[H]C1=C([H])C([H])([H])n2nc([H])c([H])c21,0.18979158,0.19880892,0.14424924,0.09629027,0.18143326,0.19500331,0.16643758,0.05419448,0.18143326,0.19500331,0.16643758,0.05419448,0.18247878,0.20446222,0.1614,0.0594
+[H]C(=O)N([H])c1c([H])c([H])nn1[H],0.21690839,0.22047941,0.39357788,0.00019672,0.20022615,0.20569905,0.0011837,0.28934785,0.20022615,0.20569905,0.0011837,0.28934785,0.20091224,0.21001872,0.0012,0.3284
+[H]C([H])(C#N)C1(C#N)OC1([H])[H],0.27631097,0.29320778,0.01155853,0.00834055,0.25960147,0.26676989,0.00891657,0.00703604,0.25960147,0.26676989,0.00891657,0.00703604,0.26373888,0.27336353,0.0108,0.0062
+[H]OC1([H])C([H])([H])C2([H])OC2(C([H])([H])[H])C1([H])[H],0.2577629,0.27383675,0.00341453,0.00658908,0.2701602,0.29178728,0.00127442,0.00442254,0.2701602,0.29178728,0.00127442,0.00442254,0.26086876,0.2888644,0.0017,0.0036
+[H]C([H])([H])C12N3C([H])([H])C1([H])C1([H])C3([H])C12[H],0.24501525,0.24648396,0.0206216,0.00741283,0.26172894,0.26813876,0.00856941,0.00882866,0.26172894,0.26813876,0.00856941,0.00882866,0.25791044,0.26077321,0.0098,0.0163
+[H]C1([H])C([H])([H])C2([H])C(=O)C([H])(C1([H])[H])C2([H])[H],0.16404547,0.25446816,2.573e-05,0.01599605,0.1583473,0.26427209,6.601e-05,0.00153879,0.1583473,0.26427209,6.601e-05,0.00153879,0.16001759,0.26520518,0.0,0.0131
+[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])C#N,0.259478,0.27238064,0.00040318,0.01337954,0.23717379,0.24920688,0.00035196,0.01031285,0.23717379,0.24920688,0.00035196,0.01031285,0.2329944,0.24399715,0.0003,0.0068
+[H]ON=c1c([H])noc([H])c1[H],0.15590444,0.1977919,0.09161481,0.34766577,0.14959274,0.17364428,0.04772081,0.00501803,0.14959274,0.17364428,0.04772081,0.00501803,0.15737164,0.18381645,0.084,0.0054
+[H]C1([H])C([H])([H])C([H])([H])C2(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.28969416,0.30667442,0.0228931,0.00426078,0.29634806,0.31197422,0.01508282,0.00052499,0.29634806,0.31197422,0.01508282,0.00052499,0.28985295,0.3035972,0.0182,0.003
+[H]C12OC1([H])C1([H])OC1([H])C2=O,0.13940794,0.2178251,1.105e-05,0.00366517,0.13186635,0.19852779,2.071e-05,0.00118236,0.13186635,0.19852779,2.071e-05,0.00118236,0.13722933,0.21800067,0.0,0.0015
+[H]C1=C(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])C1([H])[H],0.25041456,0.27041892,0.02361913,0.01011947,0.2373263,0.25935859,0.01963792,0.31077721,0.2373263,0.25935859,0.01963792,0.31077721,0.25095379,0.25905702,0.1895,0.1452
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C#N,0.2692351,0.31614296,0.00047843,0.00635953,0.28002061,0.28710996,0.00098736,0.00013691,0.28002061,0.28710996,0.00098736,0.00013691,0.26584462,0.28215765,0.0001,0.0
+[H]c1nc([H])c(N([H])[H])nc1F,0.16460788,0.17838328,0.12554628,0.00471534,0.16979375,0.1738178,0.00832082,0.10995868,0.16979375,0.1738178,0.00832082,0.10995868,0.17163772,0.17538616,0.1312,0.0073
+[H]N1C2([H])C([H])([H])C([H])(C#N)C([H])([H])C12[H],0.2536695,0.28366136,0.0100424,0.0342913,0.26040266,0.27032497,0.00943311,0.00740274,0.26040266,0.27032497,0.00943311,0.00740274,0.25431268,0.27814829,0.0062,0.0
+[H]C([H])([H])C(=O)C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.16660373,0.24907335,1.228e-05,0.00861163,0.16254199,0.22511821,1.403e-05,0.00953991,0.16254199,0.22511821,1.403e-05,0.00953991,0.16358962,0.24634175,0.0,0.0101
+[H]OC([H])([H])C([H])([H])C([H])(C#N)N([H])[H],0.25989225,0.26899596,0.02946537,0.00098309,0.25580069,0.26973009,0.02411219,0.00478393,0.25580069,0.26973009,0.02411219,0.00478393,0.25472427,0.26541465,0.026,0.0003
+[H]C#CC1(C([H])([H])[H])OC([H])([H])C1([H])O[H],0.24585544,0.25319792,0.01617627,0.0014645,0.23043765,0.23889064,0.00968549,0.00783923,0.23043765,0.23889064,0.00968549,0.00783923,0.2276143,0.24191713,0.0029,0.0077
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+[H]N([H])C1=NC([H])([H])C([H])([H])N([H])C1=O,0.16209224,0.19692413,0.00105414,0.04074666,0.15586697,0.18854137,0.00065703,0.05009781,0.15586697,0.18854137,0.00065703,0.05009781,0.16279584,0.19340067,0.0007,0.0586
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H],0.24288521,0.27071784,0.0078464,0.28175103,0.23064545,0.25887093,0.0095134,0.30944947,0.23064545,0.25887093,0.0095134,0.30944947,0.2467607,0.25568343,0.0225,0.321
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.2385183,0.26045845,0.10325267,0.01496795,0.22937013,0.24947449,0.09088643,0.05068753,0.22937013,0.24947449,0.09088643,0.05068753,0.22963918,0.25786634,0.1129,0.0277
+[H]OC([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.26906364,0.30251048,0.01243401,0.00359084,0.28070504,0.30341284,0.00265334,0.00357383,0.28070504,0.30341284,0.00265334,0.00357383,0.27161794,0.30410434,0.0081,0.0057
+[H]C#CC([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.2640199,0.27151268,0.00473996,0.00041266,0.25012818,0.2613978,0.00017523,0.00394559,0.25012818,0.2613978,0.00017523,0.00394559,0.24297919,0.25266999,0.0001,0.0022
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.26546548,0.28788093,0.00512016,0.00192097,0.27692747,0.2904294,0.00335873,0.00102944,0.27692747,0.2904294,0.00335873,0.00102944,0.26498101,0.28444345,0.0034,0.0014
+[H]N=C1OC([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.24785782,0.28613106,0.0066699,0.00093227,0.23979589,0.2759154,0.00759379,0.10596394,0.23979589,0.2759154,0.00759379,0.10596394,0.24189141,0.27426389,0.0055,0.1495
+[H]Oc1c([H])c(C([H])([H])C([H])([H])[H])n([H])c1[H],0.20613606,0.21611741,0.02667718,0.01407512,0.20873835,0.22134421,0.05020538,0.10299711,0.20873835,0.22134421,0.05020538,0.10299711,0.20258066,0.212661,0.0218,0.0073
+[H]N1C2([H])C(=O)OC([H])([H])C12[H],0.20689278,0.25398598,0.00231661,0.00626376,0.19778634,0.24526264,0.00274037,0.01025234,0.19778634,0.24526264,0.00274037,0.01025234,0.20175012,0.24998361,0.0022,0.0098
+[H]c1noc([H])c1N([H])C([H])([H])[H],0.19587226,0.22130125,0.05714476,0.00949183,0.19401582,0.23367638,0.05187697,0.01323079,0.19401582,0.23367638,0.05187697,0.01323079,0.19677426,0.21915828,0.0588,0.0105
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+[H]N(C([H])([H])[H])C([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H],0.24349447,0.27321053,0.00549308,0.00668178,0.24033536,0.25027065,0.01219167,0.0070318,0.24033536,0.25027065,0.01219167,0.0070318,0.24212661,0.26570497,0.0057,0.0032
+[H]C1=C(C2([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.25437909,0.25723547,0.00709294,0.51175953,0.24591696,0.25846515,0.49849333,0.00244493,0.24591696,0.25846515,0.49849333,0.00244493,0.24204208,0.24857244,0.4592,0.0025
+[H]C([H])([H])OC12C3([H])N4C3([H])C1([H])C42[H],0.21380867,0.2337202,0.00282073,0.00062413,0.23287938,0.23778511,0.00038811,0.00090331,0.23287938,0.23778511,0.00038811,0.00090331,0.22500877,0.23774976,0.0022,0.0005
+[H]C([H])([H])C1([H])OC([H])([H])C2(C([H])([H])[H])OC12[H],0.27737359,0.28298892,0.0416022,0.01068911,0.2936676,0.29644519,0.04356661,0.00582244,0.2936676,0.29644519,0.04356661,0.00582244,0.28773252,0.29699335,0.0473,0.0049
+[H]C(=O)N(C([H])([H])[H])C([H])(C([H])=O)C([H])([H])[H],0.15914226,0.2131401,0.00106314,0.00200473,0.15176138,0.1965838,0.00076928,0.00447291,0.15176138,0.1965838,0.00076928,0.00447291,0.15347253,0.20885377,0.0006,0.0011
+[H]C(=Nc1oc([H])c([H])c1[H])N([H])[H],0.18380522,0.21590428,0.59722941,0.0006091,0.17803185,0.20613998,0.52288186,0.00037644,0.17803185,0.20613998,0.52288186,0.00037644,0.17580877,0.21042296,0.4998,0.0004
+[H]N=C1OC([H])([H])C([H])([H])C([H])(O[H])C1([H])[H],0.23857514,0.26863999,0.02430192,0.1403421,0.2315104,0.26742525,0.01248447,0.04038383,0.2315104,0.26742525,0.01248447,0.04038383,0.23374041,0.26915941,0.0121,0.1497
+[H]C#CC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26283505,0.27414443,3.4e-06,0.0086727,0.24234563,0.25314538,3.09e-06,0.00494776,0.24234563,0.25314538,3.09e-06,0.00494776,0.23652968,0.24592281,0.0,0.0048
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.25845239,0.26911817,0.03819255,0.3460673,0.25511365,0.26492058,0.33349683,0.04709003,0.25511365,0.26492058,0.33349683,0.04709003,0.24953894,0.25553276,0.2058,0.159
+[H]C([H])([H])C([H])(C([H])([H])[H])C1(C#N)C([H])([H])C1([H])[H],0.29017769,0.30826149,0.00309681,0.08582006,0.26525786,0.2844265,0.00117536,0.04360936,0.26525786,0.2844265,0.00117536,0.04360936,0.26316192,0.28124259,0.0009,0.039
+[H]OC(C#N)(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.26649974,0.2829715,0.00762071,0.00626883,0.23890447,0.25665124,0.00528299,0.00722968,0.23890447,0.25665124,0.00528299,0.00722968,0.26219541,0.27341498,0.0065,0.0011
+[H]N1C2([H])C(=O)C([H])([H])C12C([H])([H])C([H])([H])[H],0.16643696,0.24151134,0.0015105,0.13755172,0.15985099,0.23083496,0.00107082,0.06923892,0.15985099,0.23083496,0.00107082,0.06923892,0.16192855,0.24055373,0.0008,0.1076
+[H]C1=NC2([H])C([H])(O1)C2([H])OC([H])([H])[H],0.23322498,0.2438153,0.03013246,0.05228935,0.22928468,0.23381478,0.02864941,0.05193553,0.22928468,0.23381478,0.02864941,0.05193553,0.23278493,0.23724997,0.019,0.0629
+[H]OC12C([H])([H])N3C([H])([H])C1(O[H])C32[H],0.21389042,0.2415856,0.03124534,0.02244509,0.22836758,0.25565127,0.01552249,0.02041798,0.22836758,0.25565127,0.01552249,0.02041798,0.2179676,0.24598896,0.0152,0.0163
+[H]OC12C(=O)C3([H])OC1([H])C32[H],0.16590982,0.22763509,0.00021207,0.00161366,0.16006887,0.23017055,0.00045947,0.00237535,0.16006887,0.23017055,0.00045947,0.00237535,0.16465535,0.23625774,0.0003,0.0001
+[H]C1([H])OC2([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C1([H])[H],0.26153893,0.28162316,0.01893692,0.01790327,0.27006728,0.28806949,0.01727361,0.01340622,0.27006728,0.28806949,0.01727361,0.01340622,0.26735869,0.28777662,0.0164,0.0121
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+[H]C#CC(=O)C([H])(C#N)O[H],0.16277979,0.20734136,0.00070862,0.00021341,0.15397156,0.17658031,0.00086974,0.00047204,0.15397156,0.17658031,0.00086974,0.00047204,0.15884161,0.17918971,0.0008,0.0001
+[H]N1C2([H])C(=O)C3([H])OC2([H])C13[H],0.14908121,0.20766485,8.344e-05,0.00162259,0.14377251,0.19337801,2.448e-05,0.00018851,0.14377251,0.19337801,2.448e-05,0.00018851,0.14836805,0.20893829,0.0,0.0015
+[H]OC([H])(C#N)C([H])(O[H])C([H])=O,0.17147033,0.25084911,0.00013207,0.03156104,0.16684705,0.21306451,0.00011093,0.02022717,0.16684705,0.21306451,0.00011093,0.02022717,0.16665819,0.2385803,0.0001,0.0278
+[H]C([H])([H])N1C2([H])C3([H])N(C([H])([H])[H])C2([H])C13[H],0.22744743,0.23666703,0.007199,0.00078817,0.24103348,0.25079106,0.00646739,0.00181187,0.24103348,0.25079106,0.00646739,0.00181187,0.23761746,0.24530175,0.0047,0.0005
+[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24431567,0.25130825,0.15627728,0.03455616,0.22746286,0.25463227,0.16133097,0.03727645,0.22746286,0.25463227,0.16133097,0.03727645,0.24174074,0.24487178,0.3087,0.0269
+[H]c1oc(N([H])C([H])([H])[H])nc1N([H])[H],0.21097512,0.21301721,0.11012385,0.01511714,0.21170843,0.21836038,0.13706539,0.00733744,0.21170843,0.21836038,0.13706539,0.00733744,0.2057117,0.20979822,0.0464,0.0682
+[H]C1=C([H])C2([H])C3([H])C([H])([H])C([H])([H])C2([H])C13[H],0.22185346,0.26292803,0.04801585,0.00752571,0.21416826,0.2662947,0.03986231,0.0021931,0.21416826,0.2662947,0.03986231,0.0021931,0.21166876,0.26283485,0.0527,0.009
+[H]C(=O)N1C(=O)C([H])([H])C([H])([H])C1([H])[H],0.16977989,0.20132801,0.00143176,0.00190357,0.16224205,0.19398662,0.00123401,0.0007466,0.16224205,0.19398662,0.00123401,0.0007466,0.16575416,0.19587758,0.0013,0.0007
+[H]ON=C(C([H])([H])[H])C([H])([H])N([H])C([H])=O,0.2161377,0.24119716,0.00150187,0.0020765,0.21162435,0.22855811,0.0019179,0.03680518,0.21162435,0.22855811,0.0019179,0.03680518,0.21041929,0.23650763,0.0016,0.0016
+[H]N([H])c1nc(C([H])([H])[H])oc1C([H])([H])[H],0.20238438,0.2119688,0.1335626,0.01244836,0.19575602,0.2206717,0.14275542,0.01364794,0.19575602,0.2206717,0.14275542,0.01364794,0.19861173,0.20657163,0.134,0.033
+[H]C([H])(C#N)C([H])([H])C(=O)C#N,0.15770569,0.25488726,0.00023932,5.417e-05,0.14923231,0.21610691,0.00013188,2.08e-05,0.14923231,0.21610691,0.00013188,2.08e-05,0.15227083,0.22106924,0.0002,0.0
+[H]C#CC1([H])N2C([H])([H])C([H])([H])C21[H],0.23413388,0.24981686,0.0123455,0.09848751,0.21924494,0.23533207,0.01214652,0.05985239,0.21924494,0.23533207,0.01214652,0.05985239,0.22043715,0.2367465,0.0094,0.0321
+[H]C([H])([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.2678628,0.30209043,0.04192826,0.01206854,0.28229355,0.29987415,0.05715974,0.00889139,0.28229355,0.29987415,0.05715974,0.00889139,0.2750099,0.29930121,0.043,0.0074
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+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])[H],0.26633052,0.26810214,0.02501954,0.00472465,0.27352105,0.28578359,0.01499514,0.0119598,0.27352105,0.28578359,0.01499514,0.0119598,0.27542884,0.27914053,0.0051,0.0251
+[H]OC([H])([H])C([H])([H])C1(C#N)OC1([H])[H],0.27223694,0.27322832,0.00115656,0.01465952,0.25805061,0.26079362,0.00686684,0.00248281,0.25805061,0.26079362,0.00686684,0.00248281,0.2641321,0.26864859,0.0138,0.0002
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.26900293,0.31176832,0.01514999,0.00515793,0.28132872,0.30850698,0.00429546,0.01034645,0.28132872,0.30850698,0.00429546,0.01034645,0.26988337,0.30548612,0.0107,0.0044
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+[H]C(=O)C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.10712775,0.16209098,4.561e-05,5.885e-05,0.09776583,0.15471075,3.65e-06,4.428e-05,0.09776583,0.15471075,3.65e-06,4.428e-05,0.10223662,0.15682407,0.0,0.0001
+[H]N1C([H])([H])C2([H])OC(=O)C12C([H])([H])[H],0.2118338,0.23950792,0.0016043,0.00702137,0.19928439,0.2330223,0.00284257,0.00156047,0.19928439,0.2330223,0.00284257,0.00156047,0.20567862,0.23861337,0.0013,0.0053
+[H]C([H])([H])C(=O)C1([H])OC(=O)C1([H])[H],0.16447347,0.22738158,2.983e-05,0.00066116,0.15925974,0.21967006,3.671e-05,0.00106475,0.15925974,0.21967006,3.671e-05,0.00106475,0.16114579,0.21960294,0.0,0.0007
+[H]N=C1OC([H])([H])C(=O)C1([H])O[H],0.15771391,0.24145973,0.00032465,0.02289758,0.15143525,0.21388149,0.00040941,0.00936613,0.15143525,0.21388149,0.00040941,0.00936613,0.15420752,0.23518098,0.0002,0.0089
+[H]OC([H])([H])c1nn([H])c(C([H])([H])[H])c1[H],0.23552268,0.25741004,0.05836456,0.00973169,0.242132,0.25226536,0.07042135,0.05787624,0.242132,0.25226536,0.07042135,0.05787624,0.24137692,0.2476978,0.1219,0.0463
+[H]Oc1nc([H])c([H])c(N([H])[H])n1,0.18673674,0.19035092,0.09738813,0.00721446,0.18733658,0.19540841,0.00463445,0.08437499,0.18733658,0.19540841,0.00463445,0.08437499,0.1947604,0.19611645,0.084,0.0278
+[H]N=C(C([H])=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.14356393,0.17218115,0.0009479,0.07168407,0.13443808,0.15320338,0.000786,0.03745289,0.13443808,0.15320338,0.000786,0.03745289,0.13856701,0.16645607,0.0008,0.049
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12C([H])([H])OC2([H])[H],0.25078349,0.27027892,0.00072217,0.03890938,0.26546871,0.28065589,0.00425564,0.03908867,0.26546871,0.28065589,0.00425564,0.03908867,0.25852048,0.27922872,0.0001,0.0429
+[H]C([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])C2([H])O1,0.27966091,0.28439853,0.03900705,0.00185101,0.2861033,0.29264365,0.01249726,0.00855397,0.2861033,0.29264365,0.01249726,0.00855397,0.28451695,0.28961041,0.0275,0.005
+[H]OC12C([H])([H])OC(C([H])([H])[H])(C1([H])[H])C2([H])[H],0.24989246,0.25961427,0.00044853,0.00792206,0.26288652,0.2744252,0.00057114,0.0038475,0.26288652,0.2744252,0.00057114,0.0038475,0.25653969,0.26701692,0.0018,0.005
+[H]N1C(=O)C2(C([H])([H])OC2([H])[H])C1([H])[H],0.21857131,0.27125795,0.00040013,0.00018934,0.21397482,0.24910948,0.00097275,0.00011693,0.21397482,0.24910948,0.00097275,0.00011693,0.21349521,0.25932896,0.0005,0.0002
+[H]N1C([H])([H])C12C([H])([H])OC([H])(C([H])([H])[H])C2([H])[H],0.25797574,0.26655271,0.00846993,0.00630195,0.26641032,0.27643989,0.00537415,0.0057731,0.26641032,0.27643989,0.00537415,0.0057731,0.2585021,0.27675549,0.0071,0.0067
+[H]ON=C1C([H])([H])C([H])(C([H])([H])O[H])C1([H])[H],0.22629534,0.24641846,0.00404947,0.22076395,0.21725478,0.24525472,0.00388026,0.19025368,0.21725478,0.24525472,0.00388026,0.19025368,0.22272296,0.24838869,0.0033,0.2218
+[H]OC12C([H])([H])C1([H])C([H])([H])N1C([H])([H])C12[H],0.25383785,0.25595409,0.01179833,0.02041401,0.25697758,0.26728611,0.00953311,0.00220831,0.25697758,0.26728611,0.00953311,0.00220831,0.25930691,0.26289365,0.008,0.0169
+[H]C(=O)c1nnc([H])nc1[H],0.10941261,0.12988931,0.0037795,0.00144447,0.09996817,0.12036621,0.0030046,0.00114252,0.09996817,0.12036621,0.0030046,0.00114252,0.11027738,0.12963692,0.0037,0.0001
+[H]Oc1c(N([H])[H])c(C([H])([H])[H])n([H])c1[H],0.20708414,0.20908865,0.00040158,0.00024735,0.21272199,0.2132664,0.000351,0.12552153,0.21272199,0.2132664,0.000351,0.12552153,0.20503184,0.2058587,0.0008,0.0002
+[H]OC12C([H])([H])C([H])([H])C1(C#N)C2([H])[H],0.2403148,0.25334925,0.00357727,0.12460647,0.22847625,0.24826058,0.00686838,0.14125323,0.22847625,0.24826058,0.00686838,0.14125323,0.22974943,0.24576111,0.0058,0.1063
+[H]OC([H])([H])C1([H])OC1([H])C([H])([H])O[H],0.27948666,0.28232305,0.00359267,0.00208852,0.29037168,0.29210636,0.00083388,0.00109373,0.29037168,0.29210636,0.00083388,0.00109373,0.27865911,0.28004823,0.0049,0.002
+[H]C1(C#N)OC([H])([H])C([H])(C([H])([H])[H])O1,0.28624902,0.29207364,0.00196168,0.01322368,0.26907661,0.27110029,0.00432607,0.01242157,0.26907661,0.27110029,0.00432607,0.01242157,0.27273144,0.2806693,0.0004,0.012
+[H]c1c([H])n(C([H])([H])[H])c([H])nc1=O,0.16125765,0.16701719,0.00032453,0.00059272,0.15756101,0.1656864,1.051e-05,0.00092671,0.15756101,0.1656864,1.051e-05,0.00092671,0.1676982,0.17838123,0.0,0.0022
+[H]OC12C([H])([H])C([H])(C1([H])[H])C21OC1([H])[H],0.26789025,0.28041345,0.00245267,0.00261436,0.28630585,0.2974683,0.00113525,0.0036083,0.28630585,0.2974683,0.00113525,0.0036083,0.26763431,0.28674029,0.0018,0.0013
+[H]C([H])([H])C1=C(C([H])([H])[H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24531624,0.24778284,0.15519416,0.10293719,0.23308523,0.25401815,0.25862317,0.01527787,0.23308523,0.25401815,0.25862317,0.01527787,0.23242478,0.24143939,0.257,0.013
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.25429928,0.25927768,0.16677763,0.00825337,0.246795,0.26387102,0.18311852,0.00232939,0.246795,0.26387102,0.18311852,0.00232939,0.24026341,0.25476102,0.1761,0.0043
+[H]C#CC12C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.24590967,0.26129877,0.00185481,0.0648366,0.22755741,0.24340766,0.00117676,0.02991643,0.22755741,0.24340766,0.00117676,0.02991643,0.22505287,0.23941818,0.0007,0.023
+[H]N1C(=O)C2([H])OC2([H])C1([H])C([H])([H])[H],0.19804596,0.24576122,0.00097248,0.1684278,0.19292609,0.25373675,0.00062085,0.12473832,0.19292609,0.25373675,0.00062085,0.12473832,0.19586655,0.2530926,0.0006,0.1469
+[H]C([H])([H])C12C3([H])N4C([H])([H])C3([H])C1([H])C42[H],0.23232972,0.2430734,0.00604814,0.0008394,0.25406675,0.26554177,0.00570683,0.0026253,0.25406675,0.26554177,0.00570683,0.0026253,0.24460351,0.25709461,0.0068,0.0011
+[H]c1c(C([H])([H])[H])c(N([H])[H])n([H])c1[H],0.22255861,0.24219708,0.00073405,0.00107122,0.2304602,0.24145591,0.00160613,0.04456049,0.2304602,0.24145591,0.00160613,0.04456049,0.21532165,0.23487229,0.0008,0.1351
+[H]N([H])c1nnoc1N([H])[H],0.19061138,0.20490673,0.15297846,0.00047153,0.19735639,0.21168179,0.13334462,0.00240587,0.19735639,0.21168179,0.13334462,0.00240587,0.19236434,0.20466067,0.139,0.0005
+[H]C#CC12OC3([H])C1([H])C([H])([H])C32[H],0.21689831,0.24312141,3.079e-05,0.00024904,0.2067773,0.22669919,0.00031475,5.093e-05,0.2067773,0.22669919,0.00031475,5.093e-05,0.21222368,0.23304585,0.0002,0.0
+[H]C1([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O1,0.28647687,0.30106695,0.0061704,0.05562479,0.29612949,0.30551842,0.0099662,0.02057841,0.29612949,0.30551842,0.0099662,0.02057841,0.29551603,0.30655185,0.0091,0.0363
+[H]C([H])(C#N)C1([H])C([H])([H])OC1([H])[H],0.258687,0.27014426,0.0014022,0.02492433,0.2607237,0.26901064,0.0028077,0.0045028,0.2607237,0.26901064,0.0028077,0.0045028,0.26381973,0.27767423,0.0004,0.0216
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26405528,0.32198565,0.00067013,0.02290419,0.27765974,0.30877907,0.00063869,0.01072282,0.27765974,0.30877907,0.00063869,0.01072282,0.26189039,0.31712463,0.0002,0.0176
+[H]OC1([H])C(=O)OC12C([H])([H])C2([H])[H],0.21136624,0.2568508,0.00065706,0.05205461,0.20265835,0.2533795,0.00172278,0.02103878,0.20265835,0.2533795,0.00172278,0.02103878,0.20495099,0.26104883,0.0007,0.0248
+[H]C#Cc1nn([H])nc1N([H])[H],0.18941216,0.23197838,0.15986826,0.03386169,0.18492547,0.21073888,0.16378719,0.00023759,0.18492547,0.21073888,0.16378719,0.00023759,0.19041295,0.21226778,0.2094,0.0002
+[H]N([H])C1([H])C(=NC([H])([H])[H])OC1([H])[H],0.23068058,0.25429249,0.00747176,0.03049201,0.21783818,0.24355732,0.00796117,0.0190585,0.21783818,0.24355732,0.00796117,0.0190585,0.22265314,0.24774558,0.006,0.0334
+[H]OC([H])([H])C(N([H])C([H])=O)(C([H])([H])[H])C([H])([H])[H],0.2126584,0.25969283,0.00073514,0.01483278,0.20856249,0.26812433,0.00099085,0.09869747,0.20856249,0.26812433,0.00099085,0.09869747,0.20772189,0.2601448,0.0009,0.0108
+[H]C([H])([H])N1C2([H])C(=O)C([H])([H])C12[H],0.15886048,0.22647012,0.00152091,0.03018592,0.15187804,0.21267084,0.00112853,0.01150018,0.15187804,0.21267084,0.00112853,0.01150018,0.15556724,0.2271733,0.0007,0.0177
+[H]OC1([H])C([H])([H])C([H])([H])C([H])=C([H])C1([H])C([H])([H])[H],0.26511186,0.27308598,0.00253,0.05899444,0.26461084,0.26808719,0.00325319,0.2245325,0.26461084,0.26808719,0.00325319,0.2245325,0.26057844,0.26480094,0.175,0.0019
+[H]OC1([H])C2([H])C([H])([H])C3([H])N([H])C3([H])C12[H],0.24177963,0.25432577,0.00169838,0.00171225,0.24026336,0.25572513,0.00034923,0.00048613,0.24026336,0.25572513,0.00034923,0.00048613,0.24486076,0.2573445,0.0014,0.0007
+[H]C([H])([H])OC(=O)C(=O)C([H])([H])[H],0.13285712,0.20373955,1.064e-05,0.00026569,0.12391222,0.19347996,1.358e-05,0.00041309,0.12391222,0.19347996,1.358e-05,0.00041309,0.12872186,0.19903067,0.0,0.0003
+[H]C([H])([H])C1([H])N2C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C21[H],0.24141758,0.2591079,0.02087643,0.01666396,0.25241992,0.27553591,0.01166008,0.01855373,0.25241992,0.27553591,0.01166008,0.01855373,0.25157486,0.26622314,0.0184,0.0131
+[H]C#CC([H])([H])OC([H])([H])C([H])([H])C([H])=O,0.16133765,0.2564426,0.00015069,0.00274595,0.15588047,0.22351229,0.00010539,0.00050685,0.15588047,0.22351229,0.00010539,0.00050685,0.15602661,0.230003,0.0001,0.0003
+[H]c1c([H])c(=O)[c-]([H])oc1=[N+]([H])[H],0.08871103,0.10063996,3.35e-06,0.08214998,0.09789538,0.1044177,0.0001196,0.07108465,0.09789538,0.1044177,0.0001196,0.07108465,0.10581968,0.11623812,0.0801,0.0
+[H]c1oc(=O)oc1[H],0.25805183,0.2619089,0.12269974,0.00543149,0.25171687,0.26503597,0.12172802,1e-08,0.25171687,0.26503597,0.12172802,1e-08,0.24967492,0.26112968,0.1401,0.0066
+[H]C([H])([H])N=C1OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.2402662,0.27196765,0.00706517,0.18906783,0.2276703,0.27141548,0.00732769,0.22689263,0.2276703,0.27141548,0.00732769,0.22689263,0.23062407,0.27183108,0.0055,0.2708
+[H]N([H])c1noc(N([H])[H])c1N([H])[H],0.21292349,0.21855964,0.14864472,0.01020146,0.20829279,0.22746243,0.14723363,0.00915785,0.20829279,0.22746243,0.14723363,0.00915785,0.2110477,0.2139215,0.1635,0.0072
+[H]OC1(C([H])([H])C([H])([H])[H])C2([H])OC([H])([H])C21[H],0.24207616,0.24765552,0.00747795,0.00481874,0.25377429,0.25865737,0.00288905,0.00364538,0.25377429,0.25865737,0.00288905,0.00364538,0.24863859,0.25100157,0.0046,0.0044
+[H]C([H])([H])C12C([H])([H])N3C([H])(C1([H])[H])C32[H],0.25067313,0.27296274,0.00704632,0.01604295,0.26839406,0.28959801,0.0037974,0.01907805,0.26839406,0.28959801,0.0037974,0.01907805,0.26219174,0.27981304,0.0074,0.0198
+[H]OC([H])(C([H])([H])[H])C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.26638908,0.32128089,0.0064563,0.01527333,0.27818699,0.3217153,0.00302854,0.00488989,0.27818699,0.3217153,0.00302854,0.00488989,0.26614229,0.31837411,0.004,0.0179
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21[H],0.27961105,0.2886055,0.02217861,0.01717023,0.28851639,0.29720053,0.00845571,0.018631,0.28851639,0.29720053,0.00845571,0.018631,0.28055905,0.2888497,0.0098,0.0138
+[H]N1C2([H])C([H])([H])C([H])([H])C3(N([H])C3([H])[H])C12[H],0.24483161,0.25509004,0.0053879,0.00904315,0.25416773,0.26413989,0.00416505,0.00632782,0.25416773,0.26413989,0.00416505,0.00632782,0.24628663,0.2557753,0.0042,0.0071
+[H]C(=O)C1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.16321512,0.2782651,-1.3e-07,0.00098169,0.15739757,0.23815915,2.3e-07,8.001e-05,0.15739757,0.23815915,2.3e-07,8.001e-05,0.1580515,0.264088,0.0,0.0005
+[H]C1([H])C2([H])N3C4([H])C([H])([H])C4([H])C2([H])C31[H],0.25390831,0.26525662,0.0067323,0.03718429,0.27567887,0.28063022,0.00605813,0.0063855,0.27567887,0.28063022,0.00605813,0.0063855,0.26845015,0.2763733,0.008,0.0061
+[H]N=C1OC([H])([H])C([H])([H])N=C([H])N1[H],0.21243759,0.22927829,0.00550962,0.36467137,0.20163951,0.22689277,0.00320769,0.28226542,0.20163951,0.22689277,0.00320769,0.28226542,0.20604612,0.227482,0.0052,0.3167
+[H]OC1([H])C([H])(OC([H])([H])[H])C2([H])C([H])([H])C12[H],0.26110425,0.27818207,0.01074114,0.01082356,0.26911213,0.28725523,0.011826,0.00445814,0.26911213,0.28725523,0.011826,0.00445814,0.26479726,0.28302125,0.0089,0.0083
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26565021,0.2687332,0.0,0.02736857,0.27701166,0.28250514,0.0,0.01393819,0.27701166,0.28250514,0.0,0.01393819,0.26816718,0.27132027,0.0,0.0178
+[H]C#CC([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])[H],0.25843212,0.27034119,0.00080643,0.00609381,0.24930784,0.25940014,8.09e-06,0.00448941,0.24930784,0.25940014,8.09e-06,0.00448941,0.24281014,0.25172553,0.0,0.0036
+[H]N1C([H])(C#N)C2([H])C([H])([H])C([H])([H])C12[H],0.2289962,0.24817119,0.00101071,0.00635131,0.22224252,0.24440152,0.00090695,0.00446473,0.22224252,0.24440152,0.00090695,0.00446473,0.2287572,0.25053853,0.001,0.0057
+[H]C(=O)C([H])([H])N=C([H])OC([H])([H])C([H])([H])[H],0.16101039,0.22611886,0.00024942,0.00279688,0.15546017,0.21369996,0.00034366,0.00350651,0.15546017,0.21369996,0.00034366,0.00350651,0.15568484,0.21779855,0.0001,0.0018
+[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.16503048,0.26906858,4.515e-05,0.19815105,0.15909043,0.25666324,1.567e-05,0.09693235,0.15909043,0.25666324,1.567e-05,0.09693235,0.16034833,0.26247103,0.0001,0.222
+[H]N([H])C12C([H])(C#N)OC1([H])C2([H])[H],0.21817018,0.2380528,0.01081325,0.01786715,0.20476678,0.23945029,0.01668993,0.00837974,0.20476678,0.23945029,0.01668993,0.00837974,0.21722526,0.23820545,0.012,0.0117
+[H]C(=O)N1C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.19349359,0.24256626,0.00788286,0.23109758,0.18979487,0.24977319,0.00424478,0.19649463,0.18979487,0.24977319,0.00424478,0.19649463,0.18969267,0.24772353,0.0045,0.2011
+[H]ON=C1C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.2251797,0.24598972,0.00497849,0.20760762,0.21647183,0.24570647,0.00456375,0.17661517,0.21647183,0.24570647,0.00456375,0.17661517,0.22204677,0.2492523,0.0042,0.1998
+[H]N1C2([H])C3([H])OC3([H])C([H])([H])C12C([H])([H])[H],0.25654067,0.27430678,0.04484286,0.00205287,0.26124555,0.28186395,0.03200789,0.00329923,0.26124555,0.28186395,0.03200789,0.00329923,0.26101943,0.28158436,0.0389,0.0038
+[H]C(=O)C12OC([H])([H])OC1([H])C2([H])[H],0.16637496,0.2221892,0.00022093,0.15493447,0.16047405,0.20430178,9.16e-05,0.10045477,0.16047405,0.20430178,9.16e-05,0.10045477,0.16129646,0.21933467,0.0002,0.1338
+[H]C#CC1([H])OC2([H])C([H])(C([H])([H])[H])C12[H],0.22785352,0.25534801,0.01484522,0.00214898,0.21633375,0.23666334,0.00906015,0.00228659,0.21633375,0.23666334,0.00906015,0.00228659,0.21898188,0.23914623,0.0056,0.0085
+[H]OC([H])(C#N)C([H])([H])C([H])([H])C#N,0.28211956,0.30540857,0.01787813,0.00316926,0.26947997,0.28040993,0.00248921,0.0079771,0.26947997,0.28040993,0.00248921,0.0079771,0.26918146,0.27994534,0.0011,0.0107
+[H]C([H])([H])C([H])([H])C1([H])N2C3([H])C([H])([H])C2([H])C13[H],0.25173361,0.25963647,0.00088015,0.01843019,0.27009689,0.28589124,0.00394599,0.01815422,0.27009689,0.28589124,0.00394599,0.01815422,0.26582625,0.27629245,0.0041,0.0044
+[H]c1noc(N([H])[H])c1N([H])[H],0.21174408,0.22162682,0.17430719,0.00253352,0.21416252,0.23266914,0.15329665,0.00474824,0.21416252,0.23266914,0.15329665,0.00474824,0.20975045,0.21740901,0.1585,0.0054
+[H]C([H])([H])C([H])(c1nnon1)C([H])([H])[H],0.21380153,0.22671529,0.00564174,0.00041164,0.19918386,0.21670703,0.00669732,0.00085041,0.19918386,0.21670703,0.00669732,0.00085041,0.2027056,0.22224522,0.0061,0.0006
+[H]C(=O)N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.1799617,0.20895667,0.0008286,1.078e-05,0.17419614,0.20413143,0.00104749,5.5e-06,0.17419614,0.20413143,0.00104749,5.5e-06,0.17744044,0.20462392,0.0009,0.0
+[H]c1nnn(C([H])([H])C([H])([H])[H])c1[H],0.22244692,0.23954889,0.00589676,0.06897322,0.2102211,0.24772171,0.00691418,0.08940668,0.2102211,0.24772171,0.00691418,0.08940668,0.21615953,0.24149819,0.0071,0.0999
+[H]N(C([H])([H])[H])C(C#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.23884521,0.27254157,0.00518985,0.00344464,0.23527467,0.24991639,0.00149464,0.00199831,0.23527467,0.24991639,0.00149464,0.00199831,0.23799598,0.26228729,0.0031,0.0001
+[H]C1=C(C([H])([H])[H])C2([H])OC([H])([H])C1([H])O2,0.22652226,0.23738914,0.03903306,0.02566056,0.22464985,0.23186116,0.03137828,0.04066744,0.22464985,0.23186116,0.03137828,0.04066744,0.23123411,0.24236915,0.0916,0.026
+[H]c1c(N([H])[H])oc(N([H])[H])c1N([H])[H],0.19496617,0.20416952,0.00821377,0.02637722,0.20286285,0.20804566,0.09743785,0.00861599,0.20286285,0.20804566,0.09743785,0.00861599,0.19019981,0.1974725,0.007,0.0338
+[H]C#CC([H])(OC([H])([H])[H])C([H])([H])C([H])=O,0.15884738,0.26044138,9.28e-05,0.00110588,0.15331273,0.22929657,0.00016345,0.00046191,0.15331273,0.22929657,0.00016345,0.00046191,0.15383635,0.23240641,0.0001,0.0007
+[H]OC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26675487,0.27108773,0.00033568,0.01735587,0.27924082,0.28288321,0.00113263,0.00958187,0.27924082,0.28288321,0.00113263,0.00958187,0.26396305,0.27198911,0.0001,0.0118
+[H]C([H])([H])C([H])([H])C1([H])C(=O)C2([H])OC21[H],0.15720869,0.22477183,4.808e-05,0.00216792,0.15102535,0.21454815,2.255e-05,0.00373397,0.15102535,0.21454815,2.255e-05,0.00373397,0.15314546,0.22603408,0.0,0.0065
+[H]C#CC1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.25931605,0.26178849,0.0020656,1.079e-05,0.24128028,0.25263274,3.862e-05,0.00721895,0.24128028,0.25263274,3.862e-05,0.00721895,0.23571385,0.24578316,0.0,0.0065
+[H]C1=C([H])C2([H])N(C1=O)C2([H])[H],0.15529084,0.18355863,0.00212532,0.0803442,0.14971383,0.18047874,0.00090266,0.07120943,0.14971383,0.18047874,0.00090266,0.07120943,0.15901801,0.18788828,0.0008,0.0852
+[H]C([H])([H])C([H])([H])C1([H])OC12C([H])([H])C([H])([H])C2([H])[H],0.28179748,0.28665259,0.01632096,0.0019239,0.28495614,0.30260824,0.00122239,0.01962206,0.28495614,0.30260824,0.00122239,0.01962206,0.29395418,0.29990022,0.0036,0.0126
+[H]C#CC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.25162028,0.26677896,0.00093454,0.05831939,0.23211837,0.24686596,0.00084501,0.02880911,0.23211837,0.24686596,0.00084501,0.02880911,0.2271733,0.240969,0.0006,0.0278
+[H]OC1([H])C([H])=C([H])C2(C([H])([H])[H])OC12[H],0.21068789,0.23406585,0.00321859,0.0584941,0.20172507,0.22491233,0.00118661,0.05108418,0.20172507,0.22491233,0.00118661,0.05108418,0.21833877,0.2287278,0.003,0.0858
+[H]C(=O)c1c([H])c([H])c(C([H])([H])[H])n1[H],0.15188854,0.1800621,0.00021609,0.43537763,0.14426349,0.18222356,0.00017763,0.43266072,0.14426349,0.18222356,0.00017763,0.43266072,0.14931251,0.1782967,0.0003,0.4256
+[H]OC([H])([H])C1(C([H])([H])[H])N([H])C1([H])C([H])([H])[H],0.25995007,0.27009989,0.01725419,0.01069898,0.26350541,0.27799253,0.01411214,0.00532203,0.26350541,0.27799253,0.01411214,0.00532203,0.26105618,0.26942033,0.0114,0.0106
+[H]C([H])([H])N1C([H])([H])C1([H])[H],0.26450069,0.29199388,0.04791519,0.04187646,0.27264595,0.30216633,0.0528179,0.03150974,0.27264595,0.30216633,0.0528179,0.03150974,0.26853467,0.290169,0.0312,0.0261
+[H]C1(C#N)OC([H])([H])C([H])([H])C1=O,0.1602269,0.2402181,0.00091441,0.00223478,0.15526119,0.21793673,0.00106649,0.00152488,0.15526119,0.21793673,0.00106649,0.00152488,0.15685347,0.2410572,0.0008,0.0013
+[H]C12OC3([H])C([H])([H])N(C1=O)C23[H],0.16206867,0.2049973,0.01076265,0.03089155,0.16130976,0.20895319,0.00668233,0.02573799,0.16130976,0.20895319,0.00668233,0.02573799,0.16396079,0.21216121,0.0058,0.0267
+[H]C([H])([H])C1([H])N2C([H])([H])C([H])([H])C21C#N,0.22721643,0.2596274,0.02570829,0.02258993,0.21503261,0.24638263,0.02155585,0.01274324,0.21503261,0.24638263,0.02155585,0.01274324,0.22227462,0.25305218,0.0304,0.0078
+[H]N=C([H])N1C(=O)C([H])([H])N=C1[H],0.21862029,0.22800518,0.1458903,0.30137293,0.18279071,0.19970022,0.0015558,0.00354585,0.18279071,0.19970022,0.0015558,0.00354585,0.18721209,0.20974677,0.0013,0.0015
+[H]C(=O)C#CC([H])(OC([H])([H])[H])C([H])([H])[H],0.14897927,0.21154111,0.0002446,0.00119525,0.1397638,0.17997467,0.00019893,0.0038973,0.1397638,0.17997467,0.00019893,0.0038973,0.14487687,0.18300797,0.0003,0.0001
+[H]C([H])([H])N1C2([H])C([H])([H])N3C([H])([H])C1([H])C32[H],0.20594797,0.21999187,0.00094649,0.0122224,0.22298112,0.23327479,0.00281879,0.0120135,0.22298112,0.23327479,0.00281879,0.0120135,0.21893778,0.23072696,0.001,0.0094
+[H]C([H])([H])C([H])([H])C12C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.24715987,0.25105092,0.00301708,0.00948073,0.25885976,0.26426043,0.00746891,0.00667818,0.25885976,0.26426043,0.00746891,0.00667818,0.25735553,0.2588255,0.0067,0.0071
+[H]C(=O)C([H])([H])C(=O)N1C([H])([H])C1([H])[H],0.16230245,0.19332285,0.0007192,0.00614479,0.15646123,0.18966475,0.00098307,0.00332408,0.15646123,0.18966475,0.00098307,0.00332408,0.15717686,0.19168448,0.0004,0.0031
+[H]c1nn(C([H])([H])C([H])([H])[H])nc1C([H])([H])[H],0.22768991,0.24382663,0.15204458,0.00012108,0.23441563,0.23573699,0.00042778,0.19469371,0.23441563,0.23573699,0.00042778,0.19469371,0.23077106,0.23769464,0.1998,0.0002
+[H]N=C1OC([H])([H])C(=O)C([H])([H])O1,0.16066819,0.24565473,0.00053872,0.00046665,0.1539877,0.20488471,0.00040069,1.945e-05,0.1539877,0.20488471,0.00040069,1.945e-05,0.15728711,0.23724629,0.0002,0.0001
+[H]C1([H])C(=O)OC2(C1([H])[H])C([H])([H])C2([H])[H],0.21949566,0.26709539,0.00052573,0.12481375,0.21324522,0.26089763,0.00081112,0.07407396,0.21324522,0.26089763,0.00081112,0.07407396,0.2138627,0.27055221,0.0005,0.0875
+[H]N=C1OC([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24844671,0.27474382,0.00951066,0.2455001,0.24058088,0.27945071,0.00870744,0.14117799,0.24058088,0.27945071,0.00870744,0.14117799,0.24175176,0.27524142,0.0068,0.2358
+[H]Oc1nc(O[H])c([H])nc1[H],0.16735464,0.23257875,0.13707535,0.1989514,0.17066522,0.17947899,0.00376899,0.13873846,0.17066522,0.17947899,0.00376899,0.13873846,0.17531633,0.17578305,0.1505,0.0039
+[H]OC([H])([H])C1([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H],0.24310062,0.26507207,0.03043321,0.0253553,0.24463166,0.27431186,0.03192843,0.00667137,0.24463166,0.27431186,0.03192843,0.00667137,0.24746261,0.26749099,0.025,0.0158
+[H]OC([H])(C([H])([H])C#N)C([H])([H])C([H])([H])C([H])([H])[H],0.27156882,0.31370248,0.00491198,8.957e-05,0.27539363,0.28371657,0.00528889,5.901e-05,0.27539363,0.28371657,0.00528889,5.901e-05,0.27182006,0.28011806,0.0007,0.0
+[H]C([H])([H])OC12C([H])([H])C3([H])C1([H])OC32[H],0.23899273,0.26725184,0.00153185,0.00354427,0.26094827,0.28207068,0.00416375,0.00430902,0.26094827,0.28207068,0.00416375,0.00430902,0.2547794,0.27828427,0.0011,0.0033
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H],0.23188699,0.253265,0.17272939,0.0134596,0.22491104,0.24701706,0.18678125,0.01507365,0.22491104,0.24701706,0.18678125,0.01507365,0.22287731,0.25300441,0.1853,0.0124
+[H]C(=O)N1C([H])([H])C(=O)C1([H])[H],0.16803686,0.20319369,1.425e-05,0.006788,0.16264919,0.1876343,1.11e-05,0.00732037,0.16264919,0.1876343,1.11e-05,0.00732037,0.16252757,0.19993103,0.0,0.0027
+[H]N=c1c([H])nn(C([H])([H])[H])nc1[H],0.1487349,0.18178896,0.04148361,0.45991722,0.15078278,0.15965168,0.02877837,0.00315337,0.15078278,0.15965168,0.02877837,0.00315337,0.15206871,0.17106811,0.0305,0.0029
+[H]C1([H])OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])O1,0.27897359,0.2921433,0.03952019,0.03402328,0.28798537,0.305503,0.03927322,0.02624736,0.28798537,0.305503,0.03927322,0.02624736,0.28590975,0.30003987,0.0426,0.0283
+[H]N=C1C(=O)C2([H])C([H])([H])C2([H])N1[H],0.14211614,0.18058653,0.00025722,0.07260886,0.13519278,0.17113102,0.00017819,0.04483713,0.13519278,0.17113102,0.00017819,0.04483713,0.13871033,0.18043919,0.0001,0.0589
+[H]C#CC([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26552498,0.27173753,0.02335453,2.659e-05,0.25031431,0.26133532,0.00012699,0.00327972,0.25031431,0.26133532,0.00012699,0.00327972,0.24327686,0.25279126,0.0,0.0022
+[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C#N,0.27053383,0.29421084,0.00721272,0.02857271,0.27357125,0.28563119,0.00571632,0.0004671,0.27357125,0.28563119,0.00571632,0.0004671,0.268384,0.28120951,0.004,0.0006
+[H]c1nc(C([H])([H])C([H])([H])[H])n([H])c1[H],0.23379678,0.2451683,0.03545013,0.15676297,0.23650372,0.24213367,0.11041069,0.00254485,0.23650372,0.24213367,0.11041069,0.00254485,0.2272468,0.23913889,0.0344,0.2117
+[H]C1([H])C(=O)C2([H])OC12C#N,0.16152719,0.23029343,0.00092904,0.03003492,0.1543414,0.21609044,0.0013648,0.03336403,0.1543414,0.21609044,0.0013648,0.03336403,0.15675057,0.22812144,0.0007,0.0475
+[H]OC([H])([H])C1([H])OC([H])=NC([H])([H])C1([H])[H],0.22809611,0.2636638,0.00849888,0.10688837,0.21875603,0.26547781,0.00788135,0.0927028,0.21875603,0.26547781,0.00788135,0.0927028,0.22009906,0.26203739,0.0066,0.109
+[H]C1=C(C([H])([H])[H])C([H])([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.26486855,0.26950533,0.01237769,0.27968804,0.2534191,0.27153096,0.24209777,0.02464026,0.2534191,0.27153096,0.24209777,0.02464026,0.25370632,0.25676754,0.3002,0.0112
+[H]OC([H])([H])C([H])([H])C1(O[H])C([H])([H])C1([H])C([H])([H])[H],0.26549723,0.26732927,0.02479937,0.00739337,0.27510698,0.27832373,0.01913392,0.00119315,0.27510698,0.27832373,0.01913392,0.00119315,0.26451797,0.26722272,0.0078,0.0135
+[H]OC([H])([H])C([H])([H])C(F)(F)F,0.2730795,0.33942913,0.0010269,0.01468555,0.28406675,0.33292039,0.00059933,0.00455442,0.28406675,0.33292039,0.00059933,0.00455442,0.26880294,0.32983255,0.0003,0.0083
+[H]N=C1N([H])C([H])([H])C1(C#N)O[H],0.23434256,0.24928308,0.03694709,0.05097382,0.22459256,0.24448129,0.01026849,0.03604389,0.22459256,0.24448129,0.01026849,0.03604389,0.22993318,0.24712084,0.0167,0.0474
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C1([H])C32C([H])([H])[H],0.25243907,0.27211564,0.00292188,0.00718289,0.26889974,0.29018315,0.00298576,0.00842074,0.26889974,0.29018315,0.00298576,0.00842074,0.25715708,0.27851579,0.0037,0.0076
+[H]C([H])([H])C12N3C([H])([H])C3([H])C1(C([H])([H])[H])C2([H])[H],0.25403385,0.26308548,0.00696731,0.01464006,0.26529124,0.27813277,0.00240234,0.02346221,0.26529124,0.27813277,0.00240234,0.02346221,0.2640586,0.26982825,0.004,0.0158
+[H]N=C1OC2([H])C([H])=C([H])C([H])([H])C12[H],0.24324888,0.25036245,0.02782392,0.0059599,0.22434809,0.23748521,0.00923239,0.00311316,0.22434809,0.23748521,0.00923239,0.00311316,0.24340548,0.24541199,0.013,0.0493
+[H]C(=O)C([H])([H])C([H])(C([H])=O)C([H])=O,0.15526906,0.16024157,0.00203587,0.00018499,0.14934818,0.15477318,0.00263672,0.00047243,0.14934818,0.15477318,0.00263672,0.00047243,0.1509699,0.15493148,0.0012,0.0001
+[H]C([H])([H])OC1([H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.26387314,0.26922872,0.0017843,0.00709677,0.27359783,0.28157153,0.00500555,0.01158537,0.27359783,0.28157153,0.00500555,0.01158537,0.2711108,0.27586984,0.0029,0.0114
+[H]OC([H])([H])C([H])(OC([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27484469,0.28431692,0.03807695,0.0016347,0.28777904,0.29401676,0.04601302,0.00211955,0.28777904,0.29401676,0.04601302,0.00211955,0.27971749,0.28637279,0.0355,0.0015
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26968113,0.28824594,0.02840869,0.03798644,0.28333812,0.29925436,0.01811703,0.04121603,0.28333812,0.29925436,0.01811703,0.04121603,0.28054802,0.29646783,0.0228,0.0344
+[H]C(=O)C12C([H])([H])C1([H])OC2([H])C([H])([H])[H],0.15953055,0.20748374,0.00037316,0.10006794,0.15600183,0.20161442,0.00025981,0.04649639,0.15600183,0.20161442,0.00025981,0.04649639,0.156791,0.21511218,0.0002,0.0892
+[H][N+]([H])=C(C(=O)[O-])N(C([H])([H])[H])C([H])([H])[H],0.16041486,0.17370154,7.5e-07,0.00015444,0.15203842,0.16562377,0.00013071,0.00042212,0.15203842,0.16562377,0.00013071,0.00042212,0.16762102,0.17992837,0.0,0.0001
+[H]C([H])([H])n1nnn(C([H])([H])[H])c1=O,0.20714306,0.21372881,0.09791181,0.00865154,0.20699034,0.20928991,0.00927133,0.11396917,0.20699034,0.20928991,0.00927133,0.11396917,0.21282637,0.2151673,0.1256,0.0112
+[H]Oc1c([H])c([H])nc([H])c1N([H])[H],0.17787135,0.19959172,0.04356765,0.00237463,0.18277584,0.19401015,0.05018693,0.00300612,0.18277584,0.19401015,0.05018693,0.00300612,0.1826956,0.2013716,0.053,0.0035
+[H]C1=C([H])C([H])([H])C2([H])OC2([H])C([H])([H])C1([H])[H],0.27062866,0.27599177,0.03653941,0.07074539,0.25761031,0.26617954,0.03802802,0.11588346,0.25761031,0.26617954,0.03802802,0.11588346,0.25807949,0.26229464,0.1059,0.1629
+[H]C(=O)C([H])([H])OC(=O)C#N,0.162655,0.2010706,6.116e-05,4e-08,0.1577177,0.18907169,2.45e-05,1.76e-05,0.1577177,0.18907169,2.45e-05,1.76e-05,0.15711072,0.19262526,0.0001,0.0
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C#N,0.28570826,0.28690558,0.00157332,0.01158804,0.2619999,0.27270241,0.00061749,0.00161013,0.2619999,0.27270241,0.00061749,0.00161013,0.25970013,0.27807112,0.0006,0.0417
+[H]N1C2([H])C(=O)OC([H])([H])C1([H])C2([H])[H],0.21013618,0.2394618,0.00034862,0.01737263,0.20107564,0.23377085,0.00101079,0.00282466,0.20107564,0.23377085,0.00101079,0.00282466,0.20525601,0.23996574,0.0004,0.0104
+[H]c1oc(=O)c([H])c(C([H])([H])[H])c1[H],0.17346086,0.1812392,0.13157812,3.585e-05,0.17197792,0.17628826,0.11825766,4.15e-06,0.17197792,0.17628826,0.11825766,4.15e-06,0.17208607,0.19086497,0.1294,0.0
+[H]C#CC([H])([H])C([H])(C#C[H])C([H])([H])O[H],0.2670211,0.2698451,0.00014316,0.00038645,0.24348472,0.2463686,0.00048644,0.00198775,0.24348472,0.2463686,0.00048644,0.00198775,0.23912786,0.24210456,0.0002,0.0002
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])OC([H])([H])C12[H],0.26343078,0.26410683,0.00438085,0.00723344,0.27260613,0.27637724,0.01257111,0.00340205,0.27260613,0.27637724,0.01257111,0.00340205,0.26330524,0.27383025,0.0028,0.0043
+[H]C([H])([H])C([H])([H])C1=NC([H])([H])C([H])([H])O1,0.25055268,0.25824742,0.00688774,0.08905739,0.24170254,0.25785327,0.00704746,0.14545874,0.24170254,0.25785327,0.00704746,0.14545874,0.24482768,0.25688513,0.0053,0.1268
+[H]C([H])([H])C([H])([H])C12C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])[H],0.27005703,0.28733335,0.0198399,0.03344719,0.2781546,0.29918986,0.02174181,0.04043217,0.2781546,0.29918986,0.02174181,0.04043217,0.27175391,0.28924659,0.0149,0.0366
+[H]N([H])c1noc(C([H])([H])C([H])([H])[H])n1,0.22004141,0.2378151,0.05039662,0.00592347,0.21661389,0.23058271,0.03805203,0.00626421,0.21661389,0.23058271,0.03805203,0.00626421,0.22680214,0.238595,0.0528,0.0041
+[H]Oc1oc(=O)oc1[H],0.23667717,0.25028927,0.00039649,0.00724119,0.23830471,0.24469145,0.00017091,0.10109403,0.23830471,0.24469145,0.00017091,0.10109403,0.22909529,0.24874516,0.0001,0.1156
+[H]OC1([H])C([H])([H])N([H])C1([H])C([H])([H])C#N,0.24577356,0.27654064,0.00481658,0.02010259,0.24948073,0.26119598,0.00773698,0.00120646,0.24948073,0.26119598,0.00773698,0.00120646,0.24619476,0.27476001,0.0029,0.0087
+[H]C(=O)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.19432279,0.24498834,0.006797,0.23645411,0.1902097,0.25293759,0.00358607,0.20112246,0.1902097,0.25293759,0.00358607,0.20112246,0.19029903,0.25016736,0.0039,0.2032
+[H]OC([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H],0.22533262,0.26730425,0.00070165,0.00033424,0.21964838,0.27179006,0.00100914,0.00491202,0.21964838,0.27179006,0.00100914,0.00491202,0.21990429,0.26388588,0.0007,0.0
+[H]N1C2([H])C1(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H],0.26745769,0.28865166,0.03178527,0.01742349,0.27520078,0.29699254,0.01820769,0.0117843,0.27520078,0.29699254,0.01820769,0.0117843,0.26988337,0.29004038,0.023,0.0181
+[H]OC12C([H])([H])C([H])([H])OC1([H])C([H])([H])C2([H])[H],0.26061999,0.26802724,0.01246028,0.01042654,0.27442717,0.27895963,0.00417648,0.00685322,0.27442717,0.27895963,0.00417648,0.00685322,0.26370948,0.27851579,0.0093,0.0068
+[H]OC1([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.2672643,0.27480959,0.01251589,0.0147216,0.28352878,0.29482374,0.00331176,0.00694704,0.28352878,0.29482374,0.00331176,0.00694704,0.2777808,0.28328952,0.0065,0.0077
+[H]N=c1nc([H])nnn1C([H])([H])[H],0.12730926,0.13716323,0.00500603,0.04365982,0.11743367,0.13536421,0.00429554,0.0286432,0.11743367,0.13536421,0.00429554,0.0286432,0.12585909,0.14279685,0.0046,0.0362
+[H]N1C(=O)OC2([H])C([H])([H])C2([H])C1([H])[H],0.25426371,0.26313441,0.00520913,0.00373334,0.24876151,0.27121318,0.00116527,0.0105862,0.24876151,0.27121318,0.00116527,0.0105862,0.24921923,0.26163682,0.0019,0.0042
+[H]C#CC1(C(=O)N([H])[H])C([H])([H])C1([H])[H],0.21974636,0.24987331,0.00018078,0.001678,0.21734526,0.23073124,0.00066438,0.00096311,0.21734526,0.23073124,0.00066438,0.00096311,0.21781693,0.22468905,0.0002,0.001
+[H]C(=O)n1c([H])c([H])c([H])c1C([H])([H])[H],0.18740344,0.18926008,0.00058298,0.05153931,0.16567671,0.1808439,0.03499214,0.00067003,0.16567671,0.1808439,0.03499214,0.00067003,0.17388678,0.1839561,0.0459,0.0007
+[H]N([H])C(=O)C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.20939479,0.25211963,0.00113361,0.01771015,0.20769885,0.26770129,0.00190063,0.00707156,0.20769885,0.26770129,0.00190063,0.00707156,0.20793136,0.26739544,0.0011,0.0109
+[H]N1C([H])([H])C1(C#N)C([H])([H])C([H])([H])[H],0.2682877,0.28529972,0.0129118,0.05985236,0.2564127,0.26706165,0.01726419,0.02439244,0.2564127,0.26706165,0.01726419,0.02439244,0.26135385,0.27225003,0.0122,0.0186
+[H]c1nc([H])n([H])c(=NC([H])([H])[H])c1[H],0.16129685,0.18638961,0.0450222,1.43e-06,0.15399521,0.1764201,0.04255802,5.866e-05,0.15399521,0.1764201,0.04255802,5.866e-05,0.16112374,0.19517934,0.0569,0.0013
+[H]C#CC12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.25274075,0.26690647,0.00108301,0.06112046,0.23341863,0.2476183,0.0009243,0.03241072,0.23341863,0.2476183,0.0009243,0.03241072,0.22808469,0.24135854,0.0006,0.0284
+[H]N1C([H])([H])C2(C([H])([H])[H])C([H])(C#N)C12[H],0.2286629,0.24742208,0.00025839,0.0128864,0.22963506,0.23787926,0.00322333,0.01901626,0.22963506,0.23787926,0.00322333,0.01901626,0.2300618,0.2493111,0.0,0.0078
+[H]C([H])([H])C1(C2([H])C([H])([H])OC2([H])[H])C([H])([H])C1([H])[H],0.25759125,0.27091807,0.00011807,0.02370076,0.27467238,0.27870838,0.02158917,0.00424776,0.27467238,0.27870838,0.02158917,0.00424776,0.26391161,0.28039735,0.0003,0.0269
+[H]N([H])C(=O)N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.23206661,0.25731908,0.00725514,0.00828019,0.23086927,0.26585547,0.00394189,0.06137122,0.23086927,0.26585547,0.00394189,0.06137122,0.2303852,0.26124728,0.0039,0.0219
+[H]OC([H])([H])C(=O)C1([H])C([H])([H])C1([H])O[H],0.18147149,0.21423789,0.00529112,0.07938287,0.17902675,0.19565258,0.01154932,0.04362568,0.17902675,0.19565258,0.01154932,0.04362568,0.18125502,0.21281902,0.0046,0.0652
+[H]OC([H])([H])C1([H])N([H])C1(C#N)C([H])([H])[H],0.26423155,0.28051625,0.02368422,0.07686277,0.24716836,0.26115692,0.02976207,0.07755474,0.24716836,0.26115692,0.02976207,0.07755474,0.25446703,0.27107405,0.0257,0.0798
+[H]N=C(C#N)N([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2096551,0.21418674,0.05007183,0.15303111,0.1953287,0.20419875,0.00792612,0.11624079,0.1953287,0.20419875,0.00792612,0.11624079,0.20279748,0.21056628,0.0096,0.1384
+[H]N1C([H])(C([H])([H])OC([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H],0.25778524,0.27534475,0.00594691,0.04446308,0.266705,0.28860084,0.00623512,0.06064193,0.266705,0.28860084,0.00623512,0.06064193,0.25872995,0.28054435,0.0031,0.0455
+[H]N=C1OC2([H])C3([H])OC2([H])C13[H],0.22887516,0.24844912,0.002607,0.0049867,0.22279186,0.24062477,0.00542299,0.00246241,0.22279186,0.24062477,0.00542299,0.00246241,0.23235863,0.25537841,0.0059,0.0002
+[H]OC([H])([H])C1(C([H])([H])[H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.24604472,0.26264949,0.01138203,0.01236867,0.25683959,0.27496317,0.00824785,0.01354334,0.25683959,0.27496317,0.00824785,0.01354334,0.2544854,0.26695812,0.0079,0.0074
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])=C([H])C1([H])[H],0.24958747,0.2750071,0.00212251,0.23340843,0.23380184,0.26292667,0.0037849,0.26728785,0.23380184,0.26292667,0.0037849,0.26728785,0.25250829,0.25874465,0.0083,0.271
+[H]OC([H])([H])C([H])(C(=O)N([H])[H])C([H])([H])[H],0.21466493,0.25736975,0.00095497,0.02196451,0.21198259,0.27194488,0.00164699,0.01339277,0.21198259,0.27194488,0.00164699,0.01339277,0.21172389,0.26469069,0.001,0.0008
+[H]c1oc([H])c(N([H])[H])c1[H],0.21333946,0.21576631,0.05514637,0.01525329,0.21037189,0.22686084,0.06516066,0.01215718,0.21037189,0.22686084,0.06516066,0.01215718,0.20940501,0.21005179,0.0163,0.07
+[H]C(=O)C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.16322282,0.27049227,0.00015096,0.03702608,0.15774144,0.22786596,0.00011223,0.00217259,0.15774144,0.22786596,0.00011223,0.00217259,0.15779425,0.27579634,0.0001,0.029
+[H]N([H])C([H])([H])C(F)(F)F,0.25876869,0.31941805,0.01320626,0.01219773,0.26353329,0.31438326,0.0073849,0.01062876,0.26353329,0.31438326,0.0073849,0.01062876,0.25026658,0.30642322,0.01,0.0097
+[H]C([H])([H])C([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])[H],0.31683285,0.32963088,3.959e-05,0.00557043,0.2878998,0.30142366,2.88e-06,0.00483016,0.2878998,0.30142366,2.88e-06,0.00483016,0.28395469,0.2956814,0.0,0.0043
+[H]C1([H])C2([H])N3C2([H])C1([H])C31C([H])([H])C1([H])[H],0.26542798,0.27070551,0.00767291,0.01307943,0.28272958,0.29062302,0.01037835,0.0088015,0.28272958,0.29062302,0.01037835,0.0088015,0.27754193,0.28243327,0.0056,0.0105
+[H]C([H])([H])N(C([H])([H])[H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.23591307,0.26114382,0.00133473,0.04225853,0.23048702,0.24195072,0.00577559,0.01221238,0.23048702,0.24195072,0.00577559,0.01221238,0.2385803,0.2586491,0.0004,0.0181
+[H]C(=O)C1([H])C([H])([H])C2([H])N([H])C12C([H])([H])[H],0.15339666,0.22916839,0.00046971,0.01212109,0.14675519,0.20047266,0.00078522,0.01228495,0.14675519,0.20047266,0.00078522,0.01228495,0.14905894,0.22238854,0.0003,0.0123
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C([H])([H])C1([H])C32[H],0.27166661,0.28339228,0.01484132,0.02399807,0.28422353,0.2944352,0.00941302,0.01330777,0.28422353,0.2944352,0.00941302,0.01330777,0.27539577,0.28561943,0.0086,0.0188
+[H]OC([H])([H])C1([H])OC2([H])C([H])([H])C12C([H])([H])[H],0.24876286,0.26972462,0.00335069,0.00640077,0.26320464,0.28125871,0.00177946,0.00302851,0.26320464,0.28125871,0.00177946,0.00302851,0.25664626,0.27429329,0.0036,0.0029
+[H]N=C1OC2([H])C([H])([H])C([H])([H])C2([H])O1,0.27611592,0.28499508,0.00961567,0.00678857,0.27301157,0.27424845,0.01179377,0.00408665,0.27301157,0.27424845,0.01179377,0.00408665,0.27455421,0.27843126,0.0075,0.0109
+[H]c1c(N([H])[H])c(C([H])([H])C([H])([H])[H])nn1[H],0.20679117,0.2098333,0.02751988,0.07378412,0.20976072,0.21623521,0.072871,0.0436407,0.20976072,0.21623521,0.072871,0.0436407,0.20313557,0.21206198,0.005,0.1183
+[H]OC([H])([H])c1nc(N([H])[H])c([H])o1,0.20738609,0.22534754,0.09415242,0.00884371,0.20165756,0.236826,0.08903274,0.01752323,0.20165756,0.236826,0.08903274,0.01752323,0.20581827,0.21940082,0.1031,0.0108
+[H]N1C2([H])C([H])([H])C(C#N)(N([H])[H])C12[H],0.24604785,0.25733648,0.00094704,0.02106584,0.23321527,0.25096651,0.00339964,0.02701821,0.23321527,0.25096651,0.00339964,0.02701821,0.24299021,0.25463975,0.003,0.0135
+[H]N1C2([H])C3([H])OC([H])([H])OC2([H])C13[H],0.25520986,0.28004879,0.03316033,0.00762449,0.2697518,0.29362738,0.01747494,0.01729463,0.2697518,0.29362738,0.01747494,0.01729463,0.25793984,0.28856673,0.0238,0.0125
+[H]C1([H])C2([H])N3C1([H])C1([H])C3([H])C([H])([H])C21[H],0.24229524,0.25224765,0.00155805,0.00495492,0.27005635,0.27427695,0.00269834,0.00457952,0.27005635,0.27427695,0.00269834,0.00457952,0.25999045,0.26947545,0.0014,0.001
+[H]N=C1N2C([H])([H])C2([H])C12OC2([H])[H],0.20571837,0.23082906,0.0077141,0.00995488,0.19940387,0.22284989,0.00667812,0.00800763,0.19940387,0.22284989,0.00667812,0.00800763,0.20464597,0.22920554,0.006,0.0104
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C1([H])[H],0.25463507,0.26021917,0.29382051,0.02957717,0.24434602,0.2565593,0.2812832,0.00120058,0.24434602,0.2565593,0.2812832,0.00120058,0.24227728,0.25186885,0.2931,0.0091
+[H]N=C1OC([H])([H])C([H])(C#N)C1([H])[H],0.24681765,0.27413495,0.00853764,0.09320759,0.23684463,0.26105699,0.00747067,0.02441342,0.23684463,0.26105699,0.00747067,0.02441342,0.23966808,0.27061101,0.0064,0.0587
+[H]C([H])([H])C1=NC([H])(C([H])([H])[H])C(=O)O1,0.20272094,0.24095874,0.00272109,0.00318349,0.1947938,0.23160486,0.00324046,0.00200824,0.1947938,0.23160486,0.00324046,0.00200824,0.19980608,0.23608134,0.0023,0.0028
+[H]OC12C([H])([H])N3C1([H])C([H])([H])C32C([H])([H])[H],0.25655889,0.26700545,0.07076958,0.00449377,0.28041627,0.2859548,0.03383253,0.0014906,0.28041627,0.2859548,0.03383253,0.0014906,0.26670088,0.27227208,0.0031,0.0486
+[H]C1=C([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H],0.25825616,0.26039978,0.01114292,3.735e-05,0.23868099,0.27006937,0.00260872,0.00355622,0.23868099,0.27006937,0.00260872,0.00355622,0.26162947,0.2628422,0.0905,0.0007
+[H]C(=O)C(=O)C1([H])C([H])([H])OC1([H])[H],0.10854196,0.1708039,0.00029703,0.00019675,0.09773846,0.13353622,0.00018928,0.00109641,0.09773846,0.13353622,0.00018928,0.00109641,0.10383889,0.16478765,0.0002,0.0002
+[H]C([H])([H])N=C1OC([H])([H])C2([H])C([H])([H])C12[H],0.23078863,0.26929634,0.00483564,0.27581156,0.21822137,0.26524445,0.00447681,0.340299,0.21822137,0.26524445,0.00447681,0.340299,0.22297653,0.2657013,0.0035,0.3888
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.29489919,0.30375285,0.0100659,0.00145578,0.29995241,0.30770506,0.01293983,0.0005253,0.29995241,0.30770506,0.01293983,0.0005253,0.29001833,0.29835307,0.0085,0.0004
+[H]N=C1OC([H])([H])C([H])([H])C([H])([H])OC1([H])[H],0.24096494,0.26210877,0.01512591,0.03950979,0.23255022,0.25507815,0.01071251,0.00214068,0.23255022,0.25507815,0.01071251,0.00214068,0.23478776,0.26334567,0.0086,0.0254
+[H]OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])O[H],0.26249354,0.26548094,0.01092591,0.00037347,0.27230304,0.27758245,0.00663679,0.0021802,0.27230304,0.27758245,0.00663679,0.0021802,0.26241958,0.26312517,0.0048,0.0038
+[H]C1=NC2([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])O1,0.23248556,0.24678581,0.01846298,0.04472598,0.22581394,0.24311414,0.01168521,0.05090045,0.22581394,0.24311414,0.01168521,0.05090045,0.22868003,0.24251247,0.0103,0.0554
+[H]C(=O)C([H])([H])C1([H])OC([H])([H])OC1([H])[H],0.16049859,0.26383297,0.00017968,0.01479426,0.15488668,0.22046233,0.0001438,0.01160556,0.15488668,0.22046233,0.0001438,0.01160556,0.15521445,0.24961612,0.0001,0.0142
+[H]n1nnn(C([H])([H])[H])c1=NC([H])([H])[H],0.18257998,0.21779949,0.05118333,0.00183989,0.18043255,0.20745972,0.04705711,0.00343066,0.18043255,0.20745972,0.04705711,0.00343066,0.18960447,0.22129341,0.0594,0.0034
+[H]N=C1OC([H])([H])C2([H])N1C2([H])C([H])([H])[H],0.25660247,0.26126084,0.01964781,0.04765568,0.24744127,0.25096433,0.01713231,0.03426574,0.24744127,0.25096433,0.01713231,0.03426574,0.24996891,0.25556216,0.0116,0.0514
+[H]C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.26164136,0.27836449,0.02535671,0.01652915,0.27517681,0.28631486,0.01049282,0.03749027,0.27517681,0.28631486,0.01049282,0.03749027,0.2749805,0.28910694,0.0213,0.0119
+[H]C(=O)C([H])([H])OC([H])([H])C([H])([H])C#N,0.16232867,0.26194698,4.741e-05,0.00835793,0.15750098,0.2264662,1.395e-05,0.00785851,0.15750098,0.2264662,1.395e-05,0.00785851,0.15699679,0.24842911,0.0001,0.0081
+[H]OC12C3([H])N4C3([H])C1(O[H])C42[H],0.20786461,0.22961052,0.0032309,-2.37e-06,0.22536293,0.23399199,0.00087144,0.00302398,0.22536293,0.23399199,0.00087144,0.00302398,0.21717014,0.23177432,0.0015,0.0009
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])(C#N)C([H])([H])[H],0.2743138,0.30970409,0.01432494,0.00559654,0.27506823,0.28557559,0.0006223,0.00080731,0.27506823,0.28557559,0.0006223,0.00080731,0.27552072,0.28173503,0.0043,0.0018
+[H]C(=O)C(=O)C(=O)N([H])C([H])([H])[H],0.08733756,0.14367441,4.74e-06,5.783e-05,0.07516456,0.13300072,1.12e-05,6.2e-07,0.07516456,0.13300072,1.12e-05,6.2e-07,0.0831527,0.13959231,0.0,0.0001
+[H]C([H])([H])C([H])([H])C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.2683526,0.27819929,1.228e-05,0.03933423,0.24378271,0.25376217,0.00026615,0.01491153,0.24378271,0.25376217,0.00026615,0.01491153,0.24163784,0.25017838,0.0,0.0141
+[H]C(=O)C12N([H])C1([H])C([H])([H])C2([H])[H],0.16122957,0.23832456,0.00071013,0.06462116,0.15478482,0.21566669,0.00061927,0.01868591,0.15478482,0.21566669,0.00061927,0.01868591,0.15669912,0.23073799,0.0006,0.0518
+[H]OC1([H])C([H])=C([H])C([H])(C([H])([H])[H])OC1([H])[H],0.22773086,0.2648901,0.0165907,0.02148862,0.21388496,0.25571024,0.01571052,0.02600807,0.21388496,0.25571024,0.01571052,0.02600807,0.23048074,0.26167725,0.0214,0.2899
+[H]OC1([H])C2([H])OC2([H])C1([H])C([H])([H])C([H])([H])[H],0.26311096,0.28552325,0.00420902,0.00865397,0.27686045,0.29295433,0.00069978,0.00835994,0.27686045,0.29295433,0.00069978,0.00835994,0.26740279,0.29388436,0.0026,0.0145
+[H]N=C([H])N([H])C(=O)C([H])([H])C([H])([H])[H],0.1994073,0.22889532,2.09e-06,0.00384746,0.19202854,0.21903922,1.277e-05,0.0030294,0.19202854,0.21903922,1.277e-05,0.0030294,0.19608338,0.22234444,0.0,0.0025
+[H]N=C([H])OC(=O)C([H])([H])OC([H])([H])[H],0.2139598,0.23266082,8.23e-06,0.00353444,0.20352302,0.22374282,7.4e-06,0.00314035,0.20352302,0.22374282,7.4e-06,0.00314035,0.20772189,0.22490955,0.0,0.0025
+[H]C(=O)C([H])(C([H])=O)C([H])([H])C#N,0.155824,0.16604427,0.00227466,0.00052585,0.15092125,0.16137245,0.00313047,0.00060858,0.15092125,0.16137245,0.00313047,0.00060858,0.15156157,0.16062763,0.0014,0.0004
+[H]OC([H])(C([H])([H])[H])C1(C#N)C([H])([H])C1([H])[H],0.28572881,0.28896239,0.00931964,0.00414159,0.26316305,0.27306119,0.00141904,0.0030178,0.26316305,0.27306119,0.00141904,0.0030178,0.26137223,0.27903395,0.0014,0.0149
+[H]OC1([H])C([H])=C([H])C(=O)N([H])C1([H])[H],0.16747275,0.20139489,0.0009647,0.06140704,0.1586285,0.19036178,0.00044048,0.0359924,0.1586285,0.19036178,0.00044048,0.0359924,0.17064917,0.20502081,0.0004,0.0356
+[H]OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C#N,0.26876822,0.28248719,0.00908309,0.02856728,0.2545477,0.25752551,0.00395458,0.00732624,0.2545477,0.25752551,0.00395458,0.00732624,0.26018155,0.27826589,0.0029,0.0035
+[H]C#CC([H])([H])C(=O)C([H])([H])C([H])=O,0.16080953,0.17033335,0.00304858,0.00074474,0.15473526,0.16560362,0.00456756,0.0009687,0.15473526,0.16560362,0.00456756,0.0009687,0.15598619,0.16602243,0.0019,0.0007
+[H]C([H])([H])C([H])([H])N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.24484544,0.26761993,0.01184914,0.01811818,0.25676557,0.27937245,0.01135564,0.01893685,0.25676557,0.27937245,0.01135564,0.01893685,0.25432371,0.27344806,0.0107,0.01
+[H]C([H])([H])C1([H])N(C2([H])C([H])([H])OC2([H])[H])C1([H])[H],0.25459674,0.2572017,0.01779495,0.0037075,0.26178786,0.27259127,0.01949294,0.00336052,0.26178786,0.27259127,0.01949294,0.00336052,0.26205576,0.26389691,0.0065,0.0091
+[H]c1nnc([H])c(C#N)n1,0.11044022,0.14332044,0.00375816,0.00027421,0.10122737,0.13712281,0.0034149,0.00037206,0.10122737,0.13712281,0.0034149,0.00037206,0.11319895,0.15114998,0.0038,0.0002
+[H]N([H])C(C#N)=NC([H])([H])C([H])([H])C([H])([H])[H],0.1970195,0.23061882,0.00549615,0.20072893,0.18031605,0.21763632,0.00389424,0.20658502,0.18031605,0.21763632,0.00389424,0.20658502,0.18710184,0.22071277,0.0041,0.235
+[H]C(=O)N1C([H])([H])C1([H])C([H])([H])C#N,0.19289676,0.2491157,0.00630101,0.18620808,0.18857781,0.25453986,0.00431304,0.13622745,0.18857781,0.25453986,0.00431304,0.13622745,0.18864164,0.25357402,0.0042,0.1621
+[H]C(=O)C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16163976,0.27720342,0.00022164,0.0501295,0.15607696,0.27377637,0.0002267,0.01816178,0.15607696,0.27377637,0.0002267,0.01816178,0.15684245,0.28703428,0.0001,0.0323
+[H]c1nc([H])n(C(=O)C([H])([H])[H])n1,0.18522079,0.20808951,0.00117946,0.00263347,0.17692727,0.19437676,0.00127795,0.00189768,0.17692727,0.19437676,0.00127795,0.00189768,0.182578,0.20928006,0.001,0.0025
+[H]C(=O)N([H])C([H])([H])C(=O)OC([H])([H])[H],0.21587441,0.23132703,0.00138773,0.00061111,0.21046036,0.22435877,0.00160011,0.00113854,0.21046036,0.22435877,0.00160011,0.00113854,0.21000034,0.22614432,0.0015,0.0007
+[H]N=C([H])N(C(=O)C([H])([H])O[H])C([H])([H])[H],0.20479549,0.22785509,3.685e-05,0.00298662,0.19874371,0.22045652,2.357e-05,0.00305871,0.19874371,0.22045652,2.357e-05,0.00305871,0.20292977,0.22299491,0.0,0.002
+[H]C(=O)C1([H])OC([H])(C#N)C1([H])[H],0.15943133,0.23479966,5.757e-05,0.01005999,0.15274348,0.218038,2.92e-06,0.01022095,0.15274348,0.218038,2.92e-06,0.01022095,0.15413402,0.23337292,0.0,0.0114
+[H]C#CC([H])(N1C([H])([H])C1([H])C([H])([H])[H])C([H])([H])[H],0.24817228,0.26362452,0.02421189,0.00960854,0.23785738,0.24591617,0.00355535,0.01239154,0.23785738,0.24591617,0.00355535,0.01239154,0.23888899,0.2493993,0.0006,0.0075
+[H]C1([H])C(=O)C2(C([H])([H])C([H])([H])[H])N1C2([H])[H],0.16852015,0.2190891,0.00379393,0.07977071,0.16339058,0.21433274,0.00290569,0.05458204,0.16339058,0.21433274,0.00290569,0.05458204,0.16425111,0.22533216,0.0022,0.0693
+[H]N=C1OC2([H])C([H])(N([H])[H])C12N([H])[H],0.22573001,0.24485968,0.00929897,0.00418753,0.21168847,0.23908494,0.00997698,0.0073066,0.21168847,0.23908494,0.00997698,0.0073066,0.22525866,0.24192448,0.0066,0.0045
+[H]OC1([H])C(=O)N([H])C(=O)C1([H])[H],0.1942831,0.21237123,0.00102487,0.00030648,0.18422176,0.20608475,0.00151411,0.00033194,0.18422176,0.20608475,0.00151411,0.00033194,0.19093847,0.20774026,0.001,0.0002
+[H]C([H])([H])C#CC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.25819789,0.2784818,6.054e-05,7.09e-05,0.23349935,0.24700517,1.122e-05,0.02385382,0.23349935,0.24700517,1.122e-05,0.02385382,0.23221899,0.24461821,0.0,0.0199
+[H]C1([H])OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1=O,0.16052205,0.22647298,0.00016582,0.00568269,0.15676768,0.20971305,0.0001748,0.00935037,0.15676768,0.20971305,0.0001748,0.00935037,0.15817645,0.23103198,0.0001,0.0088
+[H]C([H])([H])C1(C([H])([H])[H])N2C3([H])C([H])([H])C3([H])C21[H],0.22787911,0.24784372,0.01395191,0.0165938,0.23844343,0.2568616,0.02510818,0.02564004,0.23844343,0.2568616,0.02510818,0.02564004,0.23233291,0.25200115,0.014,0.0208
+[H]C(=O)N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.2125467,0.25399979,0.00090506,0.05026461,0.20842326,0.2643928,0.00111578,0.0899415,0.20842326,0.2643928,0.00111578,0.0899415,0.20766309,0.25711298,0.001,0.0177
+[H]OC1([H])C(=NC([H])([H])C([H])([H])[H])N([H])C1([H])[H],0.22828385,0.23888704,0.01588277,0.00896107,0.22119333,0.25030427,0.00480528,0.07829384,0.22119333,0.25030427,0.00480528,0.07829384,0.22381442,0.23927486,0.0072,0.0146
+[H]OC([H])([H])C#CC([H])([H])N([H])C([H])=O,0.21720564,0.25268636,0.00102088,0.0002975,0.21310268,0.23168329,0.00179623,0.00243538,0.21310268,0.23168329,0.00179623,0.00243538,0.21177534,0.22973106,0.0011,0.0004
+[H]OC([H])([H])C([H])([H])C12C([H])([H])N(C1([H])[H])C2([H])[H],0.24055154,0.2523412,0.03142452,0.0050589,0.26106887,0.27411523,0.01294626,0.00643982,0.26106887,0.27411523,0.01294626,0.00643982,0.25227309,0.26457677,0.0287,0.0004
+[H]N=C1OC2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.24799031,0.27302823,0.01102201,0.1168023,0.23965357,0.27501455,0.00837578,0.10241388,0.23965357,0.27501455,0.00837578,0.10241388,0.24129607,0.27517895,0.0067,0.1775
+[H]c1nn(C([H])([H])[H])c([H])c1C([H])([H])[H],0.22830134,0.26002692,0.08065813,0.00897729,0.23653434,0.25108797,0.10705182,0.0065097,0.23653434,0.25108797,0.10705182,0.0065097,0.23073431,0.25018941,0.108,0.0463
+[H]C(=O)C1(C([H])([H])C([H])([H])C([H])([H])[H])N([H])C1([H])[H],0.16396592,0.23624872,0.00043201,0.04141345,0.15797099,0.20996878,0.00058886,0.02104325,0.15797099,0.20996878,0.00058886,0.02104325,0.15899963,0.22684624,0.0004,0.0352
+[H]c1c([H])n([H])c(C([H])([H])[H])c([H])c1=O,0.18947036,0.20139612,0.04275285,0.2671538,0.15187877,0.17372456,7.32e-06,3.366e-05,0.15187877,0.17372456,7.32e-06,3.366e-05,0.16174113,0.19131699,0.0,0.0284
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.25143564,0.26804149,0.00115681,0.00630594,0.26296607,0.27474391,0.00188331,0.0092572,0.26296607,0.27474391,0.00188331,0.0092572,0.26136488,0.27338191,0.0011,0.006
+[H]N1C2([H])C1([H])C1([H])C([H])(OC([H])([H])[H])C21[H],0.21362002,0.22012596,0.00125759,0.0011192,0.2219354,0.22600568,0.00030972,0.00068658,0.2219354,0.22600568,0.00030972,0.00068658,0.2180264,0.22450898,0.0013,0.0008
+[H]C(=O)C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.16242982,0.2815024,0.00031679,0.03949794,0.15684291,0.2528972,0.00030719,0.01377407,0.15684291,0.2528972,0.00030719,0.01377407,0.15712909,0.28264274,0.0002,0.035
+[H]N=C1OC([H])(C([H])(O[H])C([H])([H])[H])C1([H])[H],0.25495329,0.27721676,0.0092531,0.09455891,0.24616191,0.27787719,0.00972024,0.05853753,0.24616191,0.27787719,0.00972024,0.05853753,0.24666882,0.27925812,0.0073,0.0699
+[H]C#CC1(C([H])=O)C([H])([H])C1([H])O[H],0.16576472,0.20337468,0.00394411,0.08758512,0.16249871,0.1866889,0.00590607,0.05057003,0.16249871,0.1866889,0.00590607,0.05057003,0.16348305,0.19843533,0.0032,0.0674
+[H]N=C1OC([H])([H])C1([H])C([H])=O,0.16453572,0.24951437,0.00054363,0.02323278,0.15934013,0.21408958,0.00082747,0.00388439,0.15934013,0.21408958,0.00082747,0.00388439,0.1592826,0.24017889,0.0003,0.0104
+[H]OC([H])([H])C1([H])N2C([H])([H])C2([H])C1([H])O[H],0.24407168,0.26771259,0.02914939,0.01707516,0.25495222,0.27504881,0.01882277,0.00543061,0.25495222,0.27504881,0.01882277,0.00543061,0.25062305,0.26861184,0.0207,0.0121
+[H]OC(C#N)(C#N)C([H])([H])N([H])[H],0.24740494,0.2714046,0.02287262,0.00248576,0.21163193,0.23444947,0.02062342,0.00254554,0.21163193,0.23444947,0.02062342,0.00254554,0.23669505,0.2587079,0.0214,0.0008
+[H]C1=NC([H])(C([H])([H])[H])C([H])(C#N)N1[H],0.22782788,0.23948903,0.04214989,0.02658377,0.21674953,0.22908669,0.02026537,0.01419493,0.21674953,0.22908669,0.02026537,0.01419493,0.22408269,0.23419978,0.029,0.034
+[H]C#CC12C3([H])N4C3([H])C1([H])C42[H],0.19691614,0.21390108,0.00062659,0.0494064,0.19120093,0.20672973,0.00019324,0.04300571,0.19120093,0.20672973,0.00019324,0.04300571,0.19299276,0.21015837,0.0003,0.038
+[H]C#CC1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.16195981,0.26433536,1.476e-05,-1.15e-06,0.1569512,0.2253144,2.725e-05,2.866e-05,0.1569512,0.2253144,2.725e-05,2.866e-05,0.15797065,0.23998412,0.0,0.0
+[H]C#CC1(C([H])([H])[H])OC1([H])[H],0.25816695,0.26947175,0.01064645,0.02600433,0.23633536,0.25019736,0.00664422,0.00400765,0.23633536,0.25019736,0.00664422,0.00400765,0.23081149,0.24436831,0.0052,0.001
+[H]c1nc(N(C([H])([H])[H])C([H])([H])[H])no1,0.19566091,0.23484507,0.04420114,0.01110687,0.19225386,0.22818194,0.03426057,0.00633187,0.19225386,0.22818194,0.03426057,0.00633187,0.204363,0.23413363,0.048,0.0054
+[H]OC1([H])C(=O)C([H])=C(N([H])[H])C1([H])[H],0.16323635,0.20437318,0.00037632,0.48809906,0.15839216,0.20912569,0.0003271,0.34520352,0.15839216,0.20912569,0.0003271,0.34520352,0.1662466,0.20665616,0.0003,0.4085
+[H]N1C(=O)C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.20402955,0.24243617,0.00341174,0.07107335,0.20058482,0.25124963,0.00214221,0.048768,0.20058482,0.25124963,0.00214221,0.048768,0.20094531,0.24956099,0.002,0.0517
+[H]OC12C3([H])OC1([H])C3([H])C2([H])C([H])([H])[H],0.2400818,0.25087663,0.00591951,0.00293238,0.25278554,0.26939847,0.00461703,0.00615392,0.25278554,0.26939847,0.00461703,0.00615392,0.25091337,0.26159272,0.006,0.0005
+[H]OC([H])([H])C#CC([H])([H])OC([H])([H])[H],0.25249739,0.26017478,0.00035516,0.00676378,0.23151275,0.24112903,5e-07,0.00199947,0.23151275,0.24112903,5e-07,0.00199947,0.22910632,0.23894779,0.0001,0.0009
+[H]c1nn([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.24032075,0.26264721,0.05854045,0.1694879,0.25094661,0.2529146,0.12245504,0.00739472,0.25094661,0.2529146,0.12245504,0.00739472,0.24499305,0.25143888,0.1723,0.0039
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H],0.26059316,0.27091273,0.00265316,0.00792181,0.2728155,0.28015145,0.00261588,0.00661187,0.2728155,0.28015145,0.00261588,0.00661187,0.27388905,0.28068767,0.002,0.0054
+[H]C1=C2C([H])([H])C3([H])C([H])(C1([H])[H])C23C([H])([H])[H],0.17466429,0.19318853,0.06021799,0.00150412,0.16431788,0.18746592,0.0624544,0.00145462,0.16431788,0.18746592,0.0624544,0.00145462,0.1608812,0.19671179,0.0693,0.0012
+[H]OC12C([H])(C([H])=O)N([H])C1([H])C2([H])[H],0.15770695,0.20391472,0.00018002,0.00070706,0.15203021,0.17094669,0.00020812,0.00080058,0.15203021,0.17094669,0.00020812,0.00080058,0.15293967,0.19524182,0.0001,0.0006
+[H]OC12C([H])([H])C3([H])N([H])C3([H])C1([H])C2([H])[H],0.24491572,0.2689154,0.00274792,0.01004879,0.25443738,0.27910981,0.00192994,0.0136259,0.25443738,0.27910981,0.00192994,0.0136259,0.24630133,0.27068451,0.002,0.0061
+[H]N=C1C(=O)C([H])(O[H])C([H])([H])N1[H],0.14341586,0.1829212,0.0003275,0.08218341,0.13527619,0.16995847,0.00048237,0.05128204,0.13527619,0.16995847,0.00048237,0.05128204,0.13956291,0.17986222,0.0002,0.0713
+[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])O[H],0.26775646,0.27729758,0.00087409,0.02813365,0.27938846,0.29143908,0.00050746,0.03716838,0.27938846,0.29143908,0.00050746,0.03716838,0.26434525,0.28280443,0.0002,0.025
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.26900466,0.31573679,0.00050789,0.00016124,0.28033873,0.28702248,0.00110528,6.8e-07,0.28033873,0.28702248,0.00110528,6.8e-07,0.26570497,0.28253616,0.0001,0.0
+[H]OC([H])([H])C(O[H])(C([H])=O)C([H])([H])O[H],0.1536516,0.25230867,0.00054533,0.01491417,0.14647096,0.20747133,0.00059058,0.00890214,0.14647096,0.20747133,0.00059058,0.00890214,0.14897809,0.23546028,0.0003,0.0089
+[H]OC([H])([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H],0.27060899,0.2869159,0.0015453,0.00883036,0.27468019,0.2888992,0.00337585,0.00022984,0.27468019,0.2888992,0.00337585,0.00022984,0.27261385,0.28406861,0.0026,0.0046
+[H]N1C(=O)C2([H])C1([H])C2([H])C([H])([H])C([H])([H])[H],0.20392679,0.23502437,0.00490576,0.02780094,0.19997018,0.23750214,0.00323516,0.01086329,0.19997018,0.23750214,0.00323516,0.01086329,0.20097104,0.23777181,0.003,0.0125
+[H]c1nc2n([H])c([H])c([H])n2n1,0.22402773,0.23922366,0.0912715,0.00044482,0.22250437,0.23985957,0.06791504,0.13100715,0.22250437,0.23985957,0.06791504,0.13100715,0.22672496,0.23710297,0.1253,0.0005
+[H]C([H])([H])C(=O)C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.15415608,0.210855,0.00017117,0.0005174,0.14582601,0.18188381,0.00014194,0.00037363,0.14582601,0.18188381,0.00014194,0.00037363,0.15120142,0.18378338,0.0002,0.0003
+[H]OC1([H])C2([H])N([H])C([H])(C#N)C12[H],0.22501365,0.24942657,0.00216834,0.00281089,0.21713393,0.24034137,0.00097422,0.0017042,0.21713393,0.24034137,0.00097422,0.0017042,0.2249463,0.24993951,0.0018,0.0015
+[H]OC12C([H])([H])C([H])([H])C1([H])C1([H])N([H])C12[H],0.23510702,0.25214919,0.00413853,0.00703062,0.24552618,0.26937424,0.00203736,0.00556056,0.24552618,0.26937424,0.00203736,0.00556056,0.23703682,0.25509912,0.0035,0.0052
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.26489154,0.26734033,0.01570247,0.00133189,0.24076903,0.25193958,0.00053293,0.01091402,0.24076903,0.25193958,0.00053293,0.01091402,0.23873464,0.24885541,0.0003,0.0071
+[H]N([H])C1=NC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O1,0.24310059,0.26706581,0.00849894,0.08957852,0.25584959,0.2682875,0.03457671,0.03937816,0.25584959,0.2682875,0.03457671,0.03937816,0.24261537,0.26659431,0.0102,0.0945
+[H]c1noc([H])n1,0.23066858,0.27054636,0.00594686,0.00500149,0.22104325,0.26385845,0.00580579,0.00194736,0.22104325,0.26385845,0.00580579,0.00194736,0.22806999,0.26125095,0.0053,0.1021
+[H]C#CC([H])([H])C(=O)N([H])[H],0.21658254,0.25744669,0.00048559,0.01147956,0.21311838,0.2460741,0.00120905,0.00013781,0.21311838,0.2460741,0.00120905,0.00013781,0.21231923,0.24018257,0.0005,0.0
+[H]C1([H])N2C3([H])C4([H])OC([H])(C23[H])C14[H],0.23360949,0.25781708,0.00484387,0.00321681,0.2601509,0.26697068,0.00104907,0.00918027,0.2601509,0.26697068,0.00104907,0.00918027,0.25192398,0.26975475,0.0035,0.0123
+[H]C1=C([H])C2(C([H])([H])[H])OC1(C([H])([H])[H])C2([H])[H],0.19326277,0.23728952,0.00317869,0.06545281,0.19564191,0.22959024,0.00364408,0.06193484,0.19564191,0.22959024,0.00364408,0.06193484,0.20799383,0.22848158,0.0113,0.0731
+[H]OC1(C([H])([H])C#N)C([H])([H])C([H])([H])C1([H])[H],0.27775671,0.30362828,0.0152996,0.02370383,0.26516566,0.27832976,0.01443808,0.00195002,0.26516566,0.27832976,0.01443808,0.00195002,0.2761969,0.28055905,0.0098,0.0011
+[H]N([H])C(=O)N([H])C([H])([H])[H],0.24928565,0.2511053,0.0056701,0.0012014,0.24823674,0.26132867,0.00162794,0.0032145,0.24823674,0.26132867,0.00162794,0.0032145,0.24639688,0.24704366,0.0005,0.0022
+[H]N1C([H])([H])C1([H])C1([H])OC1([H])C#N,0.25993572,0.2705182,0.0453282,0.01353989,0.22190215,0.24212116,0.03073048,0.00374633,0.22190215,0.24212116,0.03073048,0.00374633,0.24612861,0.26128035,0.0392,0.0057
+[H]C#CC([H])([H])C1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.26906968,0.27615832,0.00087057,0.18879787,0.24712795,0.25899053,0.00067949,0.00877219,0.24712795,0.25899053,0.00067949,0.00877219,0.2411454,0.25120369,0.0002,0.0017
+[H]C([H])([H])OC1(C2([H])OC2([H])[H])C([H])([H])C1([H])[H],0.26329947,0.28298558,0.00452422,0.00957198,0.27012094,0.28881636,0.00550423,0.00654691,0.27012094,0.28881636,0.00550423,0.00654691,0.26894994,0.28498734,0.0048,0.0063
+[H]C([H])([H])C(=O)C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.16075761,0.25129305,0.0002024,0.00062432,0.15407873,0.22284735,0.00026301,0.00031536,0.15407873,0.22284735,0.00026301,0.00031536,0.15722831,0.2451033,0.0002,0.0003
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])C([H])([H])[H],0.2426195,0.26527852,0.22394687,0.02674509,0.23346758,0.27131596,0.22098277,0.05377534,0.23346758,0.27131596,0.22098277,0.05377534,0.231484,0.26201167,0.2345,0.0234
+[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27142705,0.28277294,9.407e-05,0.00342168,0.25111921,0.26175036,3.948e-05,0.00281043,0.25111921,0.26175036,3.948e-05,0.00281043,0.24392732,0.25300073,0.0,0.002
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H],0.26466639,0.29808321,0.0120336,0.01241841,0.27832508,0.29427822,0.00780311,0.01246241,0.27832508,0.29427822,0.00780311,0.01246241,0.26435995,0.29691985,0.0094,0.0101
+[H]C#CC(C#N)(C#N)N([H])[H],0.25645412,0.2646227,0.02822602,0.00122159,0.22758213,0.23544582,0.01657197,0.00106872,0.22758213,0.23544582,0.01657197,0.00106872,0.23479879,0.24252717,0.0003,0.0104
+[H]OC([H])([H])c1c([H])c([H])c([H])n1[H],0.22781151,0.23740042,0.14518606,0.01388371,0.22243612,0.24417303,0.17224423,0.01577401,0.22243612,0.24417303,0.17224423,0.01577401,0.21737593,0.23642678,0.1639,0.0621
+[H]OC([H])([H])C1(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],0.1687654,0.26865906,2.984e-05,0.03617369,0.16567139,0.24184567,2.457e-05,0.01402337,0.16567139,0.24184567,2.457e-05,0.01402337,0.16694484,0.26341181,0.0,0.1128
+[H]OC([H])(C#N)C(=O)C([H])([H])C([H])([H])[H],0.18000132,0.25974489,0.00076427,0.00709938,0.17526076,0.22169943,0.00092876,0.00639561,0.17526076,0.22169943,0.00092876,0.00639561,0.17595577,0.24967859,0.0007,0.006
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(F)(F)F,0.3614646,0.36214992,0.00047922,0.00657229,0.35692342,0.36531556,0.00079851,0.01095745,0.35692342,0.36531556,0.00079851,0.01095745,0.34392959,0.35176087,0.0003,0.0064
+[H]C#CC([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26007012,0.27124018,0.00176727,0.01232262,0.23914675,0.25461335,0.00038627,0.00385342,0.23914675,0.25461335,0.00038627,0.00385342,0.23374041,0.24808367,0.0002,0.0026
+[H]c1nnoc(=O)c1[H],0.13577205,0.16654841,0.0020375,0.00103819,0.12402223,0.15613691,0.00186841,0.00110483,0.12402223,0.15613691,0.00186841,0.00110483,0.13724036,0.16810244,0.0031,0.0004
+[H]OC([H])([H])C([H])(N([H])C(=O)N([H])[H])C([H])([H])[H],0.24911654,0.25718835,0.00777084,0.00937286,0.24713691,0.26519926,0.00194122,0.01129288,0.24713691,0.26519926,0.00194122,0.01129288,0.24612861,0.25644414,0.0021,0.0052
+[H]ON=C(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.2320332,0.25451803,0.00264812,0.19942271,0.22368922,0.24755039,0.00229609,0.06897117,0.22368922,0.24755039,0.00229609,0.06897117,0.22813981,0.25478675,0.0019,0.1641
+[H]N=C1OC([H])([H])C1(O[H])C([H])=O,0.17030415,0.23057737,0.00057062,0.03632643,0.16491794,0.19656108,0.001373,0.02234133,0.16491794,0.19656108,0.001373,0.02234133,0.16562553,0.220371,0.0004,0.0289
+[H]OC1([H])C([H])([H])C1([H])N([H])C(=O)N([H])[H],0.24621604,0.25139041,0.01613438,0.00259549,0.24878458,0.25377919,0.00102498,0.02646101,0.24878458,0.25377919,0.00102498,0.02646101,0.24512168,0.24778233,0.0111,0.0021
+[H]OC1(C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.17061389,0.22931646,2.5e-06,0.07185959,0.16620452,0.2015532,9.72e-06,0.04313682,0.16620452,0.2015532,9.72e-06,0.04313682,0.16637155,0.22122359,0.0,0.0565
+[H]C#CC1([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H],0.26404648,0.26806736,0.01459382,0.01703288,0.24740006,0.25247951,0.00631052,0.12552153,0.24740006,0.25247951,0.00631052,0.12552153,0.24097635,0.24777498,0.0007,0.0637
+[H]C(=O)C([H])([H])C1(C([H])([H])C([H])([H])[H])OC1([H])[H],0.15988622,0.2622456,0.00015138,0.02413944,0.15356422,0.23057457,0.00010631,0.0192992,0.15356422,0.23057457,0.00010631,0.0192992,0.15481756,0.25873363,0.0001,0.0249
+[H]C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])C#N,0.25363327,0.27292236,0.01652937,0.03835526,0.24745942,0.25878684,0.00530196,0.00346139,0.24745942,0.25878684,0.00530196,0.00346139,0.25769729,0.27646517,0.0097,0.0272
+[H]OC([H])([H])C#CC1([H])N([H])C1([H])[H],0.24807445,0.24990675,0.02856945,0.16502572,0.22650711,0.22905656,0.0017595,0.12047866,0.22650711,0.22905656,0.0017595,0.12047866,0.22564821,0.2302529,0.0005,0.0944
+[H]c1oc(F)nc(=O)c1[H],0.1684073,0.20353872,1.96e-06,0.00024909,0.15939237,0.19744998,8.54e-06,8.313e-05,0.15939237,0.19744998,8.54e-06,8.313e-05,0.16814286,0.21312771,0.0,0.0009
+[H]C12OC3([H])C([H])(C1=O)C23[H],0.17244778,0.23701558,0.00057278,0.00152911,0.16742262,0.23193289,0.00070808,0.00068753,0.16742262,0.23193289,0.00070808,0.00068753,0.17033312,0.2426411,0.0005,0.0011
+[H]C#CC([H])([H])C(C#C[H])(O[H])C([H])([H])[H],0.26443753,0.2664893,0.00079415,0.00037714,0.24135301,0.24354345,0.00136724,0.00160161,0.24135301,0.24354345,0.00136724,0.00160161,0.23697435,0.238448,0.0002,0.0003
+[H]c1nnnnc1OC([H])([H])[H],0.12823979,0.14776542,0.00410332,0.00116465,0.12148832,0.13827103,0.00461545,0.00088593,0.12148832,0.13827103,0.00461545,0.00088593,0.13179778,0.15326674,0.0048,0.0008
+[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.21841584,0.25399743,0.00046071,0.00024302,0.21568439,0.26676954,0.0007344,0.00143324,0.21568439,0.26676954,0.0007344,0.00143324,0.21599416,0.2532837,0.0004,0.0
+[H]OC1([H])C(C([H])([H])C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.25215711,0.27124916,0.04836366,0.24873669,0.24629334,0.26545785,0.13352697,0.06789302,0.24629334,0.26545785,0.13352697,0.06789302,0.24516945,0.26054537,0.1681,0.1551
+[H]N(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21711622,0.24993855,0.00102775,0.00174601,0.21390862,0.26286417,0.00144472,0.02062558,0.21390862,0.26286417,0.00144472,0.02062558,0.21508645,0.2533131,0.0012,0.0104
+[H]C1=C([H])C2(OC2([H])[H])C([H])([H])OC1([H])[H],0.22598741,0.26138025,0.03666291,0.01007126,0.21255499,0.24702028,0.02728909,0.01516902,0.21255499,0.24702028,0.02728909,0.01516902,0.2303264,0.25589658,0.0551,0.3639
+[H]C#CC1([H])N([H])C1([H])C([H])([H])O[H],0.24861128,0.2654538,0.00317042,0.00995358,0.23122229,0.24511195,0.00362478,0.01606728,0.23122229,0.24511195,0.00362478,0.01606728,0.2288013,0.24127035,0.0031,0.0067
+[H]C(=O)N1C([H])([H])C1([H])C([H])([H])C([H])=O,0.16123179,0.19405535,0.00015309,0.00603092,0.1558191,0.18945819,0.00014803,0.00440688,0.1558191,0.18945819,0.00014803,0.00440688,0.15589799,0.18975882,0.0001,0.004
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.16346281,0.24057075,8.288e-05,0.02011206,0.15862533,0.21460811,5.965e-05,9.586e-05,0.15862533,0.21460811,5.965e-05,9.586e-05,0.16042918,0.23198379,0.0,0.0017
+[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C#CC#N,0.2057477,0.21847803,0.00285737,0.00059525,0.16478621,0.17593825,0.00043581,0.0045751,0.16478621,0.17593825,0.00043581,0.0045751,0.18424642,0.195918,0.0001,0.0005
+[H]ON=C1C([H])([H])OC1([H])C([H])([H])O[H],0.22737028,0.23309952,0.01472692,0.05367379,0.21638775,0.2228366,0.01895735,0.03573064,0.21638775,0.2228366,0.01895735,0.03573064,0.22327788,0.23849945,0.005,0.1156
+[H]OC12C([H])=C([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.23997913,0.26400055,0.14820776,0.01208261,0.23028693,0.24458451,0.13623209,0.00488718,0.23028693,0.24458451,0.13623209,0.00488718,0.23136273,0.2576385,0.1588,0.0111
+[H]OC1([H])C2([H])OC3([H])C1([H])C23C([H])([H])[H],0.24126386,0.24587225,0.00272739,0.00834761,0.2570537,0.26408861,0.00689707,0.004507,0.2570537,0.26408861,0.00689707,0.004507,0.25117061,0.25409586,0.0054,0.0036
+[H]N1C([H])([H])C1([H])C1([H])OC([H])([H])OC1([H])[H],0.25477216,0.2859212,0.00866193,0.02013423,0.26250248,0.28643793,0.00946495,0.01651165,0.26250248,0.28643793,0.00946495,0.01651165,0.25446703,0.29137438,0.0072,0.016
+[H]N1C2([H])C1([H])C1(C#N)C([H])([H])C21[H],0.22518745,0.23234475,0.01475542,0.0032348,0.21680804,0.22573803,0.01149861,0.00604053,0.21680804,0.22573803,0.01149861,0.00604053,0.2220137,0.22951056,0.017,0.0059
+[H]C#CC([H])([H])C1([H])OC1([H])C([H])=O,0.15759445,0.23265125,0.00026739,0.02023993,0.15011432,0.21018345,0.00016015,0.0030349,0.15011432,0.21018345,0.00016015,0.0030349,0.15227818,0.23224104,0.0002,0.0094
+[H]C#CC([H])(O[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.25932526,0.27179669,0.00179766,0.02044637,0.23810391,0.2548969,0.00038271,0.00371087,0.23810391,0.2548969,0.00038271,0.00371087,0.23276655,0.24838869,0.0002,0.0026
+[H]N1C(=O)C([H])([H])N2C([H])([H])C1([H])C2([H])[H],0.19513756,0.24886053,0.00026069,0.00020205,0.19057005,0.24264225,0.00111757,1.361e-05,0.19057005,0.24264225,0.00111757,1.361e-05,0.19589963,0.24487178,0.0004,0.0152
+[H]C#CC1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.25931285,0.26416682,0.00092836,0.00010229,0.24403086,0.25504243,4.027e-05,0.00769187,0.24403086,0.25504243,4.027e-05,0.00769187,0.23815768,0.24771985,0.0001,0.0072
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])OC1([H])C([H])([H])[H],0.25114497,0.26754084,0.01020497,0.01455914,0.26110816,0.28169847,0.00765428,0.01083199,0.26110816,0.28169847,0.00765428,0.01083199,0.26067766,0.27136437,0.005,0.0149
+[H]OC([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.26390227,0.2757548,0.00026614,0.02244268,0.27727337,0.28388529,0.00200721,0.01718475,0.27727337,0.28388529,0.00200721,0.01718475,0.2614347,0.27535902,0.0,0.0163
+[H]Oc1c(C([H])([H])[H])c([H])c([H])n1[H],0.19766729,0.22383414,0.00039223,0.00128004,0.19726426,0.22724049,0.00022978,0.00068355,0.19726426,0.22724049,0.00022978,0.00068355,0.1894832,0.21757806,0.0003,0.0011
+[H]OC1([H])C([H])([H])C([H])(C(=O)C([H])([H])[H])C1([H])[H],0.16717429,0.23033701,5.66e-06,0.00331472,0.16541868,0.19132523,5.38e-06,0.0006944,0.16541868,0.19132523,5.38e-06,0.0006944,0.1659085,0.22495365,0.0,0.0013
+[H]N([H])C1=NC2(C([H])([H])O1)C([H])([H])C2([H])[H],0.23136113,0.25735395,0.00809822,0.05562844,0.24223689,0.25851587,0.05143878,0.05030163,0.24223689,0.25851587,0.05143878,0.05030163,0.23109078,0.25588188,0.0107,0.2541
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.29540476,0.31342441,0.04604925,0.02121713,0.30090683,0.31827758,0.04190443,0.00755079,0.30090683,0.31827758,0.04190443,0.00755079,0.29088561,0.30824599,0.0388,0.0118
+[H]C#CC1([H])N2C([H])(C([H])([H])[H])C([H])([H])C21[H],0.23031609,0.24512923,0.01081454,0.10316805,0.21582623,0.23152988,0.0132733,0.05936949,0.21582623,0.23152988,0.0132733,0.05936949,0.21861806,0.23422183,0.0096,0.0338
+[H]OC([H])([H])c1nc([H])c(C([H])([H])[H])n1[H],0.23039523,0.24276667,0.1600968,0.06851853,0.22621017,0.24368974,0.21132551,0.0074448,0.22621017,0.24368974,0.21132551,0.0074448,0.22291406,0.23588657,0.1692,0.1061
+[H]N1C([H])([H])C12C([H])(C([H])([H])[H])OC2([H])C([H])([H])[H],0.25274079,0.27133798,0.00475074,0.0270364,0.26236792,0.28062004,0.00409615,0.01705113,0.26236792,0.28062004,0.00409615,0.01705113,0.25422448,0.28005926,0.0052,0.0057
+[H]OC([H])([H])C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H],0.17394913,0.20778412,3.25e-06,0.0005486,0.16420186,0.18266425,0.00025991,0.00126103,0.16420186,0.18266425,0.00025991,0.00126103,0.17035517,0.20072849,0.0,0.0011
+[H]C1([H])OC1([H])C([H])([H])C(F)(F)F,0.30035625,0.30576582,0.01199308,0.02424182,0.30535073,0.32293636,0.00160798,0.02325751,0.30535073,0.32293636,0.00160798,0.02325751,0.30389855,0.31935899,0.0024,0.0219
+[H]N=c1c([H])noc([H])c1C([H])([H])[H],0.17524248,0.20509494,0.11438195,0.20573668,0.16139861,0.1714103,0.00382195,0.06996111,0.16139861,0.1714103,0.00382195,0.06996111,0.17216324,0.17756539,0.0042,0.0932
+[H]C(=O)c1c(N([H])[H])nnn1[H],0.15087265,0.16778474,0.00030546,0.20848275,0.14396808,0.16497767,0.00019261,0.19042798,0.14396808,0.16497767,0.00019261,0.19042798,0.14924636,0.1673601,0.0004,0.2279
+[H]C1([H])C2([H])C3([H])OC4([H])C1([H])C2([H])C34[H],0.22862039,0.25642714,0.00037192,0.00250459,0.25121811,0.27649663,0.00011935,2.22e-06,0.25121811,0.27649663,0.00011935,2.22e-06,0.24447856,0.26658328,0.0,0.0
+[H]Oc1nnc([H])c(N([H])[H])n1,0.13782841,0.17182514,0.00501359,0.1306594,0.12908798,0.17852376,0.00444686,0.00050977,0.12908798,0.17852376,0.00444686,0.00050977,0.13789082,0.18142039,0.0045,0.1388
+[H]OC1(C(=O)N([H])[H])C([H])([H])OC1([H])[H],0.21250723,0.26076839,0.00023968,0.00270638,0.21064383,0.25014788,0.00067633,0.00113125,0.21064383,0.25014788,0.00067633,0.00113125,0.21080516,0.26750569,0.0003,0.0004
+[H]c1c2c(n([H])c1[H])C([H])([H])C([H])([H])C2([H])[H],0.21819066,0.22878616,0.00291418,0.12924595,0.22867413,0.22993591,0.07453262,0.12866325,0.22867413,0.22993591,0.07453262,0.12866325,0.21365323,0.22329625,0.0024,0.2059
+[H]N([H])C(C(=O)[O-])=[N+]([H])C([H])([H])[H],0.16447646,0.16601391,8e-08,9.456e-05,0.15470201,0.15588466,0.00037454,0.00010251,0.15470201,0.15588466,0.00037454,0.00010251,0.16832294,0.17280268,0.0001,0.0
+[H]C([H])([H])C12N3C4([H])C3([H])C1([H])C([H])([H])C42[H],0.24551512,0.25858632,0.03751178,0.01187734,0.26866524,0.27677142,0.02193641,0.0018664,0.26866524,0.27677142,0.02193641,0.0018664,0.26015215,0.27239335,0.0309,0.0115
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C1([H])OC32[H],0.25689276,0.26987193,0.00093177,0.00351292,0.28146869,0.28981643,0.00039339,0.00147822,0.28146869,0.28981643,0.00039339,0.00147822,0.27318346,0.28492119,0.0008,0.0007
+[H]OC([H])([H])C1(O[H])C2([H])C([H])([H])C([H])([H])C21[H],0.24931856,0.26425738,0.00448032,0.01872115,0.25643221,0.27502262,0.00369985,0.01124946,0.25643221,0.27502262,0.00369985,0.01124946,0.24903915,0.26616801,0.0039,0.0137
+[H]C([H])([H])C([H])([H])C1([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26427663,0.27165221,0.00944284,0.01273685,0.2805669,0.29245551,0.00537854,0.00305615,0.2805669,0.29245551,0.00537854,0.00305615,0.28270521,0.28646467,0.0019,0.009
+[H]C([H])([H])C1=NC([H])(C([H])([H])[H])C([H])([H])C([H])([H])O1,0.22561472,0.25789925,0.00841599,0.10731639,0.21739956,0.26045894,0.00706536,0.13741819,0.21739956,0.26045894,0.00706536,0.13741819,0.22095164,0.25777447,0.0064,0.1292
+[H]C(=O)c1noc([H])c1[H],0.14298726,0.21080701,0.00028429,0.05782166,0.13364343,0.19890727,0.00015365,0.0292853,0.13364343,0.19890727,0.00015365,0.0292853,0.13693901,0.2043777,0.0003,0.0359
+[H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.2644693,0.28580212,0.00947112,0.02291365,0.277332,0.28963139,0.007611,0.00798614,0.277332,0.28963139,0.007611,0.00798614,0.2666972,0.2871188,0.0072,0.0217
+[H]N1C2([H])C(=O)C1([H])C2([H])C#N,0.19174732,0.26882588,3.44e-06,0.00789189,0.18493774,0.23896162,1.699e-05,0.05886426,0.18493774,0.23896162,1.699e-05,0.05886426,0.18344896,0.24619476,0.0,0.0651
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+[H]Oc1nnc(O[H])c([H])c1[H],0.15215275,0.1665487,0.00515903,0.05803563,0.14377696,0.1695023,0.00469126,0.06163418,0.14377696,0.1695023,0.00469126,0.06163418,0.15511523,0.17113058,0.005,0.0679
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+[H]C#CC([H])([H])c1c([H])noc1[H],0.23599265,0.24819791,0.06681339,0.00713469,0.23379171,0.23938971,0.03593389,0.02992887,0.23379171,0.23938971,0.03593389,0.02992887,0.2327592,0.24183996,0.0883,0.0055
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+[H]C1([H])OC2([H])C(=O)C([H])(O1)C2([H])[H],0.14621907,0.25608404,0.00027409,0.02190804,0.13795517,0.19838353,0.00047261,0.00083648,0.13795517,0.19838353,0.00047261,0.00083648,0.14245876,0.21977934,0.0004,0.0007
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+[H]OC([H])([H])C1(C([H])(O[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.26950521,0.27102946,0.00929501,0.01084193,0.28095721,0.28307233,0.01020337,0.00194275,0.28095721,0.28307233,0.01020337,0.00194275,0.27001199,0.27298501,0.0055,0.0093
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+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26937648,0.30221177,0.01751715,0.013298,0.27921595,0.30674814,0.01987589,0.0031549,0.27921595,0.30674814,0.01987589,0.0031549,0.27717444,0.30742648,0.0162,0.0082
+[H]OC1([H])C([H])([H])C1([H])C1([H])N(C([H])([H])[H])C1([H])[H],0.25083674,0.25914797,0.01261074,0.02423515,0.25774978,0.26584763,0.02350042,0.0140464,0.25774978,0.26584763,0.02350042,0.0140464,0.25289048,0.26208516,0.0048,0.02
+[H]C([H])([H])C1([H])C([H])([H])C12C([H])([H])C(=O)C2([H])[H],0.16125063,0.25659099,5.18e-06,0.00778973,0.15705539,0.23197617,5.12e-06,0.00542823,0.15705539,0.23197617,5.12e-06,0.00542823,0.15725771,0.25210037,0.0,0.0054
+[H]OC([H])([H])C([H])([H])N(C([H])=O)C([H])([H])C([H])([H])[H],0.2162731,0.24673758,0.00120752,0.21679786,0.21297798,0.23644162,0.00146036,0.01125111,0.21297798,0.23644162,0.00146036,0.01125111,0.21293662,0.25065245,0.001,0.1655
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+[H]C#CC1([H])C(=O)C([H])([H])OC1([H])[H],0.1585997,0.22976112,0.00098787,0.00425775,0.15246327,0.20605589,0.00152093,0.00318012,0.15246327,0.20605589,0.00152093,0.00318012,0.15495721,0.22447223,0.0012,0.0011
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+[H]c1oc(C([H])([H])[H])c(C#N)c1[H],0.22657331,0.24036729,0.1414955,0.03886791,0.2132597,0.23455596,0.15727792,0.02407607,0.2132597,0.23455596,0.15727792,0.02407607,0.21270142,0.23883387,0.162,0.021
+[H]C#CC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])O[H],0.26666389,0.27007622,0.00749955,0.00017547,0.2482423,0.25927683,7.447e-05,0.00661477,0.2482423,0.25927683,7.447e-05,0.00661477,0.24171869,0.25134701,0.0,0.003
+[H]C(=O)N1C2([H])C1([H])C1([H])C([H])([H])C21[H],0.19474566,0.22024128,0.01212564,0.1962268,0.19132975,0.21944812,0.00305676,0.13068863,0.19132975,0.21944812,0.00305676,0.13068863,0.19100094,0.22467068,0.005,0.1607
+[H]OC([H])(C([H])([H])[H])C1(C([H])=O)N([H])C1([H])[H],0.16437203,0.231231,0.00054991,0.04408512,0.15836386,0.20535084,0.00082131,0.02203337,0.15836386,0.20535084,0.00082131,0.02203337,0.15959865,0.22254289,0.0006,0.0372
+[H]c1c(C([H])([H])[H])nc(=O)n([H])c1[H],0.16134495,0.16442011,0.00177456,0.08428479,0.15685578,0.16923273,0.00155663,0.07051191,0.15685578,0.16923273,0.00155663,0.07051191,0.16644872,0.17166712,0.0019,0.0851
+[H]C1=C(C#N)C([H])([H])C(=O)C1([H])[H],0.16270606,0.2046057,6.5e-07,9.6e-05,0.15966913,0.18376257,2.92e-06,0.0001036,0.15966913,0.18376257,2.92e-06,0.0001036,0.15949575,0.20984232,0.0,0.0002
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+[H]OC12C([H])([H])C([H])=C([H])C1(C([H])([H])[H])C2([H])[H],0.23705064,0.25599219,0.08456978,0.00190165,0.22778009,0.24497741,0.0837645,0.02054955,0.22778009,0.24497741,0.0837645,0.02054955,0.22962081,0.25457728,0.1037,0.0032
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+[H]OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.26844018,0.3151596,0.00061136,0.00052077,0.27954382,0.28565391,0.00054991,0.00023524,0.27954382,0.28565391,0.00054991,0.00023524,0.26534483,0.28133446,0.0002,0.0
+[H]C(=O)C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],0.14831471,0.19986536,0.0002153,0.00107688,0.13915491,0.17012215,0.00016339,0.00081832,0.13915491,0.17012215,0.00016339,0.00081832,0.14436605,0.17207872,0.0003,0.0007
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+[H]C([H])([H])N1C([H])([H])C([H])(C#N)C1([H])C([H])([H])[H],0.24186315,0.24992059,0.03327259,0.00519914,0.22965953,0.2410836,0.00065285,0.0169257,0.22965953,0.2410836,0.00065285,0.0169257,0.24830049,0.25146828,0.0203,0.0017
+[H]C1([H])OC12C([H])([H])C([H])([H])C1([H])C([H])([H])C12[H],0.27706029,0.28966487,0.00416108,0.00065061,0.28505568,0.30009878,0.00069309,0.00377135,0.28505568,0.30009878,0.00069309,0.00377135,0.28579215,0.29652296,0.0018,0.0032
+[H]C(=O)N([H])c1oc([H])c([H])c1[H],0.20512707,0.20630034,0.4325928,0.00114123,0.19345026,0.1988321,0.35105878,0.00111764,0.19345026,0.1988321,0.35105878,0.00111764,0.19556521,0.2003169,0.3695,0.0012
+[H]C#CC1(OC([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.25658317,0.27006091,0.00059771,0.00180087,0.23593319,0.25346676,0.00050078,0.00153746,0.23593319,0.25346676,0.00050078,0.00153746,0.23089601,0.247933,0.0003,0.0056
+[H]N=C([H])OC([H])(C#N)C([H])([H])C([H])([H])[H],0.23421368,0.27462468,0.00190767,0.1885418,0.22567956,0.25928147,0.00130122,0.00859867,0.22567956,0.25928147,0.00130122,0.00859867,0.22642362,0.27135334,0.0013,0.0706
+[H]OC([H])([H])C12N([H])C1(C([H])([H])[H])C([H])([H])C2([H])[H],0.23000069,0.26215552,0.01099645,0.00689881,0.23309739,0.26926131,0.00608985,0.02192403,0.23309739,0.26926131,0.00608985,0.02192403,0.22968696,0.26723007,0.0085,0.0054
+[H]C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.16566959,0.25475852,0.00015801,0.01681504,0.16165986,0.26735102,0.00017115,0.0074394,0.16165986,0.26735102,0.00017115,0.0074394,0.16262679,0.26709777,0.0001,0.0107
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21[H],0.27820231,0.28610901,0.01414697,0.01562709,0.28637154,0.29604363,0.00677894,0.01010497,0.28637154,0.29604363,0.00677894,0.01010497,0.27985346,0.28823598,0.0059,0.0033
+[H]c1noc(N([H])C([H])([H])[H])c1N([H])[H],0.20334878,0.21355727,0.20842126,0.0075624,0.20812499,0.22616435,0.19740525,0.00058435,0.20812499,0.22616435,0.19740525,0.00058435,0.20345529,0.21161732,0.1862,0.0094
+[H]N=C1OC([H])(C([H])([H])[H])C([H])=C1C([H])([H])[H],0.21774196,0.22040608,0.00193367,0.24749282,0.2034125,0.21405559,0.00193751,0.24087354,0.2034125,0.21405559,0.00193751,0.24087354,0.21662257,0.22026811,0.0045,0.3562
+[H]OC1([H])C([H])=C([H])C2([H])OC12C([H])([H])[H],0.20768253,0.23144493,0.00139683,0.06060404,0.19948457,0.22290941,0.00098909,0.04787143,0.19948457,0.22290941,0.00098909,0.04787143,0.21517465,0.22662574,0.0043,0.0812
+[H]N=C1OC([H])([H])C([H])=C1C([H])([H])O[H],0.22192493,0.22492944,0.0020307,0.23506854,0.20680653,0.2170124,0.00199834,0.23081123,0.20680653,0.2170124,0.00199834,0.23081123,0.22007701,0.22304636,0.0017,0.3455
+[H]C1=C([H])C2(C([H])([H])[H])C3([H])C([H])([H])C1([H])C32[H],0.22488297,0.24509055,0.06894656,0.00397688,0.22007246,0.24012858,0.06808778,0.00240398,0.22007246,0.24012858,0.06808778,0.00240398,0.21723261,0.24784848,0.0761,0.0041
+[H]OC1([H])C2([H])C([H])([H])C1([H])C1([H])OC12[H],0.25969136,0.27487574,0.00583202,0.0204833,0.27599759,0.289839,0.00225198,0.00366498,0.27599759,0.289839,0.00225198,0.00366498,0.26057844,0.28664106,0.0024,0.0121
+[H]N=C1OC(=O)C([H])(O[H])C1([H])[H],0.21371673,0.24273245,0.00146147,0.00820643,0.20427032,0.23225105,0.00283743,0.00497054,0.20427032,0.23225105,0.00283743,0.00497054,0.2081445,0.2358241,0.0015,0.0062
+[H]Oc1nn(C([H])([H])[H])c([H])c1N([H])[H],0.19934071,0.20695039,0.16279621,0.01347919,0.20162289,0.21821323,0.18780108,0.00465264,0.20162289,0.21821323,0.18780108,0.00465264,0.1989241,0.20599834,0.1378,0.0485
+[H]OC([H])(C1([H])OC1([H])[H])C1([H])OC1([H])[H],0.28264229,0.29371821,0.01315427,0.02046853,0.29449475,0.30308309,0.00102389,0.01387092,0.29449475,0.30308309,0.00102389,0.01387092,0.28691301,0.2998598,0.0075,0.0121
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C12OC2([H])[H],0.24716401,0.25804229,0.08917832,0.33732069,0.23724952,0.24543801,0.06188471,0.39194492,0.23724952,0.24543801,0.06188471,0.39194492,0.24429482,0.26075484,0.434,0.0047
+[H]C#CC([H])([H])OC([H])([H])C(=O)C([H])([H])[H],0.17072415,0.25537272,2.882e-05,0.01254794,0.1648019,0.22832879,1.481e-05,0.01085433,0.1648019,0.22832879,1.481e-05,0.01085433,0.16596363,0.22989275,0.0,0.0004
+[H]N=C1OC([H])([H])OC2([H])C([H])([H])C12[H],0.23724681,0.2673636,0.01164112,0.17847215,0.22867186,0.26099403,0.00839934,0.06765466,0.22867186,0.26099403,0.00839934,0.06765466,0.23207566,0.26640321,0.0075,0.212
+[H]OC12C([H])([H])C([H])(C1([H])[H])C2(O[H])C([H])([H])[H],0.25997194,0.27173615,0.0129392,0.00067658,0.2721989,0.28621207,0.00885779,0.00013134,0.2721989,0.28621207,0.00885779,0.00013134,0.26212191,0.2721949,0.01,0.0008
+[H]C(=O)C([H])([H])OC1([H])C([H])([H])OC1([H])[H],0.16207823,0.25196083,5.022e-05,0.00675711,0.15715578,0.21220712,1.66e-05,0.00170915,0.15715578,0.21220712,1.66e-05,0.00170915,0.15685715,0.24031119,0.0001,0.0059
+[H]C12N3C(=O)N4C1([H])C4([H])C32[H],0.19007189,0.21596872,0.0,0.0,0.18219477,0.20335649,0.0,2e-08,0.18219477,0.20335649,0.0,2e-08,0.18808672,0.21001872,0.0,0.0
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.26232961,0.2687044,0.00146014,0.03126764,0.27410485,0.27932002,0.00135919,0.02836537,0.27410485,0.27932002,0.00135919,0.02836537,0.27071391,0.28227524,0.0008,0.0348
+[H]C#CC12OC([H])(C([H])([H])[H])C1([H])C2([H])[H],0.22042714,0.2461831,0.02551289,0.0709785,0.20466792,0.2336934,0.01339995,0.05534951,0.20466792,0.2336934,0.01339995,0.05534951,0.20484074,0.23171552,0.0113,0.0396
+[H]C1([H])C2([H])C3([H])C([H])([H])C4([H])C2([H])C1([H])C34[H],0.2858565,0.29119382,0.00627191,0.01654406,0.3065641,0.3125998,0.00558825,0.00564369,0.3065641,0.3125998,0.00558825,0.00564369,0.29474796,0.29896679,0.0049,0.0072
+[H]C([H])([H])N1C([H])([H])C2([H])OC([H])([H])C12C([H])([H])[H],0.21623698,0.24100714,0.00816643,0.01766364,0.23119955,0.25479672,0.00797975,0.00682123,0.23119955,0.25479672,0.00797975,0.00682123,0.22642362,0.25204892,0.0065,0.0157
+[H]N=C([H])OC1([H])C([H])([H])C2([H])N([H])C12[H],0.23723994,0.24541845,0.00245339,0.00842826,0.23005141,0.24601424,0.00196023,0.01182335,0.23005141,0.24601424,0.00196023,0.01182335,0.22952894,0.24540465,0.0016,0.0061
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C#N,0.28262886,0.29469567,0.00621002,0.00192439,0.26764191,0.27394253,0.00774835,0.00445794,0.26764191,0.27394253,0.00774835,0.00445794,0.27682532,0.2789972,0.0024,0.0049
+[H]Oc1nc(C([H])([H])[H])oc1[H],0.21460395,0.25026088,0.13287042,7.235e-05,0.21275182,0.25162764,0.13730111,0.00378798,0.21275182,0.25162764,0.13730111,0.00378798,0.21365323,0.24397142,0.152,0.0
+[H]OC1([H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.25748288,0.30326274,0.00325024,0.00287907,0.27184469,0.31575586,0.00073108,0.00137665,0.27184469,0.31575586,0.00073108,0.00137665,0.25971116,0.30423297,0.0027,0.001
+[H]c1c([H])c(C(=O)C([H])([H])[H])n([H])c1[H],0.15839541,0.1852371,0.00021059,0.3110967,0.15280296,0.18612247,0.00018914,0.31261736,0.15280296,0.18612247,0.00018914,0.31261736,0.15795595,0.18437872,0.0002,0.3338
+[H]OC([H])([H])C1([H])C2([H])OC([H])(C([H])([H])[H])C21[H],0.25464278,0.26156553,0.00879921,0.015511,0.26945565,0.27737126,0.00498224,0.02136435,0.26945565,0.27737126,0.00498224,0.02136435,0.25981038,0.26891319,0.0079,0.0058
+[H]OC1([H])C([H])=C([H])C(O[H])(C([H])([H])[H])C1([H])[H],0.24011214,0.2474544,0.0356586,0.01348561,0.22467849,0.2311457,0.02395385,0.00524635,0.22467849,0.2311457,0.02395385,0.00524635,0.23780488,0.24830784,0.0669,0.0061
+[H]N=C(N([H])C([H])=O)C1([H])N([H])C1([H])[H],0.18279312,0.21266926,0.00048818,0.00532717,0.17134726,0.20021439,0.00031166,0.00421339,0.17134726,0.20021439,0.00031166,0.00421339,0.17671281,0.20669658,0.0004,0.0033
+[H]C#CC([H])([H])C12OC([H])([H])C1([H])C2([H])[H],0.25877804,0.26907225,0.01253052,0.00076957,0.24901195,0.25472342,0.00091273,0.00885409,0.24901195,0.25472342,0.00091273,0.00885409,0.24211558,0.25257444,0.0002,0.0027
+[H]C([H])([H])C([H])(N1C([H])([H])C1([H])C#N)C([H])([H])[H],0.24315799,0.2511782,0.06641503,0.02114656,0.22645936,0.23898063,0.03949675,0.02456213,0.22645936,0.23898063,0.03949675,0.02456213,0.23699272,0.24930007,0.0448,0.0283
+[H]OC([H])(C([H])=O)C(O[H])(C([H])([H])[H])C([H])([H])[H],0.16897624,0.24261226,0.00011642,0.04341276,0.16424553,0.21063193,7.783e-05,0.0289239,0.16424553,0.21063193,7.783e-05,0.0289239,0.1646921,0.23302012,0.0001,0.0366
+[H]N=C1OC([H])([H])C([H])=C([H])C1([H])O[H],0.25575335,0.25609352,0.04704317,0.00593313,0.2282497,0.23682642,0.00888266,0.02329837,0.2282497,0.23682642,0.00888266,0.02329837,0.24949117,0.25230249,0.0731,0.0039
+[H]N=C1OC([H])(C([H])([H])[H])C([H])(O[H])C1([H])[H],0.24906167,0.27006644,0.00822819,0.00476788,0.24034494,0.27952164,0.00793208,0.01373195,0.24034494,0.27952164,0.00793208,0.01373195,0.24207516,0.26900139,0.0062,0.0029
+[H]C([H])([H])C1([H])C([H])([H])OC12C([H])([H])OC2([H])[H],0.25376065,0.25851788,0.00018735,0.00108179,0.26993468,0.27390111,0.00068544,0.00437725,0.26993468,0.27390111,0.00068544,0.00437725,0.26090919,0.26749834,0.0001,0.0016
+[H]OC12C3([H])N4C3([H])C([H])([H])C1([H])C42[H],0.23929647,0.25494858,0.01345292,0.00343819,0.25955351,0.26202609,0.01099646,0.0061084,0.25955351,0.26202609,0.01099646,0.0061084,0.24543037,0.25829631,0.0107,0.0025
+[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])OC21[H],0.26260949,0.2773421,0.00095255,0.02105647,0.27686168,0.28712448,0.00246051,0.01850251,0.27686168,0.28712448,0.00246051,0.01850251,0.27149667,0.28654184,0.0005,0.014
+[H]C(=O)C1(C([H])=O)C([H])([H])OC1([H])[H],0.15142164,0.16348431,0.00266938,0.00099457,0.14615091,0.15837166,0.00296065,0.00102634,0.14615091,0.15837166,0.00296065,0.00102634,0.14766614,0.15870931,0.0015,0.0005
+[H]OC1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12C([H])([H])[H],0.2536468,0.27536379,0.00198698,0.01829898,0.2660054,0.28325396,0.00245364,0.01449431,0.2660054,0.28325396,0.00245364,0.01449431,0.25486392,0.27534432,0.0009,0.0116
+[H]c1nc([H])c(=O)oc1F,0.15467167,0.15785942,0.00093977,0.16797987,0.14346973,0.16276788,0.00067789,0.15765339,0.14346973,0.16276788,0.00067789,0.15765339,0.1512786,0.15915765,0.0011,0.1587
+[H]c1nonc1N([H])C([H])([H])[H],0.19096239,0.22746718,0.07215933,1.204e-05,0.18980363,0.21796152,0.05904328,0.00023296,0.18980363,0.21796152,0.05904328,0.00023296,0.19581143,0.22130076,0.079,0.0003
+[H]n1nc(C([H])([H])[H])nc1C([H])([H])C([H])([H])[H],0.24169523,0.25137851,0.00513197,0.06867687,0.23447244,0.25692871,0.0047342,0.13717874,0.23447244,0.25692871,0.0047342,0.13717874,0.2436517,0.25554011,0.0046,0.1494
+[H]C(=O)C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.16857591,0.26525924,0.00014867,0.16795354,0.16375029,0.2544025,9.324e-05,0.14737275,0.16375029,0.2544025,9.324e-05,0.14737275,0.16395344,0.25878507,0.0001,0.1738
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C([H])([H])C1=O,0.15072068,0.16706036,0.00187757,4.1e-07,0.14832273,0.16373736,0.00174705,1.539e-05,0.14832273,0.16373736,0.00174705,1.539e-05,0.15146969,0.16386524,0.0008,0.0
+[H]C1=C([H])C2([H])N([H])C(=O)C1([H])C2([H])[H],0.18632953,0.20860699,0.0153644,0.02422444,0.17916145,0.20405088,0.01327772,0.01498838,0.17916145,0.20405088,0.01327772,0.01498838,0.18719739,0.21302849,0.0135,0.0138
+[H]N=c1oc([H])nc([H])c1F,0.18169157,0.23418055,0.13100064,0.2047234,0.16998873,0.18535297,0.10627014,5.95e-06,0.16998873,0.18535297,0.10627014,5.95e-06,0.172799,0.19541454,0.1332,0.0002
+[H]c1c([H])n([H])nc(N([H])[H])c1=O,0.15599507,0.17364455,0.00029245,0.17969433,0.15327167,0.1749262,0.00015861,0.1161809,0.15327167,0.1749262,0.00015861,0.1161809,0.16062028,0.17714277,0.0002,0.1679
+[H]C([H])([H])N1C2([H])C([H])([H])C(=O)C([H])([H])C12[H],0.1618614,0.20846979,1.701e-05,0.00201301,0.15856189,0.18439077,2.469e-05,0.00206809,0.15856189,0.18439077,2.469e-05,0.00206809,0.1591503,0.21174226,0.0,0.0025
+[H]C(=O)C([H])(C#N)OC([H])([H])[H],0.16191459,0.25476869,0.00038914,0.00432289,0.15518561,0.21732116,0.00060882,0.00256443,0.15518561,0.21732116,0.00060882,0.00256443,0.15578407,0.24202371,0.0004,0.0023
+[H]C(=O)C(=O)C([H])([H])C1([H])C([H])([H])C1([H])[H],0.10666289,0.1692646,0.00058099,0.00099674,0.09542788,0.15804786,0.00041789,0.00186712,0.09542788,0.15804786,0.00041789,0.00186712,0.1021227,0.16328093,0.0005,0.0009
+[H]n1nnc(C([H])([H])[H])c1C([H])([H])C([H])([H])[H],0.22063969,0.22986234,0.00899941,0.10154164,0.20894325,0.23569923,0.00960249,0.15201587,0.20894325,0.23569923,0.00960249,0.15201587,0.21381492,0.22980088,0.0094,0.1613
+[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C12[H],0.27513202,0.29728175,0.04830411,0.05410505,0.28582454,0.31072181,0.03548664,0.0202092,0.28582454,0.31072181,0.03548664,0.0202092,0.28380402,0.30303861,0.0399,0.0064
+[H]C([H])([H])C#CC([H])(OC([H])([H])[H])C([H])([H])[H],0.26108021,0.27083811,0.00212931,0.01746715,0.23564553,0.25098517,0.00058599,0.00272187,0.23564553,0.25098517,0.00058599,0.00272187,0.23365221,0.24804692,0.0003,0.0023
+[H]OC([H])([H])C1([H])C2([H])OC1([H])C2([H])C([H])([H])[H],0.25516712,0.26443568,0.00697291,0.00136288,0.27301446,0.27843613,0.00378761,0.00098041,0.27301446,0.27843613,0.00378761,0.00098041,0.26287527,0.27027291,0.0007,0.0024
+[H]C1([H])OC([H])(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])[H])O1,0.27845128,0.29100813,0.03714197,0.03701085,0.2898994,0.30544218,0.04011915,0.03243378,0.2898994,0.30544218,0.04011915,0.03243378,0.28644262,0.29893004,0.0417,0.0298
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])=O)C([H])([H])[H],0.16204864,0.26875954,0.00011497,0.02535876,0.1576224,0.2415288,7.438e-05,0.0126107,0.1576224,0.2415288,7.438e-05,0.0126107,0.15721729,0.26741749,0.0001,0.0236
+[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])OC1([H])[H],0.24952499,0.26329557,0.01011279,0.00045876,0.23872237,0.25870802,0.00887043,0.33514273,0.23872237,0.25870802,0.00887043,0.33514273,0.25365854,0.2543972,0.0714,0.0519
+[H]N=C([H])OC1(C([H])([H])[H])C([H])([H])C1([H])O[H],0.23665565,0.27113916,0.00270364,0.12145241,0.22791782,0.26546226,0.00185331,0.09523919,0.22791782,0.26546226,0.00185331,0.09523919,0.22892625,0.26936888,0.0017,0.0725
+[H]OC1([H])C2([H])OC1([H])C2=O,0.17493483,0.24416483,2.64e-06,0.00244829,0.16902667,0.209705,2.4e-07,0.00440775,0.16902667,0.209705,2.4e-07,0.00440775,0.16926004,0.21956619,0.0,0.0054
+[H]C([H])([H])C1=NC([H])([H])C([H])(C([H])([H])[H])C([H])([H])O1,0.22825877,0.26422185,0.00567154,0.08192597,0.21837562,0.26542934,0.00560372,0.11339363,0.21837562,0.26542934,0.00560372,0.11339363,0.22227829,0.26287527,0.0049,0.1034
+[H]C(=O)OC([H])([H])C([H])([H])C([H])=O,0.16023693,0.21894849,0.00022334,0.00114745,0.15450137,0.21320461,0.00016747,0.00127242,0.15450137,0.21320461,0.00016747,0.00127242,0.15486901,0.21093745,0.0001,0.0012
+[H]Oc1c([H])nn([H])c1C([H])([H])O[H],0.21576898,0.22136702,0.10587643,0.00804423,0.21941226,0.23117869,0.13913323,0.00289282,0.21941226,0.23117869,0.13913323,0.00289282,0.21489168,0.21817339,0.0321,0.118
+[H]c1nn(C([H])([H])[H])c(=O)n1[H],0.22376953,0.23988547,0.10859777,0.00180989,0.22382526,0.24328289,0.11251046,0.00363546,0.22382526,0.24328289,0.11251046,0.00363546,0.22513739,0.24282852,0.1238,0.0015
+[H]OC1([H])C2([H])C(=O)N(C([H])([H])[H])C12[H],0.20663859,0.2266547,0.01839717,0.03574615,0.2030922,0.22712654,0.00759075,0.01756341,0.2030922,0.22712654,0.00759075,0.01756341,0.20460187,0.23002138,0.0077,0.0226
+[H]c1c(N([H])[H])nn(C([H])([H])C([H])([H])[H])c1[H],0.21230852,0.22434669,0.1261765,0.01556513,0.21347349,0.23929831,0.14134046,0.02633601,0.21347349,0.23929831,0.14134046,0.02633601,0.2152555,0.22264211,0.1538,0.0118
+[H]N([H])C(C#N)(C#N)C#N,0.25639947,0.28833441,0.03149768,0.00105551,0.22570721,0.24791784,0.01852231,0.00023933,0.22570721,0.24791784,0.01852231,0.00023933,0.24242427,0.26268418,0.0245,0.0004
+[H]C([H])([H])C(=O)C([H])([H])C([H])([H])C#N,0.17206888,0.2611038,4.302e-05,0.03232918,0.16704647,0.27871486,4.23e-05,0.06241669,0.16704647,0.27871486,4.23e-05,0.06241669,0.16771657,0.2725771,0.0,0.0325
+[H]OC([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.26856215,0.2910094,0.00092167,0.05595706,0.28106536,0.30820341,0.00060125,0.01181166,0.28106536,0.30820341,0.00060125,0.01181166,0.26497734,0.30609248,0.0003,0.0386
+[H]N=C([H])OC1([H])OC([H])=NC1([H])[H],0.23585676,0.24879819,0.00254461,0.00708148,0.22757895,0.24002026,0.00177953,0.00723116,0.22757895,0.24002026,0.00177953,0.00723116,0.22787522,0.24042879,0.0016,0.0053
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.27209248,0.305612,0.01981375,0.0259593,0.28147536,0.31498614,0.01871828,0.02986733,0.28147536,0.31498614,0.01871828,0.02986733,0.27831367,0.30979681,0.0177,0.0223
+[H]c1nn([H])c(=O)nc1C([H])([H])[H],0.13641519,0.15891282,0.00249155,0.0556261,0.1323444,0.162963,0.00233419,0.04689749,0.1323444,0.162963,0.00233419,0.04689749,0.14240364,0.16694116,0.003,0.0588
+[H]N=C1OC([H])([H])C([H])(O[H])C1([H])[H],0.25091864,0.27296253,0.00906985,0.01328355,0.24214762,0.27570144,0.00870721,0.03608298,0.24214762,0.27570144,0.00870721,0.03608298,0.24360393,0.27180536,0.0069,0.0105
+[H]C1([H])C(=O)C2(C([H])([H])[H])N1C([H])([H])C2([H])[H],0.1589256,0.18109112,0.00055249,0.00135841,0.15388598,0.16864958,0.00049226,0.00139176,0.15388598,0.16864958,0.00049226,0.00139176,0.15493516,0.18816022,0.0004,0.0017
+[H]C1([H])C(=O)C2([H])OC2([H])C1([H])[H],0.15650525,0.23594972,0.00013626,0.00558853,0.15028113,0.22438091,8.34e-05,0.00137747,0.15028113,0.22438091,8.34e-05,0.00137747,0.15317854,0.24009069,0.0001,0.0016
+[H]C#CC(C#N)(O[H])C([H])([H])N([H])[H],0.25770583,0.26662176,0.00605618,0.01618035,0.23145412,0.24865441,0.00100786,0.00439565,0.23145412,0.24865441,0.00100786,0.00439565,0.23214181,0.24625723,0.0004,0.0023
+[H]C1=C2C3([H])C([H])(C1([H])[H])C1([H])C2([H])C31[H],0.15724774,0.18830692,0.07173897,0.00094113,0.15035754,0.18581557,0.06681976,0.00080062,0.15035754,0.18581557,0.06681976,0.00080062,0.14632846,0.19160363,0.0691,0.0009
+[H]N=C1OC([H])([H])C([H])([H])OC1([H])C([H])([H])[H],0.23636484,0.24901244,0.01095416,0.04932819,0.2291165,0.24607475,0.01125986,0.02053342,0.2291165,0.24607475,0.01125986,0.02053342,0.23210139,0.25147931,0.0081,0.0456
+[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.29393448,0.30220853,0.02745092,0.00195965,0.30159927,0.31124263,0.01589944,0.00476906,0.30159927,0.31124263,0.01589944,0.00476906,0.30051761,0.307805,0.0272,0.0002
+[H]C([H])([H])N1C([H])([H])C1([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.25115132,0.26729922,0.02183874,0.03286407,0.2556339,0.27238595,0.01549355,0.02556495,0.2556339,0.27238595,0.01549355,0.02556495,0.25804274,0.27223165,0.0142,0.0283
+[H]C([H])([H])OC([H])([H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H],0.26904868,0.27439457,0.00684073,0.02766542,0.2810684,0.28685795,0.00483012,0.01912337,0.2810684,0.28685795,0.00483012,0.01912337,0.27797557,0.27889063,0.0084,0.0283
+[H]OC([H])(C([H])([H])OC([H])=O)C([H])([H])C([H])([H])[H],0.22087411,0.27039249,0.00184687,0.01152966,0.21448803,0.27464983,0.00226101,0.10791504,0.21448803,0.27464983,0.00226101,0.10791504,0.21306524,0.27135702,0.0018,0.0093
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.27113759,0.28798741,0.01946044,0.00646744,0.27994382,0.30277337,0.01455022,0.00442727,0.27994382,0.30277337,0.01455022,0.00442727,0.27182374,0.28961041,0.0146,0.0077
+[H]C([H])([H])N=c1onnn1C([H])([H])[H],0.18524175,0.21566731,0.06998171,0.00211467,0.18178222,0.1985897,0.05441256,0.00139129,0.18178222,0.1985897,0.05441256,0.00139129,0.19238639,0.21991531,0.0751,0.0035
+[H]c1nc([H])n([H])c1C(=O)C([H])([H])[H],0.15594449,0.20031916,0.00021356,0.35319191,0.14957623,0.19558871,0.00018788,0.31154452,0.14957623,0.19558871,0.00018788,0.31154452,0.15604131,0.19435248,0.0002,0.3327
+[H]OC1([H])C([H])([H])C1([H])C(=O)C#N,0.15621061,0.18096351,0.01160689,0.09395976,0.14967238,0.16208832,0.01819379,0.0384061,0.14967238,0.16208832,0.01819379,0.0384061,0.15446476,0.17877077,0.0085,0.0712
+[H]c1c([H])n([H])c(=[N+]([H])[H])[c-]([H])c1=O,0.15928142,0.17858237,5.933e-05,0.00017464,0.15426926,0.18266133,5.313e-05,0.00013189,0.15426926,0.18266133,5.313e-05,0.00013189,0.16430256,0.19445906,0.0001,0.0263
+[H]c1nc(C([H])([H])[H])c(C#N)n1[H],0.22560224,0.23682748,0.34228245,0.00013002,0.21270365,0.2137825,0.28682092,2.212e-05,0.21270365,0.2137825,0.28682092,2.212e-05,0.21038621,0.21617791,0.3176,0.0
+[H]OC1([H])C2([H])C3([H])C([H])([H])C3([H])C12[H],0.22856712,0.23544106,0.00832251,0.00179306,0.2364682,0.242833,0.00395508,0.00092055,0.2364682,0.242833,0.00395508,0.00092055,0.22946646,0.23573222,0.0059,0.0012
+[H]C1([H])OC2([H])C3([H])OC1([H])OC23[H],0.23444031,0.23829598,0.00148691,0.00066429,0.24525197,0.25014641,0.00238245,0.00128565,0.24525197,0.25014641,0.00238245,0.00128565,0.24143204,0.24679009,0.0009,0.0004
+[H]C1([H])OC2([H])C3([H])C([H])([H])C([H])([H])C1([H])C23[H],0.25417554,0.27931253,0.00488274,0.01170358,0.26423031,0.28872493,0.00652971,0.00778074,0.26423031,0.28872493,0.00652971,0.00778074,0.26524561,0.2861229,0.0066,0.0074
+[H]OC([H])([H])C1([H])C([H])([H])C2(N([H])C2([H])[H])C1([H])[H],0.25516195,0.26590731,0.01292136,0.0003479,0.26812106,0.27822975,0.00691298,0.00153058,0.26812106,0.27822975,0.00691298,0.00153058,0.25532329,0.26318029,0.0107,0.0001
+[H]Oc1c([H])nnn1C([H])([H])C([H])([H])[H],0.22944001,0.22995267,0.00889994,0.00628726,0.21589979,0.23523547,0.00975528,0.00836937,0.21589979,0.23523547,0.00975528,0.00836937,0.21855926,0.22185935,0.0091,0.001
+[H]C1=C(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=O,0.15189977,0.19970799,0.00057721,0.51348826,0.14601002,0.20263898,0.00024218,0.41590352,0.14601002,0.20263898,0.00024218,0.41590352,0.15485431,0.19982446,0.0004,0.4362
+[H]C1([H])C(=O)C2(C#N)N1C2([H])[H],0.1720988,0.22574852,0.00312439,0.07084508,0.16580078,0.21429251,0.00269193,0.02750335,0.16580078,0.21429251,0.00269193,0.02750335,0.16710653,0.22324848,0.002,0.0287
+[H]C(=O)N1C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.19513738,0.24485137,0.00644279,0.22232538,0.19096369,0.24849565,0.00365689,0.16472185,0.19096369,0.24849565,0.00365689,0.16472185,0.19094214,0.24861654,0.004,0.1855
+[H]C#CC1(C([H])([H])[H])C([H])([H])C([H])(O[H])C1([H])[H],0.26211856,0.26499309,0.00346118,0.00036629,0.24455277,0.25551168,6.329e-05,0.00932056,0.24455277,0.25551168,6.329e-05,0.00932056,0.23863174,0.24796975,0.0,0.0081
+[H]Oc1c(O[H])c(N([H])[H])n([H])c1[H],0.18671859,0.20438549,0.00332408,0.00209473,0.18961217,0.21194018,0.00661319,0.00488262,0.18961217,0.21194018,0.00661319,0.00488262,0.18173644,0.19983548,0.0038,0.0018
+[H]N=c1oc([H])c([H])c(=O)o1,0.19261668,0.20585907,2.124e-05,0.10168993,0.18208709,0.18886627,0.00013963,0.04237049,0.18208709,0.18886627,0.00013963,0.04237049,0.19147868,0.20132015,0.0,0.1048
+[H]OC12C([H])([H])OC1(C([H])([H])[H])C([H])([H])C2([H])[H],0.2440003,0.26027364,0.00805764,0.00850937,0.25812859,0.27438711,0.00191442,0.00330882,0.25812859,0.27438711,0.00191442,0.00330882,0.25179168,0.26635544,0.0052,0.007
+[H]C([H])([H])c1nnc(C([H])([H])[H])o1,0.2331447,0.26343649,0.0,0.28971275,0.22024744,0.25085015,0.0,0.28659022,0.22024744,0.25085015,0.0,0.28659022,0.23363751,0.24907958,0.0,0.2676
+[H]OC(C([H])=O)(C([H])=O)C([H])=O,0.15039593,0.1568726,0.00200601,0.00930474,0.14222647,0.14802098,0.00452376,0.0088286,0.14222647,0.14802098,0.00452376,0.0088286,0.14560083,0.15224878,0.0014,0.0049
+[H]OC1([H])C([H])([H])C2([H])C3([H])OC1([H])C32[H],0.24159408,0.26788905,0.00240815,0.00565438,0.25771094,0.28244008,0.00089087,0.00213015,0.25771094,0.28244008,0.00089087,0.00213015,0.25080312,0.27774405,0.0022,0.0041
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC([H])(C2([H])[H])C1([H])[H],0.25749723,0.27561909,0.00421832,0.00058237,0.27048536,0.2935776,0.00139141,0.001113,0.27048536,0.2935776,0.00139141,0.001113,0.27209568,0.28814044,0.0025,0.0003
+[H]C(=O)OC([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.17176561,0.21953329,9.088e-05,0.00200919,0.16676152,0.21166697,0.00010736,0.0025506,0.16676152,0.21166697,0.00010736,0.0025506,0.1675365,0.21185619,0.0001,0.002
+[H]C([H])([H])C1([H])C([H])([H])C2(OC([H])([H])C2([H])[H])C1([H])[H],0.25554623,0.26948534,0.00073714,0.01152788,0.26831513,0.28191054,0.00136313,0.01019882,0.26831513,0.28191054,0.00136313,0.01019882,0.265716,0.28144838,0.0006,0.0082
+[H]N1C2([H])C([H])([H])OC23C([H])([H])C([H])([H])C13[H],0.21398845,0.23876099,0.0048761,0.00497864,0.22781008,0.25455753,0.00093467,0.00709127,0.22781008,0.25455753,0.00093467,0.00709127,0.22266049,0.24606981,0.0037,0.0053
+[H]OC([H])(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.17103886,0.24006799,0.00048265,0.05046695,0.1665311,0.206545,0.00052194,0.03177335,0.1665311,0.206545,0.00052194,0.03177335,0.16644504,0.22988173,0.0003,0.041
+[H]C#CC([H])([H])OC([H])([H])C1([H])N([H])C1([H])[H],0.25585735,0.26528435,0.0057978,0.0142639,0.23490869,0.2546339,0.00145106,0.05380033,0.23490869,0.2546339,0.00145106,0.05380033,0.23035947,0.24934785,0.0004,0.0075
+[H]C#CC1([H])OC([H])([H])C([H])([H])OC1([H])[H],0.24974382,0.26946013,0.00712782,0.00473481,0.23025965,0.25068961,0.00568371,0.00368465,0.23025965,0.25068961,0.00568371,0.00368465,0.23133333,0.24850996,0.0011,0.0027
+[H]N([H])C1=NC([H])([H])C([H])(C#N)O1,0.23542514,0.26753731,0.00768691,0.0535221,0.21758904,0.24437284,0.00384879,0.0019668,0.21758904,0.24437284,0.00384879,0.0019668,0.23112386,0.25921872,0.0073,0.0213
+[H]OC([H])([H])C12N(C([H])([H])C1([H])[H])C2([H])C([H])([H])[H],0.25507129,0.25805237,0.00654186,0.01228343,0.26561948,0.27185197,0.00665669,0.01129821,0.26561948,0.27185197,0.00665669,0.01129821,0.26083936,0.26688463,0.0138,0.0035
+[H]C#CC([H])([H])C(=O)C([H])(O[H])C([H])([H])[H],0.17512789,0.23561893,0.00049082,0.02917143,0.16987601,0.20309368,0.00041899,0.01988466,0.16987601,0.20309368,0.00041899,0.01988466,0.17160465,0.22864328,0.0004,0.0228
+[H]C([H])([H])C1([H])N2C([H])([H])C3(OC3([H])[H])C21[H],0.25530763,0.26313259,0.03502008,0.00223524,0.26934703,0.27973578,0.06410337,0.00843152,0.26934703,0.27973578,0.06410337,0.00843152,0.2614935,0.27333413,0.0378,0.0005
+[H]N1C([H])([H])C1(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.17144594,0.22105106,0.00062681,0.08728614,0.16938164,0.20316918,0.00037623,0.06209585,0.16938164,0.20316918,0.00037623,0.06209585,0.16969736,0.22137794,0.0003,0.0762
+[H]c1c(N([H])[H])nc(OC([H])([H])[H])n1[H],0.2079469,0.21069105,0.0048778,0.00778782,0.21829628,0.21977721,0.00396429,0.04547121,0.21829628,0.21977721,0.00396429,0.04547121,0.20340752,0.2053883,0.0105,0.0038
+[H]C(=O)C([H])(C([H])=O)C([H])([H])C([H])([H])[H],0.15329646,0.16478378,0.00399375,0.00058522,0.14779369,0.15934188,0.00459031,0.00069692,0.14779369,0.15934188,0.00459031,0.00069692,0.14920961,0.15936712,0.0024,0.0004
+[H]Oc1c([H])nn([H])c1OC([H])([H])[H],0.21604045,0.22067585,0.00866686,0.10723002,0.22280799,0.22595251,0.03324585,0.10475816,0.22280799,0.22595251,0.03324585,0.10475816,0.21029066,0.22334403,0.002,0.1448
+[H]OC1([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])[H],0.2580935,0.29573951,0.00353968,0.00375824,0.26916432,0.29995724,0.00071648,0.00426875,0.26916432,0.29995724,0.00071648,0.00426875,0.26032487,0.3009292,0.0028,0.0045
+[H]C1([H])C(=O)C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.15763541,0.25847466,0.0,0.01730509,0.15398109,0.25612576,0.0,2e-08,0.15398109,0.25612576,0.0,2e-08,0.15582449,0.26861919,0.0,0.0152
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+[H]Oc1oc([H])c([H])c(=O)c1[H],0.15715739,0.1953351,1.648e-05,-5.9e-07,0.14940655,0.19478576,1.1e-07,0.00021429,0.14940655,0.19478576,1.1e-07,0.00021429,0.15906945,0.20763736,0.0,0.1208
+[H]c1oc(C(=O)N([H])[H])c([H])c1[H],0.1879432,0.21264834,3.073e-05,0.32931249,0.17686691,0.20571437,0.00022221,0.32551006,0.17686691,0.20571437,0.00022221,0.32551006,0.18694014,0.20116581,0.0,0.3235
+[H]C#CC1([H])C2([H])OC3([H])C1([H])C23[H],0.23968017,0.25877943,0.01057072,0.00062514,0.23569708,0.24234412,0.00714569,0.02139398,0.23569708,0.24234412,0.00714569,0.02139398,0.23294295,0.24272194,0.0006,0.0171
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1=O,0.14148213,0.23731315,0.00025142,0.21312646,0.13637244,0.22798139,0.00022515,0.24186872,0.13637244,0.22798139,0.00022515,0.24186872,0.14343629,0.22718065,0.0003,0.2669
+[H]C#CC1([H])N([H])C1([H])C([H])([H])C#N,0.25236522,0.26788581,0.0026997,0.00780234,0.23429598,0.2461183,0.00187276,0.04102811,0.23429598,0.2461183,0.00187276,0.04102811,0.23049544,0.24191346,0.002,0.0172
+[H]N(C([H])([H])[H])C1(C#N)C([H])([H])C1([H])[H],0.23689933,0.26089442,0.00631753,0.00257342,0.23085019,0.24526615,0.00598505,0.0229379,0.23085019,0.24526615,0.00598505,0.0229379,0.23500459,0.24875986,0.006,0.0011
+[H]C1([H])OC([H])([H])C2(C([H])([H])OC2([H])[H])C1([H])[H],0.25195189,0.26496534,0.00191533,0.01866476,0.26515737,0.27936683,0.00595051,0.02137275,0.26515737,0.27936683,0.00595051,0.02137275,0.25946861,0.27411689,0.0012,0.0204
+[H]Oc1nc([H])c(N([H])[H])c([H])c1[H],0.15798305,0.20188898,0.06904936,0.00383827,0.16202857,0.19650274,0.07124004,0.00400551,0.16202857,0.19650274,0.07124004,0.00400551,0.16242467,0.20383013,0.0758,0.004
+[H]c1nc(N([H])[H])c(=O)n([H])c1[H],0.16450183,0.16860143,0.23273183,0.0008198,0.16598685,0.16700603,0.00206674,0.19673556,0.16598685,0.16700603,0.00206674,0.19673556,0.16356022,0.17223674,0.2154,0.0008
+[H]C1([H])OC(=O)OC([H])([H])C1=O,0.1614534,0.25180095,0.00032471,0.00554006,0.15581258,0.22741331,0.00023722,0.00056325,0.15581258,0.22741331,0.00023722,0.00056325,0.15815807,0.24375828,0.0001,0.0021
+[H]C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])OC1([H])[H],0.2356287,0.26204517,0.09972553,0.01144396,0.22405321,0.26839224,0.10600417,0.02196883,0.22405321,0.26839224,0.10600417,0.02196883,0.23707357,0.26017787,0.1846,0.0064
+[H]C(=O)OC([H])([H])C#CC([H])([H])[H],0.21597573,0.25660978,0.00152396,1.881e-05,0.20940227,0.23007399,0.00183666,9.85e-06,0.20940227,0.23007399,0.00183666,9.85e-06,0.20826578,0.22758122,0.0015,0.0
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.25919525,0.2767648,0.0081462,0.00717251,0.26809846,0.28508243,0.0063452,0.00619378,0.26809846,0.28508243,0.0063452,0.00619378,0.26025137,0.28347327,0.0058,0.0046
+[H]C1=C([H])C([H])=C([H])C([H])=C([H])C([H])=C1[H],0.14576005,0.21467951,0.0,0.00553685,0.12473768,0.19367764,0.0,0.01030018,0.12473768,0.19367764,0.0,0.01030018,0.13278266,0.20807468,0.0,0.0097
+[H]N=C([H])N([H])C(=O)C1([H])N([H])C1([H])[H],0.19930806,0.22661277,0.00039958,0.00566443,0.19229076,0.21102058,5.74e-05,0.12362662,0.19229076,0.21102058,5.74e-05,0.12362662,0.1974872,0.22081567,0.0002,0.0025
+[H]N=C1OC([H])([H])C1([H])[H],0.25651629,0.27992054,0.01045335,0.15250756,0.24729548,0.28456645,0.01100397,0.10089071,0.24729548,0.28456645,0.01100397,0.10089071,0.2478154,0.28120951,0.0081,0.145
+[H]OC1(C([H])([H])[H])C2([H])OC([H])([H])OC21[H],0.25703518,0.27319659,0.00660336,0.00917621,0.26710861,0.28164556,0.00651362,0.01722658,0.26710861,0.28164556,0.00651362,0.01722658,0.25646252,0.27772935,0.0058,0.0109
+[H]N=C1OC2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.25252017,0.27364378,0.01075865,0.14972919,0.24394595,0.28047738,0.01103637,0.0915318,0.24394595,0.28047738,0.01103637,0.0915318,0.24542669,0.27909643,0.0085,0.1578
+[H]Oc1nn(C([H])([H])[H])c(=O)o1,0.23404214,0.24569782,0.00031101,0.1431509,0.24350218,0.24512252,0.00049419,0.11997874,0.24350218,0.24512252,0.00049419,0.11997874,0.23558523,0.24549652,0.0002,0.1245
+n1nc2onnn2n1,0.19336301,0.1971541,0.03284916,0.00533129,0.17329214,0.19028788,0.00419409,0.01805743,0.17329214,0.19028788,0.00419409,0.01805743,0.19677426,0.20296285,0.0093,0.0257
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.26560256,0.26759307,0.00446733,0.01658108,0.27784984,0.27989967,0.01321198,0.00313907,0.27784984,0.27989967,0.01321198,0.00313907,0.26428645,0.27583309,0.0004,0.0177
+[H]c1nnc([H])c(F)c1F,0.157353,0.20207391,0.00408743,3.854e-05,0.14348925,0.15555337,0.00406042,0.0,0.14348925,0.15555337,0.00406042,0.0,0.153976,0.1702192,0.0042,0.0
+[H]C#CC(=O)N1C([H])([H])C([H])([H])C1([H])[H],0.18616974,0.21472296,0.00016608,0.24069147,0.17549738,0.20859518,0.00035399,0.17028468,0.17549738,0.20859518,0.00035399,0.17028468,0.18238323,0.21630285,0.0001,0.2026
+[H]OC1([H])C([H])([H])C1([H])C#CC([H])([H])[H],0.25258819,0.26550642,0.00149764,0.02033065,0.22854696,0.24125402,0.00159678,0.0140889,0.22854696,0.24125402,0.00159678,0.0140889,0.2277025,0.2411748,0.0013,0.0193
+[H]C([H])([H])C12C([H])([H])C1(C([H])([H])[H])C1([H])OC12[H],0.27719952,0.28339932,0.00920302,0.02457981,0.28194851,0.29743672,0.00741058,0.01916461,0.28194851,0.29743672,0.00741058,0.01916461,0.28441405,0.28721803,0.0099,0.0215
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26416744,0.32324298,0.00061728,0.02278001,0.27796281,0.31093428,0.00054568,0.00853132,0.27796281,0.31093428,0.00054568,0.00853132,0.26208884,0.3189033,0.0002,0.0162
+[H]C#Cc1c(N([H])[H])nn([H])c1[H],0.19774936,0.22796149,0.12541431,0.06533605,0.19030023,0.20878896,0.12474151,8.97e-05,0.19030023,0.20878896,0.12474151,8.97e-05,0.19846106,0.20863695,0.1891,0.0004
+[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.2725456,0.284249,1e-08,0.00340147,0.25178213,0.26260976,0.0,0.00279376,0.25178213,0.26260976,0.0,0.00279376,0.24455941,0.25374307,0.0,0.0022
+[H]C1([H])OC1([H])C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.28038435,0.28521236,0.05838398,0.02815275,0.29315883,0.29633498,0.06180452,0.09875934,0.29315883,0.29633498,0.06180452,0.09875934,0.28180485,0.28488445,0.0561,0.0191
+[H]c1nonc1N([H])C([H])([H])C([H])([H])[H],0.19023645,0.22743887,0.0717126,1.784e-05,0.18947938,0.21792937,0.05924913,0.00024988,0.18947938,0.21792937,0.05924913,0.00024988,0.19562768,0.22138896,0.0799,0.0004
+[H]N1C2([H])C([H])([H])C([H])([H])C12C#N,0.27257744,0.27771733,0.03338431,0.00658344,0.25627026,0.25695399,0.01749454,0.00575756,0.25627026,0.25695399,0.01749454,0.00575756,0.25595905,0.2641321,0.0046,0.0645
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])OC21[H],0.26879591,0.2886126,0.01370917,0.01579689,0.28125876,0.2962482,0.00744755,0.0047967,0.28125876,0.2962482,0.00744755,0.0047967,0.27072861,0.29977895,0.0095,0.0117
+[H]C1=C([H])C2([H])C([H])=C([H])C([H])(C1([H])[H])C2([H])[H],0.226531,0.24505162,0.02891567,0.03268685,0.21094337,0.22524241,0.02521845,0.02168495,0.21094337,0.22524241,0.02521845,0.02168495,0.21585819,0.23747782,0.0281,0.0369
+[H]N=C1OC23C([H])([H])C([H])(C2([H])[H])C13[H],0.23527995,0.24146302,0.00184242,0.01170988,0.22845066,0.23675868,0.00533399,0.00998292,0.22845066,0.23675868,0.00533399,0.00998292,0.23121573,0.24171501,0.0042,0.0116
+[H]C1=C([H])C23C([H])([H])C([H])(C2([H])[H])C3([H])C1([H])[H],0.24653958,0.24943019,0.00053312,0.1620763,0.23828604,0.24076512,0.00413139,0.15216296,0.23828604,0.24076512,0.00413139,0.15216296,0.23648926,0.2462609,0.1627,0.0022
+[H]N(c1nc(C([H])([H])[H])nn1[H])C([H])([H])[H],0.22258254,0.24592618,0.00471554,0.20267913,0.22875891,0.24800496,0.00435741,0.18664012,0.22875891,0.24800496,0.00435741,0.18664012,0.22135221,0.24346796,0.0042,0.1152
+[H]N=C(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],0.19220921,0.23151388,0.00280947,0.00267733,0.18349637,0.22164994,0.0028499,0.00114244,0.18349637,0.22164994,0.0028499,0.00114244,0.18889521,0.22482502,0.0025,0.0017
+[H]C1([H])OC([H])([H])C(=O)C([H])(C([H])([H])[H])O1,0.15126636,0.24664592,0.00027973,0.00710467,0.14596974,0.22280769,0.00033013,0.0087335,0.14596974,0.22280769,0.00033013,0.0087335,0.14963958,0.2449416,0.0003,0.0095
+[H]OC([H])(C(=O)C([H])(O[H])C([H])([H])[H])C([H])([H])[H],0.18193967,0.24058718,0.00017227,0.02593238,0.17822512,0.20195415,2.736e-05,0.02793,0.17822512,0.20195415,2.736e-05,0.02793,0.17950208,0.22826108,0.0001,0.0315
+[H]OC1([H])C2([H])OC1([H])C2([H])C([H])=O,0.15236307,0.21499101,0.00059266,0.00841164,0.14809208,0.20118583,0.00029285,0.00693028,0.14809208,0.20118583,0.00029285,0.00693028,0.14934926,0.22865798,0.0003,0.0087
+[H]OC([H])([H])C1([H])N2C([H])([H])C([H])(C([H])([H])[H])C21[H],0.24529928,0.25976932,0.02567458,0.00619446,0.25859593,0.26808383,0.02057618,0.00754107,0.25859593,0.26808383,0.02057618,0.00754107,0.25236129,0.26572335,0.0204,0.0092
+[H]C1([H])OC2([H])C([H])([H])OC([H])([H])C2([H])C1([H])[H],0.26448772,0.27602559,0.00738002,0.00744167,0.27044432,0.28791111,0.00778992,0.00910353,0.27044432,0.28791111,0.00778992,0.00910353,0.27400297,0.2846419,0.0065,0.0077
+[H]c1oc(N([H])[H])nc1C#N,0.21505975,0.23786896,0.10801033,0.01032478,0.19905978,0.22574047,0.09204849,0.00116181,0.19905978,0.22574047,0.09204849,0.00116181,0.20402123,0.22823904,0.1148,0.0051
+[H]OC1([H])C([H])([H])C2(N([H])C2([H])C([H])([H])[H])C1([H])[H],0.25173191,0.26452195,0.00569498,0.0092186,0.26268193,0.27610443,0.00404566,0.01479111,0.26268193,0.27610443,0.00404566,0.01479111,0.25433473,0.26440772,0.0046,0.0082
+[H]N=C1OC(=O)N([H])C1([H])[H],0.24313705,0.26820722,0.00987531,0.00075097,0.2312446,0.25198418,0.00811213,0.05971127,0.2312446,0.25198418,0.00811213,0.05971127,0.23637534,0.25974056,0.0079,0.0003
+[H]C([H])([H])C1([H])N2C3([H])C([H])([H])C1([H])C([H])([H])C23[H],0.26205831,0.2909291,0.02122357,0.00294212,0.27560728,0.30626235,0.01500936,0.01189895,0.27560728,0.30626235,0.01500936,0.01189895,0.27479308,0.30039266,0.0162,0.0097
+[H]C#CC([H])(N([H])[H])C([H])(C#N)O[H],0.26338821,0.26966938,0.00639219,0.00973586,0.24213221,0.25487941,0.00161453,0.00470203,0.24213221,0.25487941,0.00161453,0.00470203,0.23809888,0.24976312,0.0004,0.002
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.30335031,0.31692764,0.00078836,0.00519301,0.3090692,0.32281789,0.00078769,0.00365268,0.3090692,0.32281789,0.00078769,0.00365268,0.30326646,0.31585678,0.001,0.004
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H],0.26612438,0.27137904,0.00046695,0.04218223,0.27849707,0.28528356,0.00115129,0.05790713,0.27849707,0.28528356,0.00115129,0.05790713,0.26282015,0.27624835,0.0001,0.0435
+[H]OC([H])(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26251368,0.31770883,0.00705103,0.02471145,0.27385519,0.31842783,0.00456324,0.02092696,0.27385519,0.31842783,0.00456324,0.02092696,0.26275768,0.31313365,0.0042,0.0205
+[H]C([H])([H])N1C2([H])C3([H])C(=O)C2([H])C13[H],0.17882158,0.22275207,1.03e-06,9e-07,0.17489928,0.21150759,1.156e-05,5.415e-05,0.17489928,0.21150759,1.156e-05,5.415e-05,0.17733754,0.23061672,0.0,0.0
+[H]OC12C([H])([H])C1([H])C([H])([H])C2([H])C#N,0.2763299,0.28275022,0.00222795,0.01039443,0.26526875,0.27464435,0.01355089,0.00437447,0.26526875,0.27464435,0.01355089,0.00437447,0.26897934,0.27681429,0.0044,0.0025
+[H]OC1(C([H])=O)C([H])([H])N2C([H])([H])C21[H],0.17034568,0.2170305,0.00012614,0.05427577,0.16596826,0.18688843,8.63e-05,0.0264746,0.16596826,0.18688843,8.63e-05,0.0264746,0.16611063,0.21524815,0.0001,0.0517
+[H]C(=O)C1([H])C2([H])OC([H])([H])C1([H])C2([H])[H],0.15631661,0.21840482,0.00013732,0.04601519,0.1523447,0.19590756,7.808e-05,0.0306617,0.1523447,0.19590756,7.808e-05,0.0306617,0.15280737,0.22271561,0.0002,0.0384
+[H]N([H])C(=O)N(C([H])([H])[H])C([H])([H])C#N,0.25126921,0.25339914,0.02258823,0.00141068,0.24611895,0.24985721,0.01353026,0.00409163,0.24611895,0.24985721,0.01353026,0.00409163,0.24976679,0.2532837,0.0016,0.0232
+[H]C(=O)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.21674895,0.25511062,0.00086381,0.00712381,0.21304427,0.26588978,0.00126356,0.00688823,0.21304427,0.26588978,0.00126356,0.00688823,0.21169081,0.25486025,0.0011,0.0039
+[H]OC1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C12[H],0.25735217,0.27730025,0.00531502,0.00975089,0.26252257,0.28173046,0.00282121,0.0043951,0.26252257,0.28173046,0.00282121,0.0043951,0.25956049,0.27977996,0.0037,0.005
+[H]OC([H])([H])C1([H])C([H])(C([H])=O)C1([H])C([H])([H])[H],0.16029934,0.25918553,4.95e-06,0.16018789,0.15410429,0.22305664,1.47e-06,0.00178723,0.15410429,0.22305664,1.47e-06,0.00178723,0.15592739,0.25117061,0.0,0.0397
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+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12C([H])([H])C2([H])C([H])([H])[H],0.28827271,0.28840267,0.00673085,0.01730658,0.29678617,0.29787519,0.01734512,0.01891292,0.29678617,0.29787519,0.01734512,0.01891292,0.28845648,0.28961776,0.014,0.0091
+[H]C([H])([H])OC1([H])C([H])([H])OC1([H])C#N,0.24576538,0.25817493,0.00349295,0.03313447,0.23652125,0.24364644,0.00165493,0.03105571,0.23652125,0.24364644,0.00165493,0.03105571,0.24628295,0.25118164,0.0044,0.0168
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+[H]OC12C([H])=C([H])C3([H])OC1([H])C32[H],0.18008514,0.21948883,0.03567855,0.04403066,0.18201824,0.21490502,0.02963889,0.04196619,0.18201824,0.21490502,0.02963889,0.04196619,0.19001239,0.21551274,0.0336,0.0485
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+[H]OC([H])([H])C1([H])N=C([H])OC1([H])[H],0.24875537,0.25276696,0.01375525,0.12376568,0.24139757,0.24429377,0.00744618,0.06897865,0.24139757,0.24429377,0.00744618,0.06897865,0.24153494,0.25020411,0.006,0.1235
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+[H]C([H])([H])C12OC([H])([H])C([H])(C1([H])[H])C2([H])[H],0.25808353,0.26789405,0.00312847,0.00049074,0.27489737,0.2883943,0.00043848,0.00035398,0.27489737,0.2883943,0.00043848,0.00035398,0.2710667,0.28254719,0.0011,0.0001
+[H]C#CC([H])(C#CC([H])([H])[H])O[H],0.25469456,0.26106411,0.00551573,0.0168231,0.22571146,0.23384031,0.00464028,0.01591734,0.22571146,0.23384031,0.00464028,0.01591734,0.22516312,0.23221531,0.0031,0.0041
+[H]C(=O)C(=O)C1([H])C([H])([H])C1([H])[H],0.10556781,0.15939076,0.00015998,9.155e-05,0.09710268,0.15300591,5.854e-05,7.671e-05,0.09710268,0.15300591,5.854e-05,7.671e-05,0.10172581,0.1555158,0.0001,0.0001
+[H]C1([H])OC2([H])C([H])([H])C2([H])C12OC2([H])[H],0.26379023,0.26935867,0.00303662,0.00402289,0.269646,0.27909694,0.01101595,0.00384568,0.269646,0.27909694,0.01101595,0.00384568,0.27342601,0.2738817,0.0027,0.0043
+[H]N([H])C(=O)C1([H])C([H])([H])C1([H])[H],0.21824484,0.26341268,0.00021472,0.01927963,0.21613961,0.27798293,0.00054646,0.01301066,0.21613961,0.27798293,0.00054646,0.01301066,0.2162661,0.27023249,0.0002,0.0098
+[H]C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])N1C([H])([H])C1([H])[H],0.25933015,0.27862821,0.05950094,0.01156247,0.26868139,0.28311931,0.05279446,0.02050396,0.26868139,0.28311931,0.05279446,0.02050396,0.26803855,0.28286691,0.0428,0.0212
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+[H]C1([H])C2([H])C3([H])OC4([H])C3([H])C1([H])C42[H],0.24788098,0.26140267,0.00049429,0.0034139,0.27320061,0.28231968,0.00096596,0.00580364,0.27320061,0.28231968,0.00096596,0.00580364,0.26499571,0.28090449,0.0006,0.0031
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+[H]N=c1c([H])c(C([H])([H])[H])c([H])nn1[H],0.14804469,0.17669596,0.03274827,0.00066508,0.14287964,0.16724767,0.03030552,0.00029531,0.14287964,0.16724767,0.03030552,0.00029531,0.14922064,0.18488218,0.0396,0.0014
+[H]C#CC(=O)N([H])C([H])([H])C([H])([H])O[H],0.19133722,0.23144441,0.00010091,0.24828182,0.18061305,0.2206088,0.00025772,0.00015621,0.18061305,0.2206088,0.00025772,0.00015621,0.18643668,0.21907008,0.0001,0.0
+[H]C#CC1=C([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.22323792,0.22922332,0.3718861,0.05171288,0.20094376,0.20577227,0.0474086,0.30539847,0.20094376,0.20577227,0.0474086,0.30539847,0.20176115,0.20573742,0.2749,0.0642
+[H]C([H])([H])C12OC([H])([H])C([H])([H])C1([H])C2([H])[H],0.25033405,0.26724009,0.0068793,0.00899059,0.26268538,0.27546129,0.00569147,0.00560517,0.26268538,0.27546129,0.00569147,0.00560517,0.25885122,0.27410587,0.0068,0.0071
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+[H]C#Cc1nc([H])no1,0.20873999,0.22433816,0.00489646,0.30176239,0.19170261,0.20614018,0.00288758,0.00960381,0.19170261,0.20614018,0.00288758,0.00960381,0.19848678,0.20471212,0.0014,0.2385
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+[H]c1oc(OC([H])([H])C([H])([H])[H])c([H])c1[H],0.22185349,0.2381818,0.21675018,0.00608245,0.22145773,0.25014584,0.21067167,0.00604548,0.22145773,0.25014584,0.21067167,0.00604548,0.21514525,0.23505604,0.2007,0.0059
+[H]c1onc([N+](=O)[O-])c1[H],0.14829329,0.16687043,1.76e-06,0.00046864,0.1421851,0.15843636,2.25e-06,9.883e-05,0.1421851,0.15843636,2.25e-06,9.883e-05,0.14516351,0.16131116,0.0,0.0003
+[H]OC([H])(C1=C([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.26233646,0.26798839,0.05731869,0.24021813,0.24941408,0.26342784,0.21640496,0.05556908,0.24941408,0.26342784,0.21640496,0.05556908,0.24914573,0.25673079,0.2724,0.0264
+[H]OC12C(=O)OC1([H])C2([H])C([H])([H])[H],0.21388701,0.22389243,0.00077095,0.00071891,0.20531601,0.21840898,0.00167755,0.00594317,0.20531601,0.21840898,0.00167755,0.00594317,0.20866634,0.22373724,0.001,0.0063
+[H]OC1([H])C2([H])C([H])(C([H])([H])[H])OC12C([H])([H])[H],0.24632915,0.2653562,0.00482613,0.0170148,0.25743891,0.27673822,0.0042265,0.01909175,0.25743891,0.27673822,0.0042265,0.01909175,0.25244214,0.27316509,0.0049,0.0055
+[H]OC([H])([H])C1(C#N)C([H])([H])C1([H])C([H])([H])[H],0.28214529,0.28837811,0.00260764,0.00404532,0.26196131,0.27200667,0.00213875,0.00418055,0.26196131,0.27200667,0.00213875,0.00418055,0.26110763,0.27659012,0.0018,0.0165
+[H]c1nc(C([H])([H])[H])c([H])c(=O)o1,0.1864752,0.1895065,6.132e-05,0.12657997,0.18059646,0.18234674,3.46e-06,0.00039958,0.18059646,0.18234674,3.46e-06,0.00039958,0.18729294,0.19138681,0.1319,0.0005
+[H]N1C(=O)N([H])C([H])([H])C1([H])[H],0.25283025,0.25840392,0.00257674,0.00067547,0.24876599,0.26912635,0.00139975,0.00074802,0.24876599,0.26912635,0.00139975,0.00074802,0.24745893,0.25792514,0.0016,0.0002
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.16153546,0.27561396,0.00017088,0.04161221,0.15560701,0.24541261,0.00024121,0.04090803,0.15560701,0.24541261,0.00024121,0.04090803,0.15655213,0.26462087,0.0001,0.0461
+[H]C1=C([H])C([H])([H])C2([H])OC2([H])C1=O,0.14103818,0.21281961,0.00078491,0.01651853,0.13267288,0.19720273,0.00045493,0.00777625,0.13267288,0.19720273,0.00045493,0.00777625,0.14084546,0.2150938,0.0006,0.1425
+[H]C1=C(C([H])([H])C([H])([H])[H])C2([H])OC2([H])C1([H])[H],0.22488205,0.24828782,0.01764231,0.13414067,0.22088322,0.23867913,0.01176313,0.14353878,0.22088322,0.23867913,0.01176313,0.14353878,0.23165305,0.23839287,0.1193,0.0523
+[H]C1=C([H])C2([H])C([H])([H])C1([H])C21OC1([H])[H],0.23880746,0.25001248,0.07046741,0.03457439,0.22955136,0.24234103,0.06262946,0.02235888,0.22955136,0.24234103,0.06262946,0.02235888,0.22515577,0.25878875,0.0755,0.029
+[H]OC12C([H])([H])N=C3N([H])C1([H])C32[H],0.13781683,0.150463,0.00264082,0.00350837,0.13020195,0.14080111,0.00244342,0.00592275,0.13020195,0.14080111,0.00244342,0.00592275,0.13318323,0.15138517,0.0054,0.0044
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C12OC2([H])[H],0.27992069,0.28353366,0.00094705,0.00290116,0.28236072,0.30099406,0.00055694,0.00160464,0.28236072,0.30099406,0.00055694,0.00160464,0.28568926,0.29637963,0.0008,0.0019
+[H]C1([H])C([H])(C#N)C2([H])OC12[H],0.27451596,0.28724864,0.03540465,0.02001199,0.26982218,0.2750935,0.03406952,0.00994773,0.26982218,0.2750935,0.03406952,0.00994773,0.27201483,0.27746843,0.0019,0.0375
+[H]C#CC12N(C1([H])[H])C1([H])C([H])([H])C12[H],0.21810172,0.23555395,0.03993868,0.00946082,0.20730671,0.22161103,0.03170272,0.02147026,0.20730671,0.22161103,0.03170272,0.02147026,0.20851935,0.22412679,0.0293,0.0233
+[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.21726407,0.25784744,0.00089314,0.03856847,0.21360543,0.26820703,0.00127594,0.05915028,0.21360543,0.26820703,0.00127594,0.05915028,0.21203993,0.25654704,0.0011,0.0115
+[H]OC([H])([H])C([H])([H])OC([H])([H])C1([H])N([H])C1([H])[H],0.26165152,0.2804175,0.01711864,0.01023179,0.26172998,0.2858707,0.0066594,0.01824272,0.26172998,0.2858707,0.0066594,0.01824272,0.25730775,0.27764115,0.0133,0.0081
+[H]C1([H])N(C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],0.25570482,0.28477166,0.06538404,0.08424959,0.26354615,0.2818782,0.04226955,0.0413489,0.26354615,0.2818782,0.04226955,0.0413489,0.26556532,0.28389589,0.048,0.006
+[H]Oc1c([H])c(C([H])([H])[H])n([H])c1N([H])[H],0.20077272,0.21636241,-1.6e-07,9.417e-05,0.21258076,0.21954818,4.574e-05,0.18802308,0.21258076,0.21954818,4.574e-05,0.18802308,0.19644352,0.21280799,0.0,0.0001
+[H]c1oc(C([H])([H])[H])c([H])c(=O)c1[H],0.21353569,0.21568439,0.2009773,0.09864043,0.14647369,0.1855275,3.54e-06,2.095e-05,0.14647369,0.1855275,3.54e-06,2.095e-05,0.15573629,0.20869942,0.0,0.0003
+[H]OC1(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.24341894,0.28263942,0.01005408,3.962e-05,0.25553583,0.27955139,0.00594613,0.00023783,0.25553583,0.27955139,0.00594613,0.00023783,0.245118,0.28387016,0.0067,0.0
+[H]N([H])C(=O)N1C([H])([H])C(=O)C1([H])[H],0.16770739,0.2122881,6.747e-05,0.00865727,0.16213795,0.19111104,7.61e-05,0.00264858,0.16213795,0.19111104,7.61e-05,0.00264858,0.16232545,0.21184516,0.0,0.0028
+[H]C1([H])OC2([H])C3([H])OC2([H])C3([H])O1,0.24356192,0.27232533,0.00326013,0.00822339,0.26020895,0.2859228,0.00029167,0.01800687,0.26020895,0.2859228,0.00029167,0.01800687,0.25524979,0.28104782,0.0007,0.0091
+[H]OC1([H])C([H])([H])C2(C#N)OC12[H],0.25135835,0.26219452,0.06192606,0.00457776,0.23497607,0.2468668,0.02912542,0.01450433,0.23497607,0.2468668,0.02912542,0.01450433,0.24420662,0.25512852,0.0287,0.0353
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])[H],0.31279843,0.31385408,0.00249825,0.00758779,0.32397595,0.32534391,0.00656496,0.00732076,0.32397595,0.32534391,0.00656496,0.00732076,0.31380249,0.31432433,0.0048,0.0074
+[H]C1=C(C#N)C([H])([H])C2([H])C([H])([H])C12[H],0.21473522,0.24679981,0.29001218,0.01916505,0.20092804,0.2276326,0.26292404,0.01518982,0.20092804,0.2276326,0.26292404,0.01518982,0.20139365,0.23757336,0.2734,0.0055
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26502742,0.27563217,0.01112261,0.19081604,0.2557787,0.26672329,0.02268932,0.19874784,0.2557787,0.26672329,0.02268932,0.19874784,0.25824853,0.26668618,0.2105,0.0147
+[H]C#Cc1nn([H])c(N([H])[H])c1[H],0.21557779,0.21926845,0.05486521,0.00535636,0.20687971,0.21841876,0.03980939,0.18312954,0.20687971,0.21841876,0.03980939,0.18312954,0.20972473,0.21453521,0.0623,0.0591
+[H]C#CC1([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.26092006,0.27226991,8.783e-05,0.01585055,0.24078965,0.25199879,0.00013584,0.0100967,0.24078965,0.25199879,0.00013584,0.0100967,0.23508176,0.24481298,0.0001,0.0072
+[H]C([H])([H])N1C2([H])C(=O)C1([H])C2([H])C([H])([H])[H],0.18959039,0.21531085,3.7e-07,0.0894156,0.18310678,0.21850688,6.71e-06,0.0412152,0.18310678,0.21850688,6.71e-06,0.0412152,0.18162619,0.22636849,0.0,0.0425
+[H]N1C([H])([H])C1([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.2648862,0.27059918,0.01044486,0.04738687,0.26968706,0.28320665,0.00964505,0.05661356,0.26968706,0.28320665,0.00964505,0.05661356,0.26315457,0.27633288,0.0097,0.0474
+[H]C#CC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.24952386,0.26598285,0.00034308,0.03058117,0.23108924,0.24601938,0.00026844,0.01953182,0.23108924,0.24601938,0.00026844,0.01953182,0.22605245,0.24024871,0.0002,0.0183
+[H]OC1([H])C2([H])C([H])([H])C(=O)C12C([H])([H])[H],0.17310272,0.24724313,0.00038707,0.05905308,0.16814942,0.23174452,0.00053263,0.02418453,0.16814942,0.23174452,0.00053263,0.02418453,0.168797,0.24153127,0.0005,0.0488
+[H]C#CC([H])(OC([H])([H])C([H])([H])[H])C([H])=O,0.16202852,0.24655883,0.00172085,0.00311253,0.15410177,0.21130581,0.00316191,0.00231839,0.15410177,0.21130581,0.00316191,0.00231839,0.15583184,0.22439873,0.0019,0.0017
+[H]c1nnoc(=NC([H])([H])[H])c1[H],0.1370966,0.14119091,0.00126856,0.01516093,0.12351704,0.13169681,0.00086417,0.03205875,0.12351704,0.13169681,0.00086417,0.03205875,0.14060659,0.14517086,0.0024,0.0493
+[H]C(=NC([H])([H])C([H])([H])OC([H])([H])[H])OC([H])([H])[H],0.22419887,0.25654511,0.00079164,0.38862616,0.21521154,0.24342965,0.00102936,0.21204634,0.21521154,0.24342965,0.00102936,0.21204634,0.21540617,0.25172553,0.0006,0.3582
+[H]C1=C(C([H])([H])[H])C([H])([H])C(=O)N1[H],0.19741485,0.20181015,0.16956401,0.00053022,0.19480012,0.1963271,0.15155788,0.00074099,0.19480012,0.1963271,0.15155788,0.00074099,0.19397764,0.20080934,0.1483,0.0005
+[H]N=C1OC([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.22895938,0.24055155,0.02485804,0.00856039,0.22209439,0.22413047,0.00186729,0.01719107,0.22209439,0.22413047,0.00186729,0.01719107,0.2262068,0.24411107,0.0137,0.0032
+[H]OC1([H])C([H])([H])N2C([H])([H])C21C([H])([H])[H],0.24264675,0.27173208,0.02524147,0.00662104,0.25320651,0.28325404,0.01838567,0.00375825,0.25320651,0.28325404,0.01838567,0.00375825,0.24774925,0.27638433,0.0164,0.0029
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])C(=O)N([H])[H],0.21218298,0.26217529,0.00084704,0.02157123,0.21064241,0.23499754,0.00163138,0.00793614,0.21064241,0.23499754,0.00163138,0.00793614,0.21111752,0.25606195,0.0008,0.0154
+[H]C#CC1(C#N)C([H])([H])N([H])C1([H])[H],0.2363211,0.24546703,0.00216732,5.04e-05,0.22051728,0.22727804,4.444e-05,0.00616238,0.22051728,0.22727804,4.444e-05,0.00616238,0.23500826,0.23537943,0.0008,0.0004
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C#N,0.3164408,0.32879468,1.9e-06,0.0145356,0.28715599,0.30129994,2.956e-05,0.01420261,0.28715599,0.30129994,2.956e-05,0.01420261,0.28224217,0.29431432,0.0,0.0082
+[H]OC1([H])C2([H])N(C2([H])[H])C2([H])C([H])([H])C12[H],0.2373814,0.25995889,0.01018709,0.01009005,0.24515256,0.26889496,0.00670238,0.00656351,0.24515256,0.26889496,0.00670238,0.00656351,0.24549284,0.26856039,0.0087,0.0061
+[H]C#CC([H])([H])OC([H])=NC([H])([H])C([H])([H])[H],0.22130285,0.25971261,0.0012054,-0.00011831,0.2117904,0.23645615,0.00100048,0.00034165,0.2117904,0.23645615,0.00100048,0.00034165,0.21305789,0.23094746,0.0008,0.0002
+[H]c1oc(C([H])([H])C([H])([H])[H])c([H])c1N([H])[H],0.21022244,0.21226086,0.0406192,0.05074181,0.20689494,0.22299745,0.09508123,0.01066126,0.20689494,0.22299745,0.09508123,0.01066126,0.20576315,0.20775864,0.0052,0.118
+[H]OC([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16107655,0.2684774,0.00018751,0.00040136,0.15750588,0.2476222,0.00016896,0.00032617,0.15750588,0.2476222,0.00016896,0.00032617,0.15865051,0.26576745,0.0001,0.0001
+[H]C(=O)C1(C([H])=O)OC1([H])C([H])([H])[H],0.14825502,0.15914115,0.00071653,0.00044866,0.14062355,0.15294528,0.00102896,0.00040266,0.14062355,0.15294528,0.00102896,0.00040266,0.14431093,0.15449416,0.0004,0.0003
+[H]N(c1nn([H])c(=O)n1[H])C([H])([H])[H],0.21309323,0.23464387,0.00733981,0.07875235,0.2238378,0.24094651,0.02543837,0.09777817,0.2238378,0.24094651,0.02543837,0.09777817,0.21587656,0.23484656,0.0085,0.0502
+[H]N(C([H])([H])[H])C([H])(C#N)C([H])([H])C#N,0.24552944,0.27035261,0.00372402,0.02243747,0.22215067,0.23800938,0.00409969,0.00848655,0.22215067,0.23800938,0.00409969,0.00848655,0.23871259,0.25722323,0.0022,0.0145
+[H]N1C([H])([H])C([H])([H])C([H])(N([H])[H])C1([H])C#N,0.22470042,0.24651423,0.00047586,0.01033322,0.22565625,0.22927804,0.00118809,0.00174659,0.22565625,0.22927804,0.00118809,0.00174659,0.22553428,0.24245,0.0004,0.0053
+[H]C#CC([H])(OC([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.2631587,0.27034062,0.00065768,0.00868839,0.24071217,0.25609968,0.00104267,0.0028835,0.24071217,0.25609968,0.00104267,0.0028835,0.23479144,0.24858346,0.0006,0.0015
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.32792023,0.33608966,0.00137326,6.591e-05,0.33164086,0.33636347,0.00061363,0.00126005,0.33164086,0.33636347,0.00061363,0.00126005,0.32560637,0.33010449,0.0006,0.0006
+[H]OC([H])([H])C(C#N)(OC([H])([H])[H])C([H])([H])[H],0.28005741,0.28423402,0.00209817,0.00207627,0.2581376,0.26397394,0.00134497,0.0013107,0.2581376,0.26397394,0.00134497,0.0013107,0.26951588,0.27640638,0.0007,0.0009
+[H]C#Cc1oc([H])c([H])c1C([H])([H])[H],0.20851012,0.21963487,0.40261219,8.48e-06,0.19354688,0.19830056,0.35320244,5.877e-05,0.19354688,0.19830056,0.35320244,5.877e-05,0.18993889,0.19773342,0.3445,0.0
+[H]C([H])(C#N)C#CC([H])([H])OC([H])([H])[H],0.256106,0.27052017,0.00304848,0.01520303,0.23137577,0.24870731,0.00044381,0.00079205,0.23137577,0.24870731,0.00044381,0.00079205,0.23096951,0.24748466,0.0,0.0018
+[H]C(=O)C([H])([H])C1([H])C(=O)N([H])C1([H])[H],0.15961136,0.22369208,0.00016821,0.00076775,0.1541188,0.215811,0.00012645,0.00119745,0.1541188,0.215811,0.00012645,0.00119745,0.15451621,0.21765155,0.0001,0.0008
+[H]C1([H])OC2([H])C(=O)C1([H])OC2([H])[H],0.14830197,0.21207131,9.37e-06,0.00187187,0.14061993,0.19311277,0.00014936,0.00104226,0.14061993,0.19311277,0.00014936,0.00104226,0.14496874,0.21420079,0.0002,0.0006
+[H]OC1(C(=O)C([H])([H])[H])C([H])([H])OC1([H])[H],0.1600826,0.23063551,8.512e-05,0.00607971,0.15495427,0.20018379,0.0001129,0.00617899,0.15495427,0.20018379,0.0001129,0.00617899,0.15730549,0.23166775,0.0001,0.0063
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C1([H])OC1([H])[H],0.28680961,0.29702513,0.02959001,0.00357987,0.3008886,0.30662967,0.01112842,0.00166754,0.3008886,0.30662967,0.01112842,0.00166754,0.29717709,0.30886338,0.0108,0.0106
+[H]C(=O)N([H])C(=NC([H])([H])C([H])([H])[H])C([H])([H])[H],0.19845028,0.21270909,0.00011328,0.00290451,0.1887034,0.20126136,2.498e-05,0.0024403,0.1887034,0.20126136,2.498e-05,0.0024403,0.19390047,0.20607184,0.0002,0.0023
+[H]c1nn([H])nc1[N+](=O)[O-],0.14902443,0.16846412,4.09e-06,0.00035399,0.14343019,0.16059619,3.56e-06,5.718e-05,0.14343019,0.16059619,3.56e-06,5.718e-05,0.1468209,0.16356022,0.0,0.0003
+[H]C([H])([H])C#CC(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26479004,0.27214825,0.00029851,0.0003173,0.23941266,0.25410191,2.9e-07,0.00074964,0.23941266,0.25410191,2.9e-07,0.00074964,0.23757704,0.25086559,0.0,0.0012
+[H]C1=C([H])N2C([H])([H])C2([H])C([H])([H])C1=O,0.13935908,0.17591428,0.00261227,0.18368686,0.13413854,0.17294832,0.00161842,0.14857448,0.13413854,0.17294832,0.00161842,0.14857448,0.14184872,0.17723465,0.0021,0.1797
+[H]OC([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H],0.25515739,0.26610015,0.05040689,0.02449102,0.26041526,0.27806009,0.03149583,0.01614885,0.26041526,0.27806009,0.03149583,0.01614885,0.25982508,0.26907121,0.0241,0.0292
+[H]C#CC1([H])OC([H])([H])C1([H])C#N,0.2438419,0.25169034,0.00946092,0.00094489,0.22705846,0.23781685,0.00278924,0.00653567,0.22705846,0.23781685,0.00278924,0.00653567,0.22338445,0.23913521,0.0014,0.0072
+[H]C([H])([H])C([H])([H])C1([H])OC(=O)C1([H])[H],0.22733631,0.28824733,0.00060561,0.11991234,0.22016234,0.29443482,0.00106241,0.07034721,0.22016234,0.29443482,0.00106241,0.07034721,0.21969849,0.29585044,0.0006,0.0952
+[H]C#CC12OC([H])(C1=O)C2([H])[H],0.1879996,0.21074277,0.00069552,0.01441717,0.17934243,0.20561587,0.00052433,0.0014279,0.17934243,0.20561587,0.00052433,0.0014279,0.1796013,0.21013999,0.0003,0.0015
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C([H])(O[H])C([H])([H])[H],0.26713294,0.27086396,0.01218992,0.00026019,0.25004578,0.26061493,2.562e-05,0.00177893,0.25004578,0.26061493,2.562e-05,0.00177893,0.24292774,0.25203055,0.0,0.0023
+[H]OC(C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H],0.21131262,0.24962358,0.00124322,0.009631,0.20844905,0.25592781,0.00209039,0.00192309,0.20844905,0.25592781,0.00209039,0.00192309,0.20781744,0.26160742,0.0013,0.0058
+[H]c1nc(C(=O)C([H])([H])[H])c([H])n1[H],0.15429955,0.2121271,7.882e-05,0.19539289,0.1479448,0.20541873,5.283e-05,0.1760464,0.1479448,0.20541873,5.283e-05,0.1760464,0.1525979,0.20511636,0.0001,0.1883
+[H]C#CC12N(C([H])([H])[H])C([H])(C1([H])[H])C2([H])[H],0.22937523,0.23879205,0.00686289,0.01084011,0.20840729,0.22366615,0.00518894,0.00709805,0.20840729,0.22366615,0.00518894,0.00709805,0.22268621,0.23468119,0.0027,0.0049
+[H]OC([H])([H])c1onc([H])c1C([H])([H])[H],0.22829748,0.24589545,0.12007957,0.00500446,0.22564055,0.23506005,0.15455694,0.00540036,0.22564055,0.23506005,0.15455694,0.00540036,0.22192918,0.24080363,0.1602,0.0046
+[H]C(=O)c1nn([H])c(=O)n1[H],0.14487152,0.17108858,0.00013925,0.17793627,0.13600509,0.16166807,6.512e-05,0.14280452,0.13600509,0.16166807,6.512e-05,0.14280452,0.13910722,0.16926739,0.0002,0.16
+[H]C([H])(C#N)OC1([H])C([H])([H])OC1([H])[H],0.25375381,0.26602874,0.0015459,0.00686073,0.24578439,0.25319636,0.00666026,0.00475698,0.24578439,0.25319636,0.00666026,0.00475698,0.25800599,0.26115173,0.0026,0.0022
+[H]N=C1OC([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.253101,0.27519623,0.00976648,0.1265953,0.24489607,0.28070116,0.01056339,0.08998183,0.24489607,0.28070116,0.01056339,0.08998183,0.24565087,0.27817769,0.0078,0.125
+[H]C1([H])C2([H])OC1([H])C1([H])OC2([H])C1([H])[H],0.20812754,0.24748126,0.00070709,0.0,0.23412775,0.26433388,0.00248134,0.0,0.23412775,0.26433388,0.00248134,0.0,0.22766575,0.26497366,0.0005,0.0
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26699574,0.30691791,0.01570828,0.00557166,0.2766194,0.30968377,0.00680079,0.00925019,0.2766194,0.30968377,0.00680079,0.00925019,0.27057793,0.31265224,0.0101,0.0066
+[H]C1([H])C(=O)N2C([H])([H])C2([H])C([H])([H])C1([H])[H],0.1904695,0.24315009,0.00336425,0.13024035,0.18751024,0.25010564,0.00228214,0.10509316,0.18751024,0.25010564,0.00228214,0.10509316,0.18875556,0.25018573,0.0023,0.1083
+[H]c1noc2onc([H])c12,0.21750682,0.23859776,0.18728139,0.00387467,0.22027799,0.22947415,0.16811601,0.01167306,0.22027799,0.22947415,0.16811601,0.01167306,0.21891573,0.23509646,0.202,0.0004
+[H]c1nc(=O)onc1C([H])([H])[H],0.12433075,0.16637242,0.00313536,0.04382519,0.11836983,0.15902626,0.00259953,0.00102349,0.11836983,0.15902626,0.00259953,0.00102349,0.12757528,0.17197214,0.0031,0.0478
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C([H])(O1)C2([H])[H],0.27119355,0.28251714,0.01175253,0.00392928,0.28182236,0.29130031,0.0033294,0.02129988,0.28182236,0.29130031,0.0033294,0.02129988,0.28153658,0.29121268,0.0081,0.028
+[H]OC([H])([H])C12OC1([H])C([H])(C([H])([H])[H])C2([H])[H],0.27776539,0.27995434,0.00393205,0.05303345,0.28612673,0.29038273,0.01590936,0.04158277,0.28612673,0.29038273,0.01590936,0.04158277,0.27777345,0.28660431,0.0033,0.0624
+[H]c1nc(OC([H])([H])[H])oc1C([H])([H])[H],0.24067048,0.25075594,0.34374604,0.00016243,0.23208026,0.26231863,0.33990323,0.00033126,0.23208026,0.26231863,0.33990323,0.00033126,0.22950689,0.24675335,0.3116,0.0002
+[H]C1=C([H])C2([H])N(C([H])([H])[H])C2([H])C1=O,0.1253648,0.16103792,0.000374,0.00380192,0.11749836,0.14970328,0.00047425,0.00334738,0.11749836,0.14970328,0.00047425,0.00334738,0.12869981,0.16250552,0.0003,0.0058
+[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.25833495,0.27229483,0.0256896,0.00838282,0.25589891,0.27122936,0.01282716,0.00394845,0.25589891,0.27122936,0.01282716,0.00394845,0.2588402,0.27179801,0.0181,0.0044
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])(C1([H])[H])C3([H])C2([H])[H],0.28758329,0.28761419,3.562e-05,3.4e-05,0.29768391,0.29772145,0.00061005,0.0006164,0.29768391,0.29772145,0.00061005,0.0006164,0.29179332,0.29181537,0.0005,0.0005
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C21C([H])([H])[H],0.25578364,0.27578229,0.01380624,0.01076561,0.26917017,0.28428767,0.00847041,0.00927543,0.26917017,0.28428767,0.00847041,0.00927543,0.26547713,0.28156231,0.0093,0.0069
+[H]C1([H])C(=O)C(=O)C([H])([H])C([H])([H])C1([H])[H],0.11517657,0.16705228,9.796e-05,6.407e-05,0.10648112,0.16049477,2.37e-06,0.00017832,0.10648112,0.16049477,2.37e-06,0.00017832,0.11248234,0.1633434,0.0,0.0
+[H]N=C1N(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],0.19442804,0.22850288,0.0004959,0.00261184,0.18677269,0.21790553,0.00060893,0.00208114,0.18677269,0.21790553,0.00060893,0.00208114,0.1932353,0.22326318,0.0005,0.0018
+[H]OC1([H])C(C([H])([H])[H])=C([H])C2([H])C([H])([H])C12[H],0.23546717,0.25234188,0.10891921,0.05447795,0.22570701,0.23821489,0.10841654,0.06193898,0.22570701,0.23821489,0.10841654,0.06193898,0.22583563,0.25123676,0.1509,0.0257
+[H]N1C2([H])C([H])([H])C1(C([H])([H])[H])C2([H])C#N,0.25577927,0.26104311,0.03707795,0.00032247,0.24336297,0.25571979,0.00011388,0.01424659,0.24336297,0.25571979,0.00011388,0.01424659,0.25849475,0.26053434,0.0176,0.0041
+[H]C(=O)C([H])([H])OC([H])([H])C#CC([H])([H])[H],0.16233209,0.25466894,4.36e-05,0.00352786,0.15739561,0.21289528,1.121e-05,0.00763982,0.15739561,0.21289528,1.121e-05,0.00763982,0.15708499,0.22747097,0.0001,0.0011
+[H]C(=Nc1nn([H])nc1[H])N([H])[H],0.19518841,0.21385568,0.31916394,0.02190441,0.19262632,0.20530266,0.23839555,0.05324017,0.19262632,0.20530266,0.23839555,0.05324017,0.1920189,0.21011794,0.2837,0.0445
+[H]C1=C([H])C2(C([H])([H])[H])N3C([H])([H])C2([H])C13[H],0.17318626,0.23993822,0.00263504,0.05436341,0.16717639,0.23425817,0.00199201,0.0542481,0.16717639,0.23425817,0.00199201,0.0542481,0.17884059,0.23546763,0.0064,0.0633
+[H]C1([H])OC([H])(C#N)C12OC2([H])[H],0.24388657,0.2620174,0.00773449,0.01775564,0.23463364,0.25060256,0.00733989,0.01437579,0.23463364,0.25060256,0.00733989,0.01437579,0.24316661,0.25622732,0.0077,0.004
+[H]OC1([H])C(=O)OC1([H])[H],0.21288096,0.27343309,0.00079959,0.00040885,0.2038526,0.26616321,0.00202305,0.00134252,0.2038526,0.26616321,0.00202305,0.00134252,0.20614534,0.26982825,0.0008,0.0004
+[H]C([H])([H])C1([H])OC2(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.25325406,0.27287761,0.01091553,0.03865843,0.26434863,0.28709213,0.0040011,0.01063397,0.26434863,0.28709213,0.0040011,0.01063397,0.26388221,0.28223849,0.0044,0.0113
+[H]c1c(OC([H])([H])[H])nn([H])c1C([H])([H])[H],0.2394496,0.26259686,0.00012644,0.00019765,0.22860703,0.25110158,0.05751855,0.00023594,0.22860703,0.25110158,0.05751855,0.00023594,0.23156117,0.24105352,0.0739,0.0001
+[H]c1nc(C([H])([H])[H])n(C([H])([H])C([H])([H])[H])c1[H],0.23964285,0.24730845,0.12558095,0.00432947,0.2351732,0.23913262,0.13196634,0.00160295,0.2351732,0.23913262,0.13196634,0.00160295,0.23225574,0.24314456,0.1519,0.0375
+[H]c1c(N([H])[H])n([H])c(=O)n1[H],0.19961573,0.21375263,0.00783739,0.01231236,0.20687754,0.21865482,0.01883188,0.01952463,0.20687754,0.21865482,0.01883188,0.01952463,0.19417241,0.20937928,0.0077,0.0086
+[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])[H],0.27542843,0.27968828,0.04169514,0.01459063,0.28927581,0.29339488,0.04567033,0.03690204,0.28927581,0.29339488,0.04567033,0.03690204,0.27918462,0.28349532,0.0393,0.0125
+[H]C([H])([H])OC([H])([H])C1([H])OC1([H])C([H])([H])C([H])([H])[H],0.27561745,0.2925634,0.04635216,0.05307233,0.28797804,0.29824929,0.05981061,0.01040566,0.28797804,0.29824929,0.05981061,0.01040566,0.28067665,0.30439099,0.0464,0.0206
+[H]OC([H])([H])C1([H])C(=O)C2([H])C([H])([H])C12[H],0.16782904,0.23881821,0.00021235,0.03975503,0.16285323,0.21128529,0.0002697,0.00652222,0.16285323,0.21128529,0.0002697,0.00652222,0.16399754,0.23304585,0.0003,0.0286
+[H]N([H])C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.21479729,0.25159833,0.00249945,0.02255319,0.21208439,0.26428947,0.0036012,0.01024538,0.21208439,0.26428947,0.0036012,0.01024538,0.21223103,0.26625621,0.0024,0.0131
+[H]C([H])([H])C1([H])OC2(C([H])([H])C2([H])[H])C1([H])C([H])([H])[H],0.24866536,0.26165628,0.00358324,0.00079394,0.25975757,0.26642734,0.00275167,0.00083947,0.25975757,0.26642734,0.00275167,0.00083947,0.26075851,0.26934683,0.0033,0.0012
+[H]C#CC([H])([H])C(=NO[H])C([H])([H])[H],0.23397893,0.25558741,0.00619965,0.26601824,0.22355943,0.24103467,0.00575441,0.00640853,0.22355943,0.24103467,0.00575441,0.00640853,0.2288454,0.23964603,0.0047,0.0007
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C#N,0.2687046,0.28810936,0.00199748,0.00172347,0.26323596,0.27568321,0.00083029,0.00828486,0.26323596,0.27568321,0.00083029,0.00828486,0.26154127,0.26659063,0.0007,0.0017
+[H]c1nc(C([H])([H])[H])c([H])n1C([H])([H])C([H])([H])[H],0.2324968,0.24588766,0.0862562,0.00183255,0.23589814,0.24002286,0.09909279,0.00271429,0.23589814,0.24002286,0.09909279,0.00271429,0.22909162,0.24518047,0.1158,0.0098
+[H]C([H])([H])C12OC1([H])C([H])([H])C([H])([H])OC2([H])[H],0.2752804,0.28156713,0.0348408,0.00522451,0.28850029,0.29500926,0.02701425,0.00686011,0.28850029,0.29500926,0.02701425,0.00686011,0.2844655,0.29716607,0.0271,0.0023
+[H]OC([H])([H])C(=O)C([H])([H])C(=O)N([H])[H],0.17122893,0.21183547,0.00103081,0.00920544,0.16791606,0.20082594,0.00176908,0.03011652,0.16791606,0.20082594,0.00176908,0.03011652,0.16868308,0.2099048,0.0006,0.0042
+[H]N1C2([H])C(=O)OC2([H])C1([H])C([H])([H])[H],0.20798708,0.23754146,0.00103273,0.00163617,0.1961082,0.23206505,0.00216651,0.00057394,0.1961082,0.23206505,0.00216651,0.00057394,0.20233811,0.23540515,0.001,0.0011
+[H]c1nc(=O)oc([H])c1N([H])[H],0.14088848,0.15504443,0.07417429,0.00441596,0.13923174,0.14958507,0.05896011,0.0059881,0.13923174,0.14958507,0.05896011,0.0059881,0.14315332,0.15492781,0.066,0.0049
+[H]OC1([H])C([H])=C([H])C([H])([H])OC([H])([H])C1([H])[H],0.2326793,0.26457001,0.00249361,0.22230899,0.22089237,0.24364725,0.00156688,0.01736143,0.22089237,0.24364725,0.00156688,0.01736143,0.23601887,0.25020411,0.0085,0.2332
+[H]C#Cc1nc(O[H])no1,0.19969827,0.21190023,0.1889924,0.00522738,0.19255085,0.19324788,0.1838824,0.00238326,0.19255085,0.19324788,0.1838824,0.00238326,0.19717851,0.19889837,0.2174,0.0009
+[H]c1c(N([H])[H])c([H])n([H])c1OC([H])([H])[H],0.19927754,0.20783756,0.00646478,9.7e-06,0.21136208,0.21472517,0.01211392,0.00088444,0.21136208,0.21472517,0.01211392,0.00088444,0.19540351,0.20354349,0.0055,0.0
+[H]N1C2=NC([H])([H])C(=O)C2([H])C1([H])[H],0.15614559,0.20255239,0.00014438,0.00051761,0.15029236,0.18119279,0.0001804,0.00084594,0.15029236,0.18119279,0.0001804,0.00084594,0.15355706,0.20143408,0.0001,0.0007
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H],0.24991,0.26915397,0.01757771,0.0897798,0.23878511,0.26199488,0.02597483,0.30328783,0.23878511,0.26199488,0.02597483,0.30328783,0.2521114,0.25764585,0.1663,0.0685
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26605828,0.2953448,0.01779329,0.0145306,0.27416703,0.29924048,0.00841751,0.01092424,0.27416703,0.29924048,0.00841751,0.01092424,0.26782908,0.30010602,0.0112,0.0104
+[H]c1nc(C([H])([H])N([H])C([H])([H])[H])nn1[H],0.23500898,0.24106917,0.00233135,0.0054843,0.19762625,0.23090727,0.00055953,0.00568883,0.19762625,0.23090727,0.00055953,0.00568883,0.22935989,0.23881182,0.0011,0.0058
+[H]OC12C([H])([H])OC([H])([H])C1([H])C([H])([H])C2([H])[H],0.25769491,0.27717394,0.01186821,0.02099977,0.27299158,0.28691302,0.00364998,0.0251277,0.27299158,0.28691302,0.00364998,0.0251277,0.26068501,0.28457943,0.0092,0.0178
+[H]C([H])([H])C#CC1([H])OC1([H])C#N,0.2476242,0.25644117,0.01324877,0.06076955,0.22023983,0.22793345,0.00860311,0.05200179,0.22023983,0.22793345,0.00860311,0.05200179,0.22019093,0.23247256,0.0067,0.0027
+[H]C#Cc1oc(O[H])nc1[H],0.20842969,0.21105811,0.41823009,0.00012368,0.1923608,0.19446194,5.59e-05,0.36542525,0.1923608,0.19446194,5.59e-05,0.36542525,0.19151543,0.19237904,0.0,0.3564
+[H]C([H])([H])C(=O)C1([H])OC([H])([H])C1([H])[H],0.16276686,0.24135464,0.00010458,0.00604244,0.15679519,0.22328785,0.00017822,0.00385809,0.15679519,0.22328785,0.00017822,0.00385809,0.15975299,0.2421707,0.0001,0.0056
+[H]C#CC([H])(OC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.26258724,0.27094643,0.00305759,0.01350368,0.24091494,0.25646978,0.001413,0.00800719,0.24091494,0.25646978,0.001413,0.00800719,0.235633,0.25014163,0.0003,0.0046
+[H]OC([H])(C([H])([H])[H])C1([H])OC([H])(C([H])([H])[H])C1([H])[H],0.27050664,0.28678626,0.00861035,0.01982457,0.28351646,0.30008144,0.00550515,0.02910499,0.28351646,0.30008144,0.00550515,0.02910499,0.27895678,0.29375573,0.006,0.016
+[H]OC([H])([H])C12C([H])([H])C1([H])N1C([H])([H])C12[H],0.24149085,0.25526234,0.00972698,0.01601915,0.25123213,0.2648302,0.01356943,0.01464584,0.25123213,0.2648302,0.01356943,0.01464584,0.24657695,0.25928854,0.0079,0.0176
+[H]C([H])([H])C(=O)C1([H])OC([H])([H])C([H])([H])O1,0.16194615,0.25084647,8.717e-05,0.0058151,0.15408033,0.22209132,0.00012383,0.00398944,0.15408033,0.22209132,0.00012383,0.00398944,0.15713277,0.24087345,0.0001,0.0031
+[H]C1([H])OC([H])([H])C2(C([H])([H])[H])C([H])([H])C2([H])O1,0.27951125,0.29394551,0.02944279,0.0121786,0.28748676,0.30262578,0.01652711,0.02174073,0.28748676,0.30262578,0.01652711,0.02174073,0.28457208,0.29610401,0.017,0.0287
+[H]OC1([H])C([H])(O[H])C2(C([H])([H])[H])OC12[H],0.2588178,0.27968786,0.00470513,0.00566234,0.273885,0.28407762,0.0056934,0.01005848,0.273885,0.28407762,0.0056934,0.01005848,0.26527868,0.28372317,0.0042,0.0018
+[H]Oc1c(C([H])([H])O[H])nn([H])c1[H],0.21024684,0.23459705,0.10283321,0.005728,0.21399873,0.23926232,0.1019155,0.01511271,0.21399873,0.23926232,0.1019155,0.01511271,0.21402072,0.23035947,0.1142,0.0162
+[H]OC([H])([H])C12C([H])([H])N3C([H])(C1([H])[H])C32[H],0.25360812,0.26603546,0.00852566,0.00034634,0.2691634,0.2738109,0.01383263,0.00064244,0.2691634,0.2738109,0.01383263,0.00064244,0.26363231,0.26573805,0.001,0.0081
+[H]N=C1OC([H])([H])C([H])(O[H])C1=O,0.14027327,0.19519812,2.291e-05,0.01021452,0.13213571,0.17844814,5.546e-05,0.00408545,0.13213571,0.17844814,5.546e-05,0.00408545,0.13660827,0.18854609,0.0,0.0037
+[H]C1([H])OC(=O)OC1([H])[H],0.27202666,0.30604542,0.00024261,0.01108708,0.26163053,0.31903953,9.718e-05,0.01845285,0.26163053,0.31903953,9.718e-05,0.01845285,0.2612142,0.30688259,0.0001,0.0001
+[H]C#CC1(C([H])([H])[H])N2C([H])([H])C([H])([H])C21[H],0.24549063,0.2554581,0.00124101,0.03397355,0.23131383,0.24108176,0.00606717,0.04279929,0.23131383,0.24108176,0.00606717,0.04279929,0.23165672,0.2423618,0.0029,0.026
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1(C#N)C([H])([H])[H],0.24693207,0.25639862,0.01646312,0.02884341,0.23424153,0.24435403,0.0186498,0.02227326,0.23424153,0.24435403,0.0186498,0.02227326,0.24637483,0.25364017,0.0269,0.0194
+[H]C1([H])C(=O)C([H])([H])N1C([H])(C([H])([H])[H])C([H])([H])[H],0.16710172,0.19058631,1.849e-05,0.00240062,0.16160944,0.17336148,2.478e-05,0.00076029,0.16160944,0.17336148,2.478e-05,0.00076029,0.16198368,0.19248194,0.0,0.0009
+[H]N([H])C(=O)N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.24409719,0.25004426,0.00322594,0.00539946,0.24843393,0.25805555,0.00150784,0.00374748,0.24843393,0.25805555,0.00150784,0.00374748,0.24419192,0.24719801,0.001,0.0018
+[H]N=C([H])OC(=O)C(=O)C([H])([H])[H],0.12973133,0.1968499,8.901e-05,9.476e-05,0.1196401,0.17935941,3.684e-05,0.00072436,0.1196401,0.17935941,3.684e-05,0.00072436,0.12547322,0.18992051,0.0,0.0003
+[H]C([H])([H])C1([H])C2([H])OC3([H])C2([H])C31C([H])([H])[H],0.243943,0.25507936,0.00229673,0.01028569,0.26299211,0.27189384,0.00126505,0.01166768,0.26299211,0.27189384,0.00126505,0.01166768,0.25523141,0.2696739,0.0021,0.0125
+[H]C#CC([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26199327,0.26816706,0.00073131,7.52e-06,0.24590182,0.25560301,2.489e-05,0.01355503,0.24590182,0.25560301,2.489e-05,0.01355503,0.23981875,0.24916043,0.0,0.0056
+[H]C(=O)C1(C([H])([H])[H])OC2([H])C([H])([H])C21[H],0.15637916,0.218586,0.00012551,0.0089036,0.1502414,0.19947949,0.0001562,0.00465909,0.1502414,0.19947949,0.0001562,0.00465909,0.15211648,0.21851516,0.0002,0.0047
+[H]C1([H])C2([H])C(=O)C3([H])C1([H])C([H])([H])C23[H],0.17047383,0.26564332,0.00012499,0.03687263,0.16571987,0.25764896,0.00021375,0.01699624,0.16571987,0.25764896,0.00021375,0.01699624,0.16715063,0.26412108,0.0001,0.0265
+[H]C([H])([H])C#CC([H])([H])C1([H])OC1([H])[H],0.26947296,0.28053567,4.401e-05,0.01200502,0.24299495,0.25369188,3.763e-05,0.0052789,0.24299495,0.25369188,3.763e-05,0.0052789,0.24075218,0.25032538,0.0,0.0029
+[H]C([H])([H])c1nnn(C([H])([H])C([H])([H])[H])n1,0.22283253,0.2388734,0.00646793,0.10073487,0.21283182,0.23547332,0.00733189,0.00016434,0.21283182,0.23547332,0.00733189,0.00016434,0.22000351,0.23958723,0.0076,0.0015
+[H]C([H])([H])C12N3C([H])([H])C1([H])C3(C([H])([H])[H])C2([H])[H],0.25216333,0.26394929,0.05512677,0.00104739,0.2695196,0.28804452,0.0239993,0.00065021,0.2695196,0.28804452,0.0239993,0.00065021,0.27033171,0.28063255,0.039,0.0022
+[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])C#N,0.16389437,0.27228171,6.761e-05,0.11267551,0.15771601,0.26166767,4.954e-05,0.14559843,0.15771601,0.26166767,4.954e-05,0.14559843,0.15901801,0.26761226,0.0001,0.2482
+[H]OC([H])([H])C#CC(=O)N([H])C([H])([H])[H],0.19405977,0.23566136,0.00010429,0.21761439,0.18415749,0.22153477,0.00033243,0.11433938,0.18415749,0.22153477,0.00033243,0.11433938,0.19030271,0.2232742,0.0001,0.0001
+[H]c1nnc([H])n1C([H])(C([H])([H])[H])C([H])([H])[H],0.22477168,0.24958709,9.761e-05,0.01364997,0.21702177,0.23894942,0.0001886,0.01546113,0.21702177,0.23894942,0.0001886,0.01546113,0.22957304,0.24084405,0.0002,0.0116
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])OC12[H],0.22196132,0.25920632,0.00318628,0.01412372,0.23176058,0.2668847,0.00399472,0.0147828,0.23176058,0.2668847,0.00399472,0.0147828,0.22868738,0.26311047,0.0031,0.0133
+[H]C1([H])OC(=O)C1([H])N1C([H])([H])C1([H])[H],0.2054585,0.26430799,0.00470836,0.00240205,0.19330488,0.24777862,0.00629227,0.00517747,0.19330488,0.24777862,0.00629227,0.00517747,0.20001188,0.25968176,0.0036,0.0035
+[H]C#CC([H])([H])C1([H])OC([H])([H])C([H])([H])O1,0.27001362,0.27794977,0.00053876,0.01964667,0.24845358,0.25978073,0.00018308,0.00630884,0.24845358,0.25978073,0.00018308,0.00630884,0.24136589,0.25185048,0.0001,0.0028
+[H]C([H])([H])OC([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.27035085,0.28304101,0.05272583,0.0179784,0.28223809,0.29359958,0.06201804,0.00836082,0.28223809,0.29359958,0.06201804,0.00836082,0.27405074,0.28412741,0.0527,0.0099
+[H]N(C([H])([H])C([H])([H])[H])C1([H])C(=O)OC1([H])[H],0.21348502,0.23855159,0.00189124,0.00234217,0.20001523,0.23139175,0.00330755,0.00076419,0.20001523,0.23139175,0.00330755,0.00076419,0.20677743,0.23443497,0.0016,0.0015
+[H]C([H])([H])C1([H])C2([H])N3C([H])([H])C1([H])C32C([H])([H])[H],0.25678934,0.2666821,0.02734406,0.00237905,0.27337494,0.2864066,0.02409518,0.00242134,0.27337494,0.2864066,0.02409518,0.00242134,0.26922923,0.27833939,0.0212,0.0031
+[H]N=C([H])Oc1nn([H])c([H])c1[H],0.22526415,0.23368222,0.13672025,0.00342228,0.22323138,0.22620679,0.00475268,0.16240856,0.22323138,0.22620679,0.00475268,0.16240856,0.22568128,0.22881232,0.0051,0.1737
+[H]Oc1nc([H])n(C([H])=O)c1[H],0.17152998,0.18554781,0.08227395,0.00139794,0.15697975,0.1779244,0.05288682,0.00161829,0.15697975,0.1779244,0.05288682,0.00161829,0.16738215,0.18163722,0.0594,0.0014
+[H]N1C2([H])C1([H])C1([H])C([H])(C#N)C21[H],0.23033631,0.23113696,0.00634317,0.00297272,0.21900791,0.23718035,0.00123778,0.0054818,0.21900791,0.23718035,0.00123778,0.0054818,0.22740115,0.23223369,0.0017,0.0058
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])N([H])C12[H],0.22855467,0.24948656,0.02713411,0.04273606,0.2145526,0.24356145,0.02159851,0.22711392,0.2145526,0.24356145,0.02159851,0.22711392,0.22547181,0.24238753,0.0721,0.1624
+[H]C1=C(C([H])([H])[H])C2(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.25076296,0.25676614,0.30765381,0.05486968,0.24045255,0.25787567,0.32574794,0.00433861,0.24045255,0.25787567,0.32574794,0.00433861,0.23917931,0.25066715,0.3432,0.0091
+[H]C1=C2C([H])([H])C([H])([H])C2([H])OC([H])([H])C1([H])[H],0.23090696,0.26245632,0.04370854,0.26617917,0.22521003,0.25206008,0.03855555,0.10107919,0.22521003,0.25206008,0.03855555,0.10107919,0.23676488,0.25224737,0.1523,0.1769
+[H]C(=O)C12C(=O)C([H])([H])N1C2([H])[H],0.15860057,0.16786154,0.0005226,0.00149304,0.15186227,0.16179681,0.00043446,0.00116101,0.15186227,0.16179681,0.00043446,0.00116101,0.15349091,0.16292078,0.0004,0.0009
+[H]OC1([H])C([H])=C(C#N)C([H])([H])C1([H])[H],0.23534418,0.24217195,0.04754771,0.3317314,0.20667145,0.22039012,0.00344426,0.28964441,0.20667145,0.22039012,0.00344426,0.28964441,0.2205327,0.22826108,0.3203,0.0039
+[H]C(=O)N([H])C([H])([H])[H],0.21851084,0.26150051,0.00108821,0.00033806,0.21501378,0.27149986,0.00151256,0.00063577,0.21501378,0.27149986,0.00151256,0.00063577,0.21301379,0.25713503,0.0012,0.0001
+[H]N([H])C(=O)C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.20754003,0.26730373,0.00084348,0.05222219,0.20297634,0.26789614,0.00093942,0.02041969,0.20297634,0.26789614,0.00093942,0.02041969,0.20554265,0.27466813,0.0005,0.0802
+[H]Oc1nc([H])nc([H])c1[H],0.19926718,0.24146245,0.03943988,0.10268862,0.17664109,0.19402913,0.00112122,0.00314704,0.17664109,0.19402913,0.00112122,0.00314704,0.18602876,0.20175747,0.0011,0.0032
+[H]C([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.17093054,0.25440017,2.18e-05,0.02299393,0.16579909,0.27500399,1.901e-05,0.01443859,0.16579909,0.27500399,1.901e-05,0.01443859,0.16661409,0.26624886,0.0,0.0175
+[H]OC1([H])C([H])(O[H])C1([H])N1C([H])([H])C1([H])[H],0.24824506,0.255966,0.00398628,0.0028941,0.25387264,0.26414241,0.00087192,0.00447957,0.25387264,0.26414241,0.00087192,0.00447957,0.25070022,0.25975526,0.0027,0.0022
+[H]OC12C3([H])N4C3([H])C1([H])C42C([H])([H])[H],0.21042045,0.23163609,0.00188973,0.00185875,0.2279153,0.23617208,0.00188847,0.00031243,0.2279153,0.23617208,0.00188847,0.00031243,0.21878343,0.23618424,0.0015,0.0011
+[H]C(=O)C1([H])N2C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.16223739,0.22031947,0.00030983,0.00493497,0.15620321,0.18911421,0.0003022,0.00179757,0.15620321,0.18911421,0.0003022,0.00179757,0.15720626,0.21130127,0.0002,0.0035
+[H]OC1([H])C([H])([H])C2([H])N([H])C2([H])C1([H])O[H],0.25240905,0.28259042,0.00232691,0.02575564,0.25867036,0.28862396,0.00195187,0.00498518,0.25867036,0.28862396,0.00195187,0.00498518,0.25510279,0.28550551,0.0017,0.0135
+[H]c1c(N([H])[H])c(C([H])([H])[H])n(C([H])([H])[H])c1[H],0.20227662,0.21364007,0.01397632,0.08797863,0.21060903,0.21466697,0.08126627,0.05132107,0.21060903,0.21466697,0.08126627,0.05132107,0.19873668,0.21172389,0.0152,0.1184
+[H]C([H])([H])N=C1OC([H])([H])C2([H])N1C2([H])[H],0.2397208,0.2671056,0.00417073,0.11134817,0.2262964,0.25395022,0.00384052,0.08162678,0.2262964,0.25395022,0.00384052,0.08162678,0.23069022,0.26043879,0.003,0.1388
+[H]C(=O)C1([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.15737517,0.21957378,0.00019288,0.00388438,0.15151758,0.1990276,6.399e-05,0.00408774,0.15151758,0.1990276,6.399e-05,0.00408774,0.15264935,0.21820279,0.0001,0.004
+[H]c1c(N([H])[H])c([H])n(C([H])([H])[H])c1N([H])[H],0.1973473,0.20158933,0.00418027,0.00851148,0.20674845,0.2086798,0.03490561,0.06126513,0.20674845,0.2086798,0.03490561,0.06126513,0.19479347,0.19831038,0.0039,0.0092
+[H]C([H])([H])C([H])(OC([H])([H])C([H])([H])C#N)C([H])([H])[H],0.27591964,0.3022526,0.01593742,0.00810225,0.28016973,0.28726155,0.00176853,0.00028163,0.28016973,0.28726155,0.00176853,0.00028163,0.28163948,0.28402084,0.0005,0.0124
+[H]OC12C([H])([H])C3([H])C([H])=C([H])C1([H])C32[H],0.21339886,0.24682907,0.05829172,0.00314257,0.20782231,0.23658008,0.05544066,0.00455399,0.20782231,0.23658008,0.05544066,0.00455399,0.20800853,0.24383545,0.0633,0.0027
+[H]c1c(C([H])([H])[H])nc(OC([H])([H])[H])n1[H],0.22686852,0.2483608,4.2e-07,0.24342143,0.23880543,0.24651046,1.86e-06,0.22383183,0.23880543,0.24651046,1.86e-06,0.22383183,0.22255759,0.23952843,0.0,0.2169
+[H]C#CC([H])([H])N=C([H])OC([H])=O,0.20189086,0.23193265,0.00047906,0.00223242,0.19056637,0.22133825,0.0004991,0.0021595,0.19056637,0.22133825,0.0004991,0.0021595,0.19424958,0.22298388,0.0006,0.0015
+[H]OC([H])([H])C1([H])OC(=O)C1([H])[H],0.22746193,0.28546958,0.00056309,0.06210836,0.22014743,0.26574498,0.00100563,0.00887354,0.22014743,0.26574498,0.00100563,0.00887354,0.21967277,0.2862552,0.0006,0.009
+[H]OC([H])(C(=O)C(=O)N([H])[H])C([H])([H])[H],0.13219193,0.19508072,0.00015019,0.01208911,0.12523272,0.16555495,5.642e-05,0.02014443,0.12523272,0.16555495,5.642e-05,0.02014443,0.13113997,0.19095317,0.0001,0.0165
+[H]N([H])C1=NC2(C([H])([H])[H])C([H])([H])C2([H])O1,0.24323738,0.25974559,0.01734017,0.14424852,0.25257128,0.25797547,0.07057389,0.02264335,0.25257128,0.25797547,0.07057389,0.02264335,0.24158272,0.25712768,0.0222,0.1604
+[H]C#CC([H])(N([H])C([H])=O)C([H])([H])C([H])([H])[H],0.21514517,0.26141653,0.00052352,0.16549447,0.21108069,0.24447736,0.00114344,0.00688695,0.21108069,0.24447736,0.00114344,0.00688695,0.21008119,0.23935571,0.0007,0.0014
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])C12[H],0.26059502,0.26473224,0.00342955,0.01404391,0.27282547,0.28017268,0.00352168,0.01083574,0.27282547,0.28017268,0.00352168,0.01083574,0.268237,0.27674079,0.003,0.0163
+[H]N(C(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.21245991,0.25087728,0.00102208,0.00780085,0.20770067,0.26651955,0.00103652,0.00661889,0.20770067,0.26651955,0.00103652,0.00661889,0.20946748,0.25821546,0.0008,0.0104
+[H]N=c1c([H])nc([H])c([H])nc1[H],0.14219873,0.14832529,0.02632762,0.02817558,0.13353033,0.13939074,0.02457717,0.01449814,0.13353033,0.13939074,0.02457717,0.01449814,0.14069847,0.14816226,0.0354,0.0306
+[H]OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C#N,0.26725962,0.29641586,0.00826717,0.04653968,0.27242568,0.28519901,0.01103136,0.00042246,0.27242568,0.28519901,0.01103136,0.00042246,0.26567925,0.28201065,0.0056,0.0003
+[H]c1nnnc(C([H])([H])[H])n1,0.11703883,0.14144045,0.0067334,4.05e-06,0.10642653,0.13570559,0.00615403,1.05e-06,0.10642653,0.13570559,0.00615403,1.05e-06,0.11669381,0.14925004,0.0062,0.0
+[H]OC1([H])C2([H])C([H])([H])C3([H])C1([H])C23C([H])([H])[H],0.25502212,0.2664211,0.00733739,0.00242477,0.2665552,0.2787328,0.00261345,0.0018531,0.2665552,0.2787328,0.00261345,0.0018531,0.25671976,0.26811205,0.0047,0.0026
+[H]C([H])([H])C1([H])C2([H])N3C2([H])C([H])([H])C31C([H])([H])[H],0.26036818,0.28145109,0.01615229,0.00065254,0.27492058,0.29953439,0.01911552,0.00750845,0.27492058,0.29953439,0.01911552,0.00750845,0.27384495,0.29185212,0.0152,0.0193
+[H]OC1([H])C([H])([H])C12C(=O)OC2([H])[H],0.22499102,0.27404066,0.00051668,0.0010542,0.21717367,0.26493858,0.00137506,0.00434742,0.21717367,0.26493858,0.00137506,0.00434742,0.21836082,0.27131292,0.0006,0.0004
+[H]C([H])([H])C1([H])C(=O)C2([H])C([H])([H])OC12[H],0.15789757,0.21304808,0.00013704,0.0038339,0.15320145,0.20024933,0.00017669,0.00426044,0.15320145,0.20024933,0.00017669,0.00426044,0.15428102,0.220665,0.0001,0.0059
+[H]c1noc(C#CC([H])([H])[H])c1[H],0.21392345,0.22181146,0.40787376,0.00261766,0.19396899,0.19454449,0.00099865,0.35519848,0.19396899,0.19454449,0.00099865,0.35519848,0.1934999,0.19990531,0.3493,0.0007
+[H]OC([H])([H])C(=O)C1([H])OC1([H])C([H])([H])[H],0.16996349,0.22370554,0.00022329,0.026565,0.16540795,0.20212821,0.00011592,0.0522014,0.16540795,0.20212821,0.00011592,0.0522014,0.1676835,0.22597895,0.0002,0.0401
+[H]C(=O)C1([H])OC(=O)C1([H])C([H])([H])[H],0.15833626,0.22464259,3.321e-05,0.00090842,0.15199135,0.21615971,3.43e-05,0.00540824,0.15199135,0.21615971,3.43e-05,0.00540824,0.15285147,0.21737226,0.0,0.0008
+[H]OC([H])([H])C([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.26366386,0.26626476,0.00073666,0.01436567,0.27663544,0.27732859,0.00528317,0.00252353,0.27663544,0.27732859,0.00528317,0.00252353,0.26170297,0.26876987,0.0002,0.0091
+[H]C1=NC(C#N)(C([H])([H])[H])C([H])([H])O1,0.24879512,0.25680258,0.00563655,0.12428691,0.23878878,0.25267656,0.0052131,0.08460911,0.23878878,0.25267656,0.0052131,0.08460911,0.24111967,0.25550703,0.004,0.1131
+[H]N=C1OC2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.24850328,0.25745071,0.00821001,0.15707025,0.24084556,0.25968705,0.00796883,0.10888669,0.24084556,0.25968705,0.00796883,0.10888669,0.24188038,0.26110028,0.0064,0.144
+[H]C([H])([H])C(=O)C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.16589614,0.25092183,0.00070538,0.01080046,0.16120065,0.22338658,0.00063885,0.01538673,0.16120065,0.22338658,0.00063885,0.01538673,0.16268926,0.2491494,0.0005,0.0156
+[H]N=C1OC([H])(C([H])([H])O[H])C([H])([H])C1([H])[H],0.2485419,0.27214458,0.00820116,0.14353338,0.24004177,0.26942173,0.00832652,0.06601572,0.24004177,0.26942173,0.00832652,0.06601572,0.24152024,0.27381922,0.0064,0.1233
+[H]C1([H])OC12C([H])([H])C([H])([H])N1C([H])([H])C12[H],0.26313728,0.27827078,0.00238662,0.01943199,0.27193937,0.27759298,0.00634253,0.0278434,0.27193937,0.27759298,0.00634253,0.0278434,0.27219858,0.28431483,0.0009,0.0235
+[H]N1C([H])([H])C1(C(=O)C#N)C([H])([H])[H],0.14797947,0.18906991,0.00100909,0.03650836,0.13813776,0.15967052,0.00367021,0.0176953,0.13813776,0.15967052,0.00367021,0.0176953,0.14353184,0.17903536,0.0011,0.0295
+[H]C#CC1([H])C([H])([H])C2(C([H])([H])[H])N([H])C12[H],0.26224702,0.27135901,0.00043537,0.00331704,0.24221078,0.25179569,0.00039431,0.0076999,0.24221078,0.25179569,0.00039431,0.0076999,0.23720587,0.24593016,0.0001,0.0009
+[H]C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C#N,0.21588461,0.25941736,0.0011166,0.07833018,0.21183174,0.26582691,0.00143453,0.12578748,0.21183174,0.26582691,0.00143453,0.12578748,0.21064713,0.25963031,0.0013,0.0342
+[H]c1nnc([H])c([H])c1[H],0.13893386,0.20027535,0.00476235,0.01602719,0.12851537,0.15025766,0.00465969,0.0,0.12851537,0.15025766,0.00465969,0.0,0.13943429,0.16446058,0.0048,0.0
+[H]C1=NC([H])([H])C([H])(C#N)C([H])([H])O1,0.22762632,0.26088185,0.0078081,0.08738517,0.21811311,0.25774344,0.00723922,0.05743204,0.21811311,0.25774344,0.00723922,0.05743204,0.22006231,0.25839921,0.0064,0.0851
+[H]C#CC(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H],0.15051674,0.21559204,0.0008333,0.00065602,0.14267877,0.18619332,0.00067119,0.00041055,0.14267877,0.18619332,0.00067119,0.00041055,0.14757059,0.1880463,0.0007,0.0002
+[H]C([H])([H])C1([H])OC([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.25932058,0.26662985,0.00134583,0.03168071,0.27240287,0.28148627,0.00859464,0.0231083,0.27240287,0.28148627,0.00859464,0.0231083,0.26864492,0.27869586,0.0014,0.0334
+[H]c1oc(N([H])[H])c([H])c1C#N,0.19758279,0.21965989,0.09523619,0.00862085,0.18339773,0.21810227,0.07335717,0.0052165,0.18339773,0.21810227,0.07335717,0.0052165,0.1895273,0.21258015,0.0904,0.0088
+[H]C#CC(=N[H])OC([H])([H])C([H])([H])[H],0.21284984,0.24476168,0.00230819,0.11336297,0.1938592,0.22574527,0.00110975,0.06467135,0.1938592,0.22574527,0.00110975,0.06467135,0.19761215,0.22423703,0.0011,0.0779
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.27095445,0.28239625,0.00014254,0.00547888,0.25013521,0.26069011,4.002e-05,0.00506393,0.25013521,0.26069011,4.002e-05,0.00506393,0.24323276,0.25229882,0.0,0.0031
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])OC1([H])C2([H])[H],0.25452999,0.26527791,0.00654174,0.00536793,0.27989225,0.28501806,0.00134658,0.00636241,0.27989225,0.28501806,0.00134658,0.00636241,0.26984662,0.28727683,0.0017,0.0043
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.16166487,0.28144302,0.00037486,0.04177063,0.15595437,0.28109499,0.00039678,0.02922376,0.15595437,0.28109499,0.00039678,0.02922376,0.15660725,0.29019472,0.0002,0.0238
+[H]C1([H])OC2([H])C([H])([H])OC1([H])OC2([H])[H],0.27391682,0.27922405,0.00078237,0.00297537,0.28447858,0.2897305,0.00017149,0.00697832,0.28447858,0.2897305,0.00017149,0.00697832,0.28122421,0.28727315,0.0002,0.005
+[H]C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[H],0.16095784,0.21643107,0.00089335,0.0014382,0.15447121,0.20737986,0.00099825,0.00671088,0.15447121,0.20737986,0.00099825,0.00671088,0.15518138,0.21341803,0.0007,0.001
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.26335474,0.28355713,0.00235947,0.00164338,0.27520625,0.28378898,0.00699481,0.0002954,0.27520625,0.28378898,0.00699481,0.0002954,0.26068501,0.27881713,0.0022,0.0007
+[H]C1([H])OC(=O)C1([H])[H],0.2288931,0.29005859,0.00077007,0.0769789,0.22149438,0.29670899,0.00137106,0.05568514,0.22149438,0.29670899,0.00137106,0.05568514,0.22091489,0.29618486,0.0008,0.0639
+[H]C([H])([H])OC1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.26839449,0.29218454,0.02245014,0.00738955,0.27844108,0.29528913,0.0155212,0.01131885,0.27844108,0.29528913,0.0155212,0.01131885,0.2767114,0.28971331,0.0192,0.0075
+[H]OC1([H])C([H])([H])C([H])(C([H])=O)C1([H])O[H],0.16042695,0.21997092,0.00051241,0.04460623,0.15841066,0.19081062,0.00095487,0.02094401,0.15841066,0.19081062,0.00095487,0.02094401,0.15800372,0.21172389,0.0004,0.0345
+[H]OC1(C([H])=O)C2([H])OC1([H])C2([H])[H],0.15937831,0.21014916,0.00016203,0.00016182,0.15362555,0.1938873,6.648e-05,0.00032756,0.15362555,0.1938873,6.648e-05,0.00032756,0.15695269,0.21416037,0.0002,0.0002
+[H]C([H])([H])C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.16946997,0.25313886,3.399e-05,0.02427978,0.16473157,0.26407704,3.955e-05,0.00626924,0.16473157,0.26407704,3.955e-05,0.00626924,0.16550794,0.26638116,0.0,0.0201
+[H]N(C(=O)C([H])([H])C#N)C([H])([H])[H],0.22326491,0.26864077,0.00043257,0.12841931,0.2203161,0.25877906,0.00076088,4.8e-07,0.2203161,0.25877906,0.00076088,4.8e-07,0.22015418,0.27337088,0.0004,0.144
+[H]C([H])([H])N=C1OC([H])([H])C([H])([H])C1([H])[H],0.23361187,0.2745226,0.00621903,0.30947929,0.22146824,0.27086005,0.00602326,0.24977471,0.22146824,0.27086005,0.00602326,0.24977471,0.22508227,0.26872944,0.0046,0.0013
+[H]N1C([H])([H])C2([H])OC([H])([H])C1([H])C2=O,0.14675067,0.21905682,0.00132387,0.01710071,0.13871769,0.20117775,0.00080035,0.01169352,0.13871769,0.20117775,0.00080035,0.01169352,0.14386993,0.22166826,0.0005,0.0123
+[H]OC([H])([H])C([H])(N([H])C([H])=O)C([H])([H])[H],0.21674416,0.26624173,0.00109812,0.19823458,0.21281934,0.27335848,0.00130833,0.09870838,0.21281934,0.27335848,0.00130833,0.09870838,0.21167244,0.26892421,0.0012,0.0007
+[H]OC([H])([H])C1([H])C([H])([H])C1(O[H])C([H])([H])[H],0.26359839,0.2644143,0.00580944,0.00335452,0.27416476,0.27617757,0.00293426,0.00934595,0.27416476,0.27617757,0.00293426,0.00934595,0.26129873,0.26232403,0.0015,0.0047
+[H]C(=O)C1(C([H])([H])[H])OC([H])([H])C1=O,0.14856088,0.16534305,0.00319746,0.00265534,0.14259232,0.15867714,0.00392414,0.0026499,0.14259232,0.15867714,0.00392414,0.0026499,0.14522598,0.15978607,0.002,0.0016
+[H]c1nnn2c1C([H])([H])C2([H])C([H])([H])[H],0.22752041,0.2389668,0.00740523,0.05162496,0.21512655,0.24925331,0.00861687,0.06863547,0.21512655,0.24925331,0.00861687,0.06863547,0.21941185,0.24395672,0.0084,0.0864
+[H]c1nc(N([H])[H])nc(=O)o1,0.18324021,0.19798248,0.00338079,0.07788571,0.17571927,0.19563722,0.00272714,0.04241736,0.17571927,0.19563722,0.00272714,0.04241736,0.1841031,0.20512738,0.0027,0.0617
+[H]C(=O)C([H])([H])n1nc([H])nc1[H],0.16096479,0.23510376,0.00011618,0.00410704,0.15565988,0.21570211,0.00016126,0.00532258,0.15565988,0.21570211,0.00016126,0.00532258,0.15560767,0.23578,0.0001,0.0043
+[H]c1nc([H])c(=O)c([H])c([H])c1[H],0.11218875,0.12781761,0.00275995,0.0008348,0.10965934,0.12227316,0.00284745,0.00054311,0.10965934,0.12227316,0.00284745,0.00054311,0.12218783,0.13630692,0.0044,0.0034
+[H]OC1([H])C([H])([H])C2(O[H])C([H])([H])C([H])([H])C12[H],0.25712954,0.26352656,0.00948262,0.00942441,0.2710949,0.27435182,0.00496488,0.00712837,0.2710949,0.27435182,0.00496488,0.00712837,0.25885857,0.26423867,0.0068,0.0075
+[H]c1nn(C([H])([H])C([H])([H])[H])c(N([H])[H])c1[H],0.21358606,0.23421634,0.00734539,0.10668556,0.21999655,0.2353008,0.00786721,0.12230392,0.21999655,0.2353008,0.00786721,0.12230392,0.21016204,0.23207566,0.0064,0.1299
+[H]C([H])([H])C([H])([H])C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26004779,0.26910832,0.00029998,0.00593145,0.2365896,0.24580056,8.014e-05,0.00294443,0.2365896,0.24580056,8.014e-05,0.00294443,0.2345048,0.24245,0.0001,0.0026
+[H]C(=O)C#CC([H])([H])C(=O)C([H])([H])[H],0.14839826,0.17272069,0.00021359,2.206e-05,0.13884073,0.16638662,0.00016127,1.939e-05,0.13884073,0.16638662,0.00016127,1.939e-05,0.14391036,0.16749975,0.0003,0.0
+[H]c1nc(F)c([H])c([H])c1[H],0.19366989,0.2473497,0.04993536,0.04915264,0.19406983,0.20500641,0.00372936,0.05855112,0.19406983,0.20500641,0.00372936,0.05855112,0.20157005,0.20273133,0.0655,0.0036
+[H]OC([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])[H],0.27114978,0.27263586,0.00014605,0.00075304,0.26480122,0.27756022,0.0001793,0.06569367,0.26480122,0.27756022,0.0001793,0.06569367,0.26487076,0.26946443,0.0002,0.0001
+[H]OC(C#CC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26214122,0.26931926,0.00404815,0.01461939,0.23875269,0.25415209,0.00078353,0.00747293,0.23875269,0.25415209,0.00078353,0.00747293,0.23640841,0.250454,0.0002,0.0065
+[H]N=C1OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.2499125,0.27703466,0.00850198,0.23222873,0.24165274,0.28334253,0.00833922,0.1670987,0.24165274,0.28334253,0.00833922,0.1670987,0.24304901,0.27855621,0.0064,0.2224
+[H]C([H])([H])C1([H])C(=O)C2([H])C([H])([H])C1([H])C2([H])[H],0.16601532,0.26234527,0.00014761,0.0094004,0.1612734,0.27575101,0.0001457,0.00217554,0.1612734,0.27575101,0.0001457,0.00217554,0.16262679,0.27338926,0.0001,0.0079
+[H]OC([H])([H])C([H])([H])C([H])(C#CC([H])([H])[H])O[H],0.25958444,0.26686572,0.00249795,0.00101468,0.23443249,0.25059876,0.00059829,0.00896535,0.23443249,0.25059876,0.00059829,0.00896535,0.23164202,0.24699222,0.0004,0.0094
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C2(C([H])([H])[H])O1,0.26194143,0.27225521,0.00701475,0.01216809,0.26697355,0.27892911,0.00261828,0.0113593,0.26697355,0.27892911,0.00261828,0.0113593,0.26786583,0.27894575,0.005,0.0114
+[H]OC([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.27095729,0.27155596,0.0045474,0.03927638,0.27006732,0.28275241,0.03492522,0.0035273,0.27006732,0.28275241,0.03492522,0.0035273,0.26745424,0.26890216,0.0289,0.0057
+[H]Oc1nc(C([H])([H])N([H])[H])oc1[H],0.21121355,0.24432021,0.13517312,0.00178933,0.20900915,0.21586994,0.11449696,0.0252581,0.20900915,0.21586994,0.11449696,0.0252581,0.21105873,0.23351991,0.1496,0.0021
+[H]C1([H])OC(=O)N(C([H])([H])[H])C1=O,0.20688536,0.25499578,0.00112316,0.00010221,0.19943985,0.24275746,0.00125182,2.363e-05,0.19943985,0.24275746,0.00125182,2.363e-05,0.20300695,0.24875251,0.001,0.0
+[H]N1C2(C([H])([H])[H])C3([H])OC3([H])C12C([H])([H])[H],0.25907486,0.28450151,0.03744412,0.04523492,0.26525806,0.2821951,0.00963934,0.02007765,0.26525806,0.2821951,0.00963934,0.02007765,0.27165836,0.2726065,0.0272,0.0129
+[H]c1nc(OC([H])([H])[H])c(C([H])([H])[H])o1,0.20105723,0.24448615,0.13353163,0.00128637,0.20160343,0.24572025,0.14925517,0.00389201,0.20160343,0.24572025,0.14925517,0.00389201,0.20133485,0.24080363,0.1605,0.0006
+[H]Oc1c(N([H])[H])c([H])c([H])n1[H],0.20647388,0.21992969,5.929e-05,0.00120875,0.21590474,0.22488367,1.02e-06,0.00074608,0.21590474,0.22488367,1.02e-06,0.00074608,0.20126136,0.21437351,0.0,0.001
+[H]OC([H])([H])C12C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.26135559,0.28913363,7e-08,0.01508178,0.27266733,0.29588434,0.00339357,0.01738556,0.27266733,0.29588434,0.00339357,0.01738556,0.25957886,0.29049239,0.0001,0.0117
+[H]OC(C(=O)C#N)(C([H])([H])[H])C([H])([H])[H],0.14792614,0.23502402,0.00137055,0.00531123,0.1366235,0.20271406,0.00135224,0.00274958,0.1366235,0.20271406,0.00135224,0.00274958,0.14260576,0.22223052,0.0011,0.0014
+[H]N=C(C(=O)C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H],0.1534413,0.18910043,0.0026165,0.04996208,0.14606436,0.16657582,0.0016757,0.01674207,0.14606436,0.16657582,0.0016757,0.01674207,0.15035251,0.18424274,0.0012,0.0319
+[H]C([H])([H])C([H])([H])N1C([H])([H])C2([H])OC([H])([H])C12[H],0.2303571,0.23815404,0.01773572,0.04571171,0.24587012,0.25412348,0.01810703,0.02485253,0.24587012,0.25412348,0.01810703,0.02485253,0.2397379,0.24984396,0.0111,0.0419
+[H]OC1(C([H])([H])OC([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.27425556,0.27654629,0.03210505,0.02298215,0.27941123,0.28852757,0.02098873,0.03638924,0.27941123,0.28852757,0.02098873,0.03638924,0.27523407,0.28029813,0.0198,0.0245
+[H]C1([H])OC([H])([H])C2(C#N)C([H])([H])C12[H],0.28556508,0.28661413,0.00654936,0.03287013,0.26019947,0.27309985,0.00178402,0.03276013,0.26019947,0.27309985,0.00178402,0.03276013,0.25845433,0.2748629,0.0012,0.0457
+[H]C(=NC([H])([H])[H])OC(=O)C#N,0.1906633,0.21082743,0.00034495,0.00073017,0.16897196,0.19235742,0.0003781,0.00036132,0.16897196,0.19235742,0.0003781,0.00036132,0.18316966,0.20015153,0.0002,0.0005
+[H]N=C([H])N1C(=O)C([H])([H])C1([H])C([H])([H])[H],0.18954892,0.21968006,0.00023131,0.22419399,0.17993872,0.21037652,5.954e-05,0.00314291,0.17993872,0.21037652,5.954e-05,0.00314291,0.18456614,0.21412729,0.0001,0.0036
+[H]N1C2([H])C([H])([H])C3(C([H])([H])C([H])([H])C3([H])[H])C12[H],0.24063786,0.26903546,0.00796918,0.0080045,0.25212642,0.27676534,0.00659341,0.00633329,0.25212642,0.27676534,0.00659341,0.00633329,0.24157169,0.2751422,0.0058,0.0076
+[H]c1nnn2c1N([H])C([H])([H])C2([H])[H],0.21548484,0.2211435,0.07975435,0.01616051,0.21271981,0.21769073,0.01630401,0.0867337,0.21271981,0.21769073,0.01630401,0.0867337,0.21547599,0.21737593,0.0387,0.0246
+[H]C#CC1([H])C2([H])OC1([H])C2([H])O[H],0.25604014,0.26216018,4.556e-05,0.00714508,0.23907774,0.25149459,0.00011759,0.00892174,0.23907774,0.25149459,0.00011759,0.00892174,0.23547498,0.24542302,0.0,0.0114
+[H]C([H])([H])C(=O)C(=O)C([H])([H])C#N,0.1115011,0.17930578,6.694e-05,1.081e-05,0.10278539,0.17055702,1.009e-05,1.169e-05,0.10278539,0.17055702,1.009e-05,1.169e-05,0.10824514,0.17420283,0.0001,0.0
+[H]C1=NC([H])(C2([H])OC2([H])[H])C([H])([H])O1,0.24736009,0.25393951,0.01191204,0.13501211,0.23932977,0.25274017,0.01186717,0.11326842,0.23932977,0.25274017,0.01186717,0.11326842,0.24015317,0.2535042,0.007,0.1334
+[H]N1C2([H])C([H])([H])C([H])([H])C3([H])N([H])C3([H])C12[H],0.23784594,0.24639172,0.00244229,0.00674604,0.24345324,0.25532403,0.00046989,0.01022999,0.24345324,0.25532403,0.00046989,0.01022999,0.24019359,0.24810205,0.0017,0.0041
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)C1([H])[H],0.16303194,0.26800271,6.565e-05,0.00041849,0.15828788,0.24403482,8.438e-05,0.00042002,0.15828788,0.24403482,8.438e-05,0.00042002,0.15880486,0.26485239,0.0001,0.0002
+[H]N1C(=O)C([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])[H],0.22194935,0.26316131,0.00064346,0.01792023,0.21773935,0.27671145,0.00119378,0.01435024,0.21773935,0.27671145,0.00119378,0.01435024,0.2164866,0.2681929,0.0007,0.0022
+[H]OC([H])(C([H])([H])[H])C([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.26741201,0.26762518,0.02746156,0.00907914,0.26614011,0.27704337,0.00547896,0.01243623,0.26614011,0.27704337,0.00547896,0.01243623,0.2654514,0.26929171,0.0056,0.0205
+[H]ON=C1C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.22868237,0.24866511,0.00417504,0.22361606,0.21998139,0.24777913,0.00381384,0.19212276,0.21998139,0.24777913,0.00381384,0.19212276,0.22553796,0.24990644,0.0033,0.2176
+[H]C([H])(C#N)OC([H])([H])C1([H])C([H])([H])C1([H])[H],0.26624326,0.29920636,0.01732742,0.0315258,0.25229,0.279474,0.00769599,0.00482458,0.25229,0.279474,0.00769599,0.00482458,0.25957518,0.27742066,0.006,0.0088
+[H]c1nc(F)c([H])c([H])c1C([H])([H])[H],0.18799065,0.24427146,0.05845253,0.07490391,0.19319586,0.19795025,0.0039516,0.06845755,0.19319586,0.19795025,0.0039516,0.06845755,0.19442231,0.20145613,0.0745,0.004
+[H]c1c(OC([H])([H])[H])oc(C([H])([H])[H])c1[H],0.22167042,0.22802767,0.25822978,0.0080175,0.21619428,0.24215865,0.26136531,0.00809274,0.21619428,0.24215865,0.26136531,0.00809274,0.21259852,0.22379604,0.2366,0.0076
+[H]c1c(C([H])([H])[H])c([H])n(C([H])([H])[H])c1C([H])([H])[H],0.22642431,0.22986767,0.00404755,0.0202999,0.22899758,0.23266581,0.00348398,0.1195833,0.22899758,0.23266581,0.00348398,0.1195833,0.22112069,0.22682419,0.0036,0.1601
+[H]OC([H])([H])c1c([H])oc([H])c1N([H])[H],0.21032828,0.22259728,0.00423164,0.07134104,0.21843732,0.21962361,0.0555172,0.02298433,0.21843732,0.21962361,0.0555172,0.02298433,0.20521926,0.21789778,0.003,0.0972
+[H]C1=C([H])C([H])([H])C(=NC([H])([H])[H])OC1([H])[H],0.22935111,0.24859759,0.00189277,0.00780856,0.21778728,0.22187511,0.00130469,0.00485717,0.21778728,0.22187511,0.00130469,0.00485717,0.2219255,0.24815717,0.0011,0.0097
+[H]C1([H])C2([H])OC3([H])C2([H])C13C#N,0.23674219,0.24647533,0.00079243,0.02594801,0.22777336,0.24639341,0.00073425,0.0263913,0.22777336,0.24639341,0.00073425,0.0263913,0.23270408,0.25021146,0.0008,0.0268
+[H]OC([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.26593606,0.27660257,0.00066278,0.02361338,0.27901214,0.286236,0.00070096,0.01565997,0.27901214,0.286236,0.00070096,0.01565997,0.26291202,0.27722956,0.0002,0.0165
+[H]N=C(N([H])C(=O)OC([H])([H])[H])C([H])([H])[H],0.21709439,0.24978689,0.00168918,0.0002032,0.20536336,0.23892834,0.00132535,0.00011907,0.20536336,0.23892834,0.00132535,0.00011907,0.21028331,0.24240958,0.0011,0.0001
+[H]C([H])([H])C12N3C([H])(C(=O)C31[H])C2([H])[H],0.17759219,0.23244814,0.00186151,0.09031673,0.17186318,0.22719381,0.00105664,0.05420233,0.17186318,0.22719381,0.00105664,0.05420233,0.1728872,0.2370846,0.0009,0.0727
+[H]N=C1OC(=O)N([H])C1([H])C([H])([H])[H],0.24131352,0.26086797,0.00985709,0.07779428,0.23045896,0.24900329,0.00786886,0.05707186,0.23045896,0.24900329,0.00786886,0.05707186,0.2356771,0.25829263,0.0076,0.0266
+[H]N(C(=O)N([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.236031,0.25022912,2.414e-05,0.01533628,0.25040247,0.25251014,4.577e-05,0.00072922,0.25040247,0.25251014,4.577e-05,0.00072922,0.23475469,0.25126984,0.0,0.0009
+[H]C1([H])OC([H])(C([H])([H])[H])C2([H])C([H])([H])C2([H])O1,0.27673997,0.29042689,0.01630971,0.01882985,0.28196558,0.30097993,0.01031669,0.00163521,0.28196558,0.30097993,0.01031669,0.00163521,0.28155496,0.29639066,0.0139,0.0017
+[H]C1=C(C#N)C([H])([H])C([H])([H])C1=O,0.13233081,0.2211959,4.403e-05,0.47531083,0.12294235,0.20240395,2.026e-05,0.36237434,0.12294235,0.20240395,2.026e-05,0.36237434,0.13408359,0.20355819,0.0001,0.4094
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C1([H])C([H])([H])C32[H],0.28906557,0.30498102,0.01889142,0.00910867,0.30334885,0.3243621,0.01644726,0.00940677,0.30334885,0.3243621,0.01644726,0.00940677,0.29334781,0.31227004,0.0192,0.0036
+[H]C(=O)C1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.1598223,0.2355403,8.61e-06,0.00209312,0.15299546,0.20990492,5.091e-05,0.00189993,0.15299546,0.20990492,5.091e-05,0.00189993,0.15455296,0.2287131,0.0,0.0017
+[H]C#CC1([H])N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H],0.23285009,0.24208816,0.024286,0.0938007,0.21653408,0.22800104,0.02263124,0.05870339,0.21653408,0.22800104,0.02263124,0.05870339,0.21922075,0.23255708,0.0137,0.0514
+[H]OC([H])([H])c1nnc([H])nc1[H],0.11946532,0.1935281,0.00550414,0.05295318,0.11251391,0.14659773,0.00527924,3.05e-05,0.11251391,0.14659773,0.00527924,3.05e-05,0.12195631,0.16032996,0.0053,0.0
+[H]N(C(=O)OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26463403,0.26750727,0.01366305,0.00576756,0.26160447,0.27816947,0.00290758,0.01393392,0.26160447,0.27816947,0.00290758,0.01393392,0.26145675,0.26616801,0.0041,0.0091
+[H]c1nnno1,0.22239691,0.23592059,0.00114065,0.0066263,0.21113994,0.22091062,3.296e-05,0.00948937,0.21113994,0.22091062,3.296e-05,0.00948937,0.22171603,0.22470008,0.0002,0.0089
+[H]N=C([H])OC([H])(C#CC([H])([H])[H])C([H])([H])[H],0.23594525,0.26094117,0.00151563,0.00202493,0.22755824,0.23445259,0.00074075,0.00022993,0.22755824,0.23445259,0.00074075,0.00022993,0.22837868,0.23267468,0.0008,0.0001
+[H]C([H])([H])C12OC3([H])C4([H])C3([H])C1([H])C42[H],0.2589652,0.2661937,0.01222153,0.00135779,0.27146739,0.27457397,0.00242912,0.0035066,0.27146739,0.27457397,0.00242912,0.0035066,0.26392263,0.26741749,0.0005,0.0034
+[H]OC([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.26609114,0.26884376,0.00116786,0.03141167,0.27831214,0.28335617,0.00068628,0.02413062,0.27831214,0.28335617,0.00068628,0.02413062,0.26266213,0.27999311,0.0004,0.0247
+[H]N1C2([H])C([H])(C#N)C3([H])C1([H])C23[H],0.22861572,0.2496531,0.00078222,0.00016395,0.22489083,0.25219323,0.00556173,0.00795495,0.22489083,0.25219323,0.00556173,0.00795495,0.23127453,0.25534901,0.0007,0.0068
+[H]C#CC#CC1(C([H])([H])[H])OC1([H])[H],0.19678785,0.20696209,0.00254711,0.00148379,0.1686255,0.17862401,0.00165956,0.00092778,0.1686255,0.17862401,0.00165956,0.00092778,0.16790399,0.17716482,0.0015,0.0003
+[H]N(C(=O)N([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.24139533,0.24977133,0.00057817,0.00119549,0.24627203,0.25528971,0.00055267,0.00258717,0.24627203,0.25528971,0.00055267,0.00258717,0.23928588,0.24588606,0.0008,0.0006
+[H]OC1([H])C([H])(N([H])[H])C1(C#N)C([H])([H])[H],0.24225731,0.26959514,0.00653794,0.01092349,0.23945946,0.25875518,0.00099961,0.00961593,0.23945946,0.25875518,0.00099961,0.00961593,0.24066031,0.25613545,0.0036,0.0032
+[H]C(=O)OC([H])([H])C(=O)C([H])([H])[H],0.1715308,0.21949895,7.864e-05,0.00192981,0.165889,0.211647,6.583e-05,0.00251525,0.165889,0.211647,6.583e-05,0.00251525,0.16698526,0.21176799,0.0001,0.0019
+[H]OC1([H])C([H])([H])C([H])([H])C1(C([H])=O)C([H])([H])[H],0.16061315,0.26056249,0.00038455,0.00222853,0.15623392,0.22863905,0.00046505,0.0083136,0.15623392,0.22863905,0.00046505,0.0083136,0.15617361,0.25648824,0.0002,0.005
+[H]C1([H])N2C3([H])C1([H])C1([H])C2([H])C31[H],0.23637698,0.24245418,0.0073159,0.00209318,0.25574047,0.26531333,0.00718782,0.00287763,0.25574047,0.26531333,0.00718782,0.00287763,0.24726416,0.25686676,0.0076,0.0032
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])C(=O)C12[H],0.15824336,0.23945628,0.00021276,0.01841219,0.15345241,0.21509618,0.00030264,0.01106044,0.15345241,0.21509618,0.00030264,0.01106044,0.15463014,0.24317396,0.0001,0.0163
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C2([H])C([H])([H])C12[H],0.26942629,0.28591058,0.01047967,0.03577133,0.27597508,0.29560621,0.00617685,0.03260744,0.27597508,0.29560621,0.00617685,0.03260744,0.27736921,0.29371531,0.0081,0.0123
+[H]Oc1nc([H])n(C([H])=O)n1,0.18372519,0.19976023,0.00169443,0.22629257,0.17399559,0.19076841,0.00157013,0.14635349,0.17399559,0.19076841,0.00157013,0.14635349,0.17960865,0.20118418,0.0014,0.1925
+[H]C1=C2C([H])([H])N3C([H])(C1=O)C23[H],0.11903822,0.13649273,0.0084604,0.04246441,0.12003969,0.13905686,0.00808875,0.02794899,0.12003969,0.13905686,0.00808875,0.02794899,0.12734376,0.14562655,0.0187,0.0355
+[H]C([H])([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.21587426,0.2455744,0.00031121,0.02283277,0.21298086,0.25915911,0.00052472,0.26299613,0.21298086,0.25915911,0.00052472,0.26299613,0.21337393,0.25038785,0.0003,0.0295
+[H]C1([H])OC23C([H])([H])N4C2([H])C1([H])C43[H],0.2527677,0.26016487,0.0664876,0.01703531,0.27836789,0.28059711,0.02741587,0.006593,0.27836789,0.28059711,0.02741587,0.006593,0.2639998,0.26538893,0.0487,0.0039
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C1([H])C([H])([H])C1([H])[H],0.2780791,0.28741234,0.00152248,0.00158079,0.27972186,0.28988385,0.00070635,0.00104048,0.27972186,0.28988385,0.00070635,0.00104048,0.27422347,0.28440303,0.0008,0.0006
+[H]c1nn(C([H])([H])[H])c(C([H])([H])C([H])([H])[H])c1[H],0.23524117,0.25416396,0.0771693,0.15345404,0.24308674,0.24862325,0.10710155,0.14603289,0.24308674,0.24862325,0.10710155,0.14603289,0.23961663,0.245118,0.1492,0.1038
+[H]C([H])([H])C12N3C([H])(C([H])([H])C31[H])C2([H])[H],0.26624397,0.27049307,0.00241329,0.03763818,0.28492781,0.28594306,0.01835135,0.02428648,0.28492781,0.28594306,0.01835135,0.02428648,0.27566404,0.28129036,0.0183,0.0238
+[H]C#CC([H])(N([H])[H])C([H])([H])C#N,0.25421883,0.26981771,0.01581623,0.00212693,0.23472989,0.24678115,0.00188027,0.01936644,0.23472989,0.24678115,0.00188027,0.01936644,0.23944758,0.2476978,0.0006,0.0042
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])(O[H])C1([H])[H],0.25048123,0.26819088,0.05703671,0.00296396,0.23533384,0.25262458,0.03742226,0.01006697,0.23533384,0.25262458,0.03742226,0.01006697,0.24619843,0.26230933,0.1217,0.1184
+[H]C1=C([H])C([H])([H])C2(C1=O)C([H])([H])C2([H])[H],0.14797667,0.23133017,0.00016259,0.18246134,0.14273719,0.21986978,0.0001022,0.11902056,0.14273719,0.21986978,0.0001022,0.11902056,0.15019449,0.2276143,0.0002,0.2531
+[H]N([H])C(=O)C#CC([H])([H])C#N,0.18990457,0.24980684,6.67e-06,0.00024151,0.17944997,0.2216964,9.329e-05,0.00043076,0.17944997,0.2216964,9.329e-05,0.00043076,0.18529377,0.22077157,0.0,0.0002
+[H]C(=O)C12C([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.15867564,0.23032387,0.00026084,0.20821262,0.15498409,0.22254873,0.00018003,0.07101519,0.15498409,0.22254873,0.00018003,0.07101519,0.15583551,0.22793402,0.0002,0.1654
+[H]N1C2([H])C1([H])C1(OC([H])([H])[H])C([H])([H])C21[H],0.22481858,0.24559579,0.00197201,0.00082572,0.23532167,0.24809703,0.00123749,0.00056372,0.23532167,0.24809703,0.00123749,0.00056372,0.2275996,0.24687094,0.0019,0.0006
+[H]C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.26649201,0.27149899,0.0106231,0.00421408,0.27721582,0.28183762,0.00919832,0.00127418,0.27721582,0.28183762,0.00919832,0.00127418,0.26997157,0.27439251,0.014,0.0005
+[H]N([H])c1noc(C#N)n1,0.1826877,0.20850559,0.07984625,0.00597431,0.1708553,0.1950722,0.05030606,0.00521424,0.1708553,0.1950722,0.05030606,0.00521424,0.18594791,0.20636951,0.0741,0.0046
+[H]N(C(=O)C([H])([H])[H])C(=O)C([H])([H])[H],0.17850358,0.27971197,0.00105902,0.00321381,0.16912053,0.19979073,0.0010381,0.0,0.16912053,0.19979073,0.0010381,0.0,0.17356706,0.20144878,0.001,0.0
+[H]C([H])([H])C([H])([H])C#CC#CC#N,0.17497905,0.18169344,1.58e-06,0.00055232,0.14385554,0.15071994,3.7e-06,0.00038431,0.14385554,0.15071994,3.7e-06,0.00038431,0.14438442,0.15053259,0.0,0.0003
+[H]OC1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C21C([H])([H])[H],0.25255656,0.26736931,0.00753494,0.04698327,0.26592275,0.27923101,0.00309868,0.04253244,0.26592275,0.27923101,0.00309868,0.04253244,0.25354095,0.26970697,0.0028,0.0455
+[H]C(=O)C1([H])N([H])C1([H])C#CC([H])([H])[H],0.16095538,0.23992922,0.00049306,0.07484622,0.15329898,0.20498587,0.00117806,0.04875563,0.15329898,0.20498587,0.00117806,0.04875563,0.15548272,0.22172338,0.0005,0.0585
+[H]OC1([H])C2([H])C([H])([H])C3([H])C2([H])C13C([H])([H])[H],0.25822718,0.27942815,0.00530988,0.01467526,0.27438353,0.29093811,0.00658556,0.00714099,0.27438353,0.29093811,0.00658556,0.00714099,0.25976261,0.28233404,0.0033,0.0067
+[H]c1noc([H])c1C(=O)C([H])([H])[H],0.15600046,0.22917327,0.00016027,0.188063,0.1479435,0.21707315,0.00011466,0.00060919,0.1479435,0.21707315,0.00011466,0.00060919,0.15432879,0.22141101,0.0002,0.1803
+[H]C(=O)N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.21749151,0.26616911,0.00087704,0.22299443,0.21373797,0.2748904,0.00121645,0.20396885,0.21373797,0.2748904,0.00121645,0.20396885,0.2123082,0.26980987,0.001,0.182
+[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.147453,0.2317479,0.00025561,0.29088435,0.14292272,0.22051583,0.00018251,0.24245957,0.14292272,0.22051583,0.00018251,0.24245957,0.1486841,0.21963234,0.0003,0.2648
+[H]C#CC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])O[H],0.26847675,0.27119714,0.00641108,6.02e-06,0.24979497,0.26066525,3.125e-05,0.00647949,0.24979497,0.26066525,3.125e-05,0.00647949,0.24272929,0.25209302,0.0,0.0033
+[H]C1([H])C([H])([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H],0.25789714,0.27251821,0.00018729,0.02668204,0.27196199,0.29127054,0.00099549,0.00761835,0.27196199,0.29127054,0.00099549,0.00761835,0.27159221,0.28687626,0.0004,0.0114
+[H]C(=O)C#CC1(C([H])([H])[H])OC1([H])[H],0.1474943,0.20754567,0.00022386,0.0218472,0.13778417,0.17818513,0.00017293,0.00709361,0.13778417,0.17818513,0.00017293,0.00709361,0.14331502,0.18021502,0.0003,0.0025
+[H]C([H])([H])OC(=O)C([H])([H])C(=O)C([H])([H])[H],0.16846356,0.22129956,0.00077651,0.00313243,0.16270119,0.21416635,0.0011624,0.00565255,0.16270119,0.21416635,0.0011624,0.00565255,0.16444956,0.21668137,0.0005,0.0029
+[H]C#CC1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.23071933,0.24621136,0.00504976,0.08745426,0.21436388,0.2296893,0.0031073,0.08997237,0.21436388,0.2296893,0.0031073,0.08997237,0.21580674,0.23180004,0.002,0.0544
+[H]N1C2([H])C([H])([H])C([H])(N3C([H])([H])C3([H])[H])C12[H],0.23356304,0.25305584,0.00664624,0.01986431,0.2412125,0.26434278,0.00566302,0.01208391,0.2412125,0.26434278,0.00566302,0.01208391,0.2370405,0.25981406,0.0045,0.0168
+[H]N=C1N([H])C([H])(C([H])([H])[H])C12OC2([H])[H],0.22716353,0.2401427,0.02466357,0.06191804,0.2212239,0.24814312,0.00636702,0.07345491,0.2212239,0.24814312,0.00636702,0.07345491,0.22412679,0.24100208,0.0092,0.0498
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])OC1([H])C2([H])[H],0.25922712,0.27291455,0.02373717,0.00100355,0.28118225,0.29667245,0.01053312,0.00811241,0.28118225,0.29667245,0.01053312,0.00811241,0.28062887,0.29415998,0.016,0.0018
+[H]N=C([H])OC([H])([H])C#N,0.23410169,0.27637713,0.00190433,0.13051414,0.22531313,0.25348562,0.00122708,0.0039782,0.22531313,0.25348562,0.00122708,0.0039782,0.2259275,0.26736604,0.0012,0.0004
+[H]C(=O)N1C([H])([H])C1([H])C([H])([H])[H],0.19526313,0.24819451,0.0061223,0.21278237,0.1909857,0.25624063,0.00364623,0.18616322,0.1909857,0.25624063,0.00364623,0.18616322,0.19088702,0.25260384,0.0038,0.1829
+[H]OC(C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26606992,0.3102482,0.01437181,0.00117698,0.2755134,0.31409727,0.0060932,0.00047454,0.2755134,0.31409727,0.0060932,0.00047454,0.26949383,0.31431331,0.0084,0.0006
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.16370095,0.26673013,0.00017251,0.00638813,0.1591695,0.21631858,0.00011318,0.00093093,0.1591695,0.21631858,0.00011318,0.00093093,0.15862479,0.25431268,0.0002,0.0023
+[H]N=C(C(=O)C([H])([H])[H])N([H])C([H])([H])[H],0.141682,0.17357345,0.00083041,0.06794934,0.1338105,0.15489582,0.00045012,0.03526573,0.1338105,0.15489582,0.00045012,0.03526573,0.14015825,0.16982598,0.0006,0.0508
+[H]c1c(C([H])([H])[H])c(C#N)nn1[H],0.21990463,0.24832796,0.08157781,0.1178308,0.21976239,0.23552862,0.08970632,0.00473504,0.21976239,0.23552862,0.08970632,0.00473504,0.22120889,0.23401603,0.1257,0.0777
+[H]OC([H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.27255049,0.31387838,0.00450903,6.754e-05,0.2759534,0.28386989,0.00461356,5.088e-05,0.2759534,0.28386989,0.00461356,5.088e-05,0.27247052,0.28014378,0.0005,0.0
+[H]C([H])([H])C12OC1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H],0.26901819,0.28520752,0.00254126,0.01591702,0.28326613,0.29612673,0.00297673,0.02864937,0.28326613,0.29612673,0.00297673,0.02864937,0.28288161,0.29423715,0.002,0.0298
+[H]OC1([H])C([H])([H])C2([H])C1([H])C2(O[H])C([H])([H])[H],0.25525114,0.26055355,0.00217489,0.00755262,0.26642313,0.27439771,0.0047958,0.0048046,0.26642313,0.27439771,0.0047958,0.0048046,0.25556216,0.26005293,0.0018,0.0055
+[H]c1onc(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.23450971,0.24898344,0.08432994,0.00631029,0.23853633,0.23973425,0.0901166,0.01048636,0.23853633,0.23973425,0.0901166,0.01048636,0.23281065,0.24455941,0.1059,0.0052
+[H]C([H])([H])C1([H])C([H])([H])C2(C1([H])[H])C([H])([H])C2([H])C([H])([H])[H],0.28269933,0.29308393,0.01733589,0.0073148,0.29362404,0.30100655,0.01806802,0.02448533,0.29362404,0.30100655,0.01806802,0.02448533,0.28386281,0.29359771,0.0179,0.0043
+[H]C([H])([H])OC([H])([H])C([H])(C#N)OC([H])([H])[H],0.27105688,0.27673503,0.00364237,0.00483961,0.2457104,0.26138435,0.00259219,0.00117386,0.2457104,0.26138435,0.00259219,0.00117386,0.2602918,0.27297399,0.0024,0.0015
+[H]C#Cc1oc([H])c(C([H])([H])[H])c1[H],0.2034467,0.22266594,0.38541678,5.79e-06,0.1920383,0.2013575,0.38121535,4.818e-05,0.1920383,0.2013575,0.38121535,4.818e-05,0.18812715,0.20130545,0.3705,0.0
+[H]c1noc([H])c1N1C([H])([H])C1([H])[H],0.20489819,0.24748177,0.05621509,0.00751011,0.20082825,0.23676186,0.05080214,0.0072868,0.20082825,0.23676186,0.05080214,0.0072868,0.20479297,0.24044349,0.0616,0.0062
+[H]C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2191471,0.28820561,0.00110972,0.21943872,0.21371586,0.29339802,0.00130543,0.16030356,0.21371586,0.29339802,0.00130543,0.16030356,0.21140784,0.29099218,0.0011,0.1804
+[H]OC1([H])C([H])([H])C([H])(C#CC([H])([H])[H])C1([H])[H],0.26359614,0.26767248,0.00033853,0.00689911,0.2388995,0.24841869,6.529e-05,0.00505968,0.2388995,0.24841869,6.529e-05,0.00505968,0.2371287,0.24554429,0.0,0.0041
+[H]c1nc([H])c(N([H])C([H])([H])[H])o1,0.20745684,0.21696684,0.17583743,0.04159136,0.20576295,0.2260102,0.20145562,0.0080222,0.20576295,0.2260102,0.20145562,0.0080222,0.20259903,0.21130862,0.1649,0.0525
+[H]C1=NC([H])([H])C(=O)N1C([H])([H])[H],0.18923917,0.21167953,0.00321541,0.13675393,0.18448028,0.21683233,0.00373283,0.1064515,0.18448028,0.21683233,0.00373283,0.1064515,0.1894685,0.21418977,0.003,0.1088
+[H]OC([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.17619249,0.24352514,8.509e-05,0.03255483,0.17269977,0.21072642,0.00014551,0.02255136,0.17269977,0.21072642,0.00014551,0.02255136,0.17333554,0.23659216,0.0001,0.0281
+[H]N1C(=O)C2([H])C([H])([H])C2([H])C1([H])[H],0.21309917,0.2581486,0.0015604,0.08281174,0.20862232,0.26630951,0.00169675,0.08773508,0.20862232,0.26630951,0.00169675,0.08773508,0.21001137,0.26169195,0.0012,0.0222
+[H]C1=C([H])C([H])([H])N([H])C(=O)OC1([H])[H],0.23740823,0.2493296,0.0082699,0.01907588,0.22891401,0.23351849,0.01540397,0.00402842,0.22891401,0.23351849,0.01540397,0.00402842,0.23375878,0.24779335,0.0041,0.0624
+[H]OC([H])([H])C#CC([H])([H])OC([H])([H])C([H])([H])[H],0.25244784,0.2605095,0.0004066,0.00934655,0.2316784,0.24152048,2.9e-07,0.00205619,0.2316784,0.24152048,2.9e-07,0.00205619,0.22927904,0.23948433,0.0001,0.0011
+[H]N1C([H])([H])C(=O)C12C([H])([H])OC2([H])[H],0.15998669,0.19869987,2.111e-05,0.00506127,0.15446803,0.17962855,5.38e-06,0.00270053,0.15446803,0.17962855,5.38e-06,0.00270053,0.15576202,0.19792819,0.0,0.0035
+[H]OC([H])(c1c([H])nn([H])c1[H])C([H])([H])[H],0.23542374,0.25894445,0.04112043,0.00933927,0.24287998,0.24955247,0.04841635,0.01567423,0.24287998,0.24955247,0.04841635,0.01567423,0.23977465,0.2533278,0.0744,0.008
+[H]OC12C([H])([H])C1([H])N(C([H])([H])[H])C2([H])C([H])([H])[H],0.220089,0.23724899,0.01767763,0.00729617,0.23106361,0.24972228,0.01094646,0.00840723,0.23106361,0.24972228,0.01094646,0.00840723,0.23033742,0.2448828,0.0142,0.0054
+[H]ON=C1C([H])([H])C([H])=C([H])C1([H])O[H],0.21782433,0.23501031,0.0065969,0.13277993,0.20735976,0.2212393,0.00749947,0.03058553,0.20735976,0.2212393,0.00749947,0.03058553,0.21421549,0.23396458,0.0046,0.0615
+[H]C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16949562,0.25501435,3.312e-05,0.02478281,0.16492894,0.27445117,3.615e-05,0.0152943,0.16492894,0.27445117,3.615e-05,0.0152943,0.16583133,0.26829947,0.0,0.021
+[H]C(=O)C([H])(C([H])([H])[H])C(F)(F)F,0.16142383,0.30748849,0.00011263,0.03931021,0.15515064,0.29685745,0.00012115,0.00610478,0.15515064,0.29685745,0.00012115,0.00610478,0.15586859,0.31264856,0.0001,0.016
+[H]C#Cc1c(C([H])([H])[H])c([H])c([H])n1[H],0.20775573,0.21437709,0.37870643,0.0001675,0.19523092,0.19733656,3.097e-05,0.36994452,0.19523092,0.19733656,3.097e-05,0.36994452,0.19325,0.19541821,0.3652,0.0
+[H]C1([H])OC2([H])C3([H])OC3([H])C([H])([H])C12[H],0.24660815,0.26835256,0.00177497,0.00939736,0.25685533,0.27651731,0.00066891,0.00713112,0.25685533,0.27651731,0.00066891,0.00713112,0.25511014,0.28185998,0.0009,0.0074
+[H]C([H])([H])C([H])([H])C#CC1([H])C([H])([H])C1([H])C([H])([H])[H],0.24851511,0.26524724,0.00593804,0.02938997,0.22636381,0.24156286,0.00414631,0.01865037,0.22636381,0.24156286,0.00414631,0.01865037,0.22504919,0.23939613,0.0034,0.0174
+[H]c1c(N([H])[H])c([H])n([H])c1[H],0.2062408,0.21144609,0.00492112,0.00130858,0.21363705,0.21520872,0.00093988,0.06562453,0.21363705,0.21520872,0.00093988,0.06562453,0.20110701,0.20658266,0.0047,0.0007
+[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27010801,0.30826034,0.03922757,0.00908905,0.28471107,0.30693882,0.05014185,0.00286207,0.28471107,0.30693882,0.05014185,0.00286207,0.27614546,0.31050975,0.0396,0.0128
+[H]N1C2([H])C3([H])OC([H])([H])C2(C([H])([H])[H])C13[H],0.24750076,0.25880602,0.02923387,0.00041189,0.26348732,0.27912511,0.01736093,0.00208882,0.26348732,0.27912511,0.01736093,0.00208882,0.25115959,0.27045666,0.0221,0.0009
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+[H]OC1([H])C([H])([H])OC([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.2546085,0.26898658,0.01246349,0.00418456,0.26237418,0.28174806,0.01197577,0.00286742,0.26237418,0.28174806,0.01197577,0.00286742,0.26262538,0.27130557,0.0115,0.0051
+[H]N=C1OC(=O)C([H])([H])N([H])C1([H])[H],0.20113078,0.23276827,0.00191858,0.00919153,0.18537459,0.21448111,0.00353779,0.0091213,0.18537459,0.21448111,0.00353779,0.0091213,0.19569383,0.22651182,0.0018,0.0095
+[H]C([H])([H])C([H])([H])C#CC1([H])C([H])([H])C1([H])[H],0.25268674,0.26631773,0.0013626,0.06001126,0.22980221,0.24246939,0.00093529,0.03171046,0.22980221,0.24246939,0.00093529,0.03171046,0.22793402,0.24007599,0.0007,0.0284
+[H]C#CC(C#N)(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26937849,0.28255481,0.00094156,0.00365434,0.24399158,0.25703742,0.00100755,0.00496028,0.24399158,0.25703742,0.00100755,0.00496028,0.24046921,0.25150503,0.0006,0.0029
+[H]C([H])([H])C12C([H])([H])C3(C([H])([H])[H])C1([H])OC23[H],0.24110776,0.26514488,0.00010033,0.00086932,0.26646379,0.28664318,0.00034878,9.526e-05,0.26646379,0.28664318,0.00034878,9.526e-05,0.2587667,0.28151821,0.0001,0.0001
+[H]c1nc([H])c(C#N)nc1[H],0.15004122,0.17010682,0.00337769,0.00128284,0.14209831,0.16316503,0.00303236,0.00160249,0.14209831,0.16316503,0.00303236,0.00160249,0.15029739,0.17493414,0.0035,0.0011
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.266341,0.27672192,0.0085261,0.0118052,0.27683492,0.29141713,0.00750181,0.01634297,0.27683492,0.29141713,0.00750181,0.01634297,0.26793566,0.28029445,0.0062,0.0106
+[H]C#CC([H])([H])OC1(C([H])([H])[H])C([H])([H])C1([H])[H],0.25865779,0.27243348,0.00021912,0.00214931,0.23674908,0.25663229,0.00033059,0.01106597,0.23674908,0.25663229,0.00033059,0.01106597,0.23175595,0.24995789,0.0001,0.0048
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])C([H])([H])[H],0.31049876,0.3215019,0.00319784,0.02154696,0.32162871,0.33460421,0.0117776,0.02957686,0.32162871,0.33460421,0.0117776,0.02957686,0.31255301,0.32400043,0.007,0.0182
+[H]C(=O)C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H],0.16207141,0.24978835,4.208e-05,0.00850188,0.15721834,0.21549582,1.044e-05,0.00724048,0.15721834,0.21549582,1.044e-05,0.00724048,0.15690492,0.23781223,0.0001,0.0073
+[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27146175,0.28368084,0.00033321,0.00339396,0.25072336,0.26204175,0.00016575,0.00268667,0.25072336,0.26204175,0.00016575,0.00268667,0.24374358,0.25352257,0.0001,0.0021
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.33160791,0.338842,0.01509211,0.0014572,0.33438589,0.33787553,0.0027349,0.00064567,0.33438589,0.33787553,0.0027349,0.00064567,0.32453329,0.32736667,0.0046,0.0091
+[H]c1nonc([H])c1=NC([H])([H])[H],0.17686122,0.19223114,0.06940393,0.32986584,0.13639247,0.16874942,0.00177521,0.00167336,0.13639247,0.16874942,0.00177521,0.00167336,0.14698995,0.18172541,0.0017,0.0531
+[H]C1=C(C([H])([H])[H])C2([H])OC2([H])C([H])([H])C1([H])[H],0.23381322,0.25124026,0.03441304,0.13771278,0.22766729,0.23908523,0.02782896,0.12785879,0.22766729,0.23908523,0.02782896,0.12785879,0.23474367,0.24814614,0.1802,0.014
+[H]c1oc([H])c([H])c(=O)c1[H],0.21382314,0.21608656,0.03109283,0.25938434,0.14634392,0.18281921,0.0,4.124e-05,0.14634392,0.18281921,0.0,4.124e-05,0.1552218,0.20551325,0.0,0.0002
+[H]N([H])c1nn(C([H])([H])[H])c(=O)n1[H],0.21158723,0.23205798,0.00858172,0.15848859,0.22300247,0.23583403,0.05411847,0.1166884,0.22300247,0.23583403,0.05411847,0.1166884,0.21431839,0.23354196,0.0123,0.1615
+[H]C1([H])N=C2OC3([H])C2([H])C3([H])C1([H])[H],0.16470784,0.18712383,0.0102132,0.01285395,0.16053975,0.18755962,0.00733549,0.01018663,0.16053975,0.18755962,0.00733549,0.01018663,0.16267824,0.19401806,0.0089,0.0129
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])O[H],0.26391931,0.26871454,0.00220453,0.00520142,0.274915,0.28058295,0.00652909,0.00106423,0.274915,0.28058295,0.00652909,0.00106423,0.26057109,0.26535218,0.0021,0.0027
+[H]OC1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])OC([H])([H])[H],0.2638743,0.27060739,0.00720891,0.04612321,0.27537201,0.28221974,0.00427568,0.06623972,0.27537201,0.28221974,0.00427568,0.06623972,0.26241591,0.27604256,0.0043,0.0493
+[H]C1([H])C(=O)C2([H])C([H])([H])C3([H])C1([H])C23[H],0.16409325,0.25008245,0.00010122,0.00226244,0.16043754,0.2330049,8.914e-05,0.00160958,0.16043754,0.2330049,8.914e-05,0.00160958,0.16151696,0.24747363,0.0001,0.0027
+[H]N=C([H])N(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.1919935,0.22270696,0.00018776,0.00306361,0.18597586,0.21254085,0.00028309,0.00244718,0.18597586,0.21254085,0.00028309,0.00244718,0.18840277,0.21665197,0.0003,0.002
+[H]N1C2([H])C(=O)OC([H])([H])C([H])([H])C12[H],0.20048427,0.25075063,0.00101539,0.00205508,0.19273321,0.23701634,0.00096232,0.00512681,0.19273321,0.23701634,0.00096232,0.00512681,0.19632225,0.2463785,0.0007,0.006
+[H]N=C([H])N([H])c1c([H])nn([H])c1[H],0.21144642,0.23577979,1.605e-05,0.00018191,0.20982869,0.21843296,0.25885037,9.05e-06,0.20982869,0.21843296,0.25885037,9.05e-06,0.20754549,0.2098607,0.0001,0.2986
+[H]OC1([H])C2([H])N([H])C1([H])C2([H])C([H])=O,0.15128643,0.23161709,0.00096631,0.02001329,0.14576607,0.19878335,0.00074332,0.00175137,0.14576607,0.19878335,0.00074332,0.00175137,0.14802996,0.23183679,0.0005,0.0039
+[H]C#CC([H])([H])c1noc([H])n1,0.23078316,0.26406439,0.00538667,0.03224928,0.22086535,0.22463541,0.00439772,0.003402,0.22086535,0.22463541,0.00439772,0.003402,0.22891522,0.23839287,0.0047,0.0009
+[H]C([H])([H])OC1([H])C([H])([H])OC1([H])[H],0.25759597,0.27152435,0.00045347,0.01292439,0.26983164,0.28264135,0.00449458,0.01471267,0.26983164,0.28264135,0.00449458,0.01471267,0.26263273,0.2764909,0.001,0.0132
+[H]c1nn([H])c2c1OC([H])([H])O2,0.20685004,0.21267661,0.11361072,0.00690378,0.21498466,0.22955968,0.11521039,0.00734261,0.21498466,0.22955968,0.11521039,0.00734261,0.21122777,0.21769565,0.1207,0.0032
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])=O,0.21676672,0.25741649,0.00106237,0.04557669,0.21305622,0.26744866,0.00141938,0.06521342,0.21305622,0.26744866,0.00141938,0.06521342,0.21154014,0.25662421,0.0012,0.0152
+[H]C(=O)C1([H])OC([H])=NC1([H])[H],0.16338167,0.24093841,0.00014969,0.00481884,0.15641414,0.20529931,0.00011748,0.00014529,0.15641414,0.20529931,0.00011748,0.00014529,0.15738266,0.22575846,0.0001,0.0013
+[H]OC([H])([H])C(O[H])(C([H])=O)C([H])([H])C([H])([H])[H],0.16082605,0.25342377,0.00015188,0.00603096,0.15568474,0.21072479,0.00016649,0.00322646,0.15568474,0.21072479,0.00016649,0.00322646,0.15619198,0.23755866,0.0001,0.0042
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H],0.26387699,0.27479696,0.00125694,0.02378831,0.27540857,0.2834262,0.00475476,0.02112158,0.27540857,0.2834262,0.00475476,0.02112158,0.26075484,0.27765218,0.0012,0.0207
+[H]Oc1nc(N([H])[H])n([H])c1C([H])([H])[H],0.19243663,0.21199646,0.00257802,0.17944122,0.20182619,0.21109125,0.01779045,0.17946708,0.20182619,0.21109125,0.01779045,0.17946708,0.18989111,0.20822168,0.0023,0.1646
+[H]OC([H])([H])C([H])(C#N)N([H])C([H])([H])[H],0.24606181,0.26939768,0.00215778,0.01606587,0.22917562,0.23926383,0.00310776,0.00681923,0.22917562,0.23926383,0.00310776,0.00681923,0.24052801,0.25863808,0.0024,0.0072
+[H]OC(C#N)(C([H])=O)C([H])=O,0.15361796,0.1708655,0.0044183,0.00160077,0.14378343,0.16427502,0.00561608,0.00173975,0.14378343,0.16427502,0.00561608,0.00173975,0.14768819,0.16492362,0.0025,0.0013
+[H]OC1([H])C([H])([H])C([H])(C#N)C1([H])C([H])([H])[H],0.26372665,0.29835257,0.00544249,0.00877493,0.2729266,0.2748339,0.00337513,0.00222556,0.2729266,0.2748339,0.00337513,0.00222556,0.26335669,0.27331943,0.0038,0.0004
+[H]C(=Nc1nc([H])no1)N([H])[H],0.1958839,0.20118554,0.60127637,0.00236021,0.19047472,0.19672364,0.00136738,0.49828764,0.19047472,0.19672364,0.00136738,0.49828764,0.19593638,0.19792084,0.4856,0.0012
+[H]OC([H])([H])C([H])([H])c1onnc1[H],0.21892106,0.22210264,0.00789752,0.14327922,0.20518505,0.22454583,0.0081001,0.1588587,0.20518505,0.22454583,0.0081001,0.1588587,0.20847157,0.21929792,0.0075,0.1627
+[H]N(C(=O)OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.26480387,0.27116751,8.961e-05,0.00034056,0.26511733,0.28198901,0.00029681,0.00476196,0.26511733,0.28198901,0.00029681,0.00476196,0.26252983,0.26472009,0.0004,0.0001
+[H]C([H])([H])C12OC3([H])C1([H])OC32[H],0.23217273,0.23284507,9.1e-07,0.00033503,0.25102657,0.2514719,0.00302062,0.00319227,0.25102657,0.2514719,0.00302062,0.00319227,0.24604776,0.24689299,0.0005,0.0001
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])OC([H])([H])C1([H])[H],0.26233112,0.27246578,0.01599751,0.01462295,0.26481105,0.28068605,0.01437472,0.0072496,0.26481105,0.28068605,0.01437472,0.0072496,0.26722272,0.27689882,0.0141,0.0128
+[H]OC([H])(C#N)C([H])([H])N(C([H])([H])[H])C([H])([H])[H],0.24244711,0.27213998,0.01599861,0.07242009,0.24061274,0.25719161,0.0040325,0.03468006,0.24061274,0.25719161,0.0040325,0.03468006,0.24618373,0.26388221,0.0095,0.0158
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=O,0.14014013,0.23376785,0.00015332,0.35854276,0.13277957,0.21964653,6.732e-05,0.27495697,0.13277957,0.21964653,6.732e-05,0.27495697,0.14134158,0.22102514,0.0002,0.3344
+[H]OC1([H])C([H])([H])N=C([H])OC1([H])[H],0.22842674,0.26682265,0.00601265,0.0926052,0.21792022,0.26589397,0.00637463,0.08832317,0.21792022,0.26589397,0.00637463,0.08832317,0.22003659,0.26371316,0.0056,0.1092
+[H]N1C(=O)C([H])([H])C([H])(N([H])[H])C1=O,0.19172244,0.20843575,0.0011937,0.00063168,0.17987442,0.19693027,0.00202738,0.00095297,0.17987442,0.19693027,0.00202738,0.00095297,0.18799485,0.20322744,0.0012,0.0005
+[H]C([H])([H])C12C(=NC([H])([H])C1([H])[H])OC2([H])[H],0.22099247,0.24762633,0.0050678,0.08836744,0.21565602,0.25164897,0.00356232,0.09123013,0.21565602,0.25164897,0.00356232,0.09123013,0.21747516,0.24880028,0.0068,0.0901
+[H]OC12C([H])([H])OC([H])(OC1([H])[H])C2([H])[H],0.25579998,0.27066615,0.01439686,6.08e-05,0.26596674,0.28272883,0.00297707,2.27e-05,0.26596674,0.28272883,0.00297707,2.27e-05,0.26039469,0.27936102,0.0074,0.0002
+[H]C([H])([H])C([H])([H])C12N3C([H])([H])C3([H])C1([H])C2([H])[H],0.24401606,0.25124849,0.00699809,0.00527175,0.25230229,0.26199134,0.01599194,0.00151445,0.25230229,0.26199134,0.01599194,0.00151445,0.24761695,0.25825221,0.0062,0.0053
+[H]C(=O)C1([H])C2([H])OC1(C([H])([H])[H])C2([H])[H],0.15055881,0.2147194,6.277e-05,0.00041253,0.14468987,0.2004194,2.683e-05,0.00080665,0.14468987,0.2004194,2.683e-05,0.00080665,0.14737214,0.22176013,0.0001,0.0007
+[H]C1([H])C2([H])N3C1([H])C1([H])OC2([H])C31[H],0.20296784,0.23146952,0.00287457,0.00152631,0.22146065,0.25142296,0.0009908,0.00140495,0.22146065,0.25142296,0.0009908,0.00140495,0.22019828,0.24779335,0.0024,0.0018
+[H]C([H])([H])C(=O)OC1([H])C([H])([H])C1([H])C([H])([H])[H],0.2229458,0.27714039,0.0013536,0.14467926,0.21626816,0.26095865,0.001824,0.09046099,0.21626816,0.26095865,0.001824,0.09046099,0.21726201,0.2749217,0.0013,0.101
+[H]C([H])([H])OC1([H])C([H])([H])C2([H])N(C([H])([H])[H])C12[H],0.25785818,0.26893833,0.02876976,0.00157337,0.26770133,0.280496,0.02063914,0.00873983,0.26770133,0.280496,0.02063914,0.00873983,0.26600264,0.27393315,0.0218,0.0028
+[H]N1C2([H])C3([H])C(=O)C([H])(C3([H])[H])C12[H],0.17694245,0.23383264,0.00043046,0.00299961,0.1716387,0.21678742,0.00052207,0.00137581,0.1716387,0.21678742,0.00052207,0.00137581,0.17277328,0.23232924,0.0004,0.0026
+[H]C1=NC2([H])C([H])(O1)C1([H])OC21[H],0.24022401,0.25073738,0.00700076,0.06178757,0.23220207,0.25468969,0.00567247,0.05990664,0.23220207,0.25468969,0.00567247,0.05990664,0.23348684,0.25176595,0.0048,0.0658
+[H]C#Cc1nonc1[H],0.2200169,0.2201048,0.13684096,3.96e-06,0.19767993,0.20726781,0.00063485,0.12729635,0.19767993,0.20726781,0.00063485,0.12729635,0.20449897,0.2097725,0.0007,0.1533
+[H]OC1([H])C([H])(C#N)C2([H])OC12[H],0.27094696,0.28438449,0.03588019,0.01701701,0.26274775,0.26813974,0.05186083,0.00314481,0.26274775,0.26813974,0.05186083,0.00314481,0.26963715,0.27233455,0.0105,0.0296
+[H]OC([H])([H])C([H])(O[H])C([H])([H])OC([H])=O,0.22034261,0.2708262,0.00172066,0.00448419,0.21397264,0.26739895,0.00199873,0.03772631,0.21397264,0.26739895,0.00199873,0.03772631,0.21239273,0.26975842,0.0016,0.0032
+[H]C([H])([H])C12C([H])([H])C3([H])OC1([H])C([H])([H])C32[H],0.26529646,0.27357002,0.00520964,0.00085702,0.28368072,0.29330873,0.00215816,0.00404738,0.28368072,0.29330873,0.00215816,0.00404738,0.28266846,0.28821761,0.0029,0.0007
+[H]OC([H])([H])C1(C#N)N([H])C1([H])C([H])([H])[H],0.26613772,0.28152996,0.03342561,0.04136866,0.24987442,0.26177138,0.02943297,0.03238726,0.24987442,0.26177138,0.02943297,0.03238726,0.25563566,0.26994217,0.0274,0.0465
+[H]c1nc([H])c(N([H])[H])c(F)c1[H],0.17935484,0.19716165,0.0395333,0.00265647,0.18384839,0.18977196,0.0455771,0.0033118,0.18384839,0.18977196,0.0455771,0.0033118,0.18423907,0.19685144,0.0503,0.0033
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])OC([H])([H])C12[H],0.2513402,0.26617791,0.02436612,0.27505914,0.23588688,0.25454547,0.01477995,0.33914207,0.23588688,0.25454547,0.01477995,0.33914207,0.2505128,0.26226891,0.3328,0.0024
+[H]C#CC1(N2C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.24669065,0.26711898,0.00028064,0.03298031,0.22738269,0.24757528,0.00035848,0.03382342,0.22738269,0.24757528,0.00035848,0.03382342,0.22261271,0.24350103,0.0002,0.0251
+[H]C(=O)C12N(C([H])([H])[H])C([H])(C1([H])[H])C2([H])[H],0.15248311,0.18598244,5.629e-05,0.0019184,0.14629813,0.15970838,5.058e-05,0.00088293,0.14629813,0.15970838,5.058e-05,0.00088293,0.14801893,0.18311821,0.0001,0.0014
+[H]OC1([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])OC12[H],0.26699718,0.27776012,0.00302444,0.03544393,0.2800084,0.28793991,0.01080638,0.03258627,0.2800084,0.28793991,0.01080638,0.03258627,0.27133497,0.28955528,0.0021,0.0394
+[H]C1=NC([H])(C([H])([H])[H])C(=O)C([H])([H])O1,0.15195962,0.22198248,0.00050572,0.00557386,0.14560825,0.20158927,0.00063517,0.00779957,0.14560825,0.20158927,0.00063517,0.00779957,0.15025329,0.21657847,0.0006,0.0046
+[H]C1=NC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.2120634,0.24994457,0.00455223,0.01225324,0.20207124,0.24278484,0.00321093,0.01018089,0.20207124,0.24278484,0.00321093,0.01018089,0.20472314,0.24885541,0.003,0.0191
+[H]C#CC([H])([H])OC([H])([H])C([H])([H])C#N,0.25683626,0.27505368,0.00213038,0.01889638,0.23452832,0.25687906,0.00098695,0.01105493,0.23452832,0.25687906,0.00098695,0.01105493,0.22975311,0.24933315,0.0003,0.0067
+[H]C#CC(=N[H])N([H])C(=O)N([H])[H],0.20849446,0.21777904,0.00226525,0.2164426,0.18983351,0.19528707,0.00031903,0.00095042,0.18983351,0.19528707,0.00031903,0.00095042,0.19655744,0.21479613,0.0011,0.1369
+[H]C#CC([H])([H])c1c([H])c([H])c([H])n1[H],0.23659421,0.23755222,0.01510556,0.01293094,0.22070088,0.22558924,0.02022107,0.03296827,0.22070088,0.22558924,0.02022107,0.03296827,0.22875353,0.23229984,0.1333,0.0695
+[H]Oc1nn([H])c([H])c1C#N,0.21479959,0.24608186,0.10745005,0.13721006,0.21300185,0.23881973,0.11125588,0.11894269,0.21300185,0.23881973,0.11125588,0.11894269,0.21851516,0.23596007,0.1573,0.0655
+[H]OC([H])([H])C([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.27704871,0.29093011,0.03161398,0.00495415,0.28323272,0.2920584,0.00368038,0.04744055,0.28323272,0.2920584,0.00368038,0.04744055,0.28246634,0.28854468,0.03,0.0036
+[H]C1([H])C(=O)C2([H])N1C([H])([H])C2([H])C([H])([H])[H],0.158284,0.17861737,0.00043621,0.00138793,0.15336755,0.16677821,0.00036211,0.00162184,0.15336755,0.16677821,0.00036211,0.00162184,0.15449784,0.18550324,0.0003,0.0017
+[H]N=C1N(C([H])([H])[H])C(=O)C([H])([H])N1[H],0.21365165,0.24147138,0.00136808,0.01181623,0.20808316,0.22997133,0.00224425,0.10853679,0.20808316,0.22997133,0.00224425,0.10853679,0.21014367,0.23927853,0.001,0.0071
+[H]C(=O)Oc1nc([H])oc1[H],0.2143389,0.22271065,0.00255135,0.0975742,0.20618323,0.22230757,0.00412518,0.0945894,0.20618323,0.22230757,0.00412518,0.0945894,0.20592117,0.22108762,0.0021,0.1139
+[H]N=c1c(=O)n([H])nc([H])n1[H],0.18492899,0.21178604,0.18960611,0.15808362,0.17497676,0.18676674,0.00051599,0.12677149,0.17497676,0.18676674,0.00051599,0.12677149,0.17861275,0.18785888,0.0002,0.1574
+[H]c1c(C([H])([H])[H])nc(C([H])([H])C([H])([H])[H])n1[H],0.23017874,0.23584336,0.00167729,0.16729178,0.23656223,0.23777773,0.09307743,0.11922914,0.23656223,0.23777773,0.09307743,0.11922914,0.22408636,0.23293927,0.0004,0.2205
+[H]OC([H])([H])C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.25755338,0.28132376,0.00174872,0.01204594,0.26519341,0.29216925,0.00246807,0.00539546,0.26519341,0.29216925,0.00246807,0.00539546,0.25828528,0.28075382,0.001,0.0073
+[H]OC1([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.26624193,0.29233081,0.00550925,0.01118922,0.27930625,0.29645164,0.00048228,0.00621399,0.27930625,0.29645164,0.00048228,0.00621399,0.26350001,0.28809634,0.0028,0.0107
+[H]OC1([H])C([H])([H])C1([H])C(=O)C([H])([H])[H],0.17179363,0.21654271,0.00220748,0.0605543,0.16932806,0.19633829,0.00315401,0.03068685,0.16932806,0.19633829,0.00315401,0.03068685,0.17095051,0.21431472,0.0019,0.0468
+[H]C([H])(C#N)C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.31446606,0.31905613,8.78e-05,0.01279138,0.28569877,0.29825383,9.068e-05,0.02121145,0.28569877,0.29825383,9.068e-05,0.02121145,0.28142633,0.2926606,0.0001,0.0103
+[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27053837,0.27350683,0.00045777,0.08518461,0.28298022,0.28808862,0.00066008,0.11862501,0.28298022,0.28808862,0.00066008,0.11862501,0.27596906,0.27914788,0.0005,0.0874
+[H]OC1(C2([H])N([H])C2([H])[H])C([H])([H])OC1([H])[H],0.26047861,0.26617757,0.0016455,0.01574277,0.2620547,0.27291335,0.00386869,0.01592036,0.2620547,0.27291335,0.00386869,0.01592036,0.26474582,0.26765636,0.0008,0.0006
+[H]C#CC1([H])N([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.24566379,0.26366133,0.00380553,0.0119269,0.23152124,0.2463317,0.0036959,0.02406887,0.23152124,0.2463317,0.0036959,0.02406887,0.22800016,0.24118582,0.0031,0.0123
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.29018318,0.29373362,0.03961267,0.01514433,0.30390363,0.31078513,0.01943998,0.00517924,0.30390363,0.31078513,0.01943998,0.00517924,0.29815463,0.3077756,0.0068,0.0317
+[H]C1([H])OC2([H])C3([H])OC2([H])C3([H])C1([H])[H],0.24168835,0.26280572,0.0033964,0.00584666,0.25996636,0.28022042,0.00175178,0.00599722,0.25996636,0.28022042,0.00175178,0.00599722,0.25599948,0.27377512,0.0018,0.0048
+[H]C(=O)C([H])([H])C(=O)C1([H])N([H])C1([H])[H],0.16143071,0.16751314,0.00175676,0.00172841,0.15605452,0.16488312,0.00247695,0.00224304,0.15605452,0.16488312,0.00247695,0.00224304,0.15664767,0.16605183,0.0007,0.0013
+[H]C(=O)N(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.21523141,0.2541046,0.00072567,0.24342096,0.21255551,0.25036948,0.00105238,0.0484666,0.21255551,0.25036948,0.00105238,0.0484666,0.21074636,0.25651397,0.0007,0.1664
+[H]OC1(C([H])=O)C([H])([H])OC1([H])[H],0.1688956,0.23690861,6.11e-06,0.06418264,0.16198919,0.19550727,7.883e-05,0.00106563,0.16198919,0.19550727,7.883e-05,0.00106563,0.16428786,0.22554163,0.0,0.0009
+[H]C#CC([H])(O[H])C([H])(O[H])C([H])([H])[H],0.25708155,0.26687978,0.0045036,0.00352333,0.23504725,0.25111055,0.00027219,0.00325223,0.23504725,0.25111055,0.00027219,0.00325223,0.23199849,0.24631603,0.0001,0.0032
+[H]C([H])([H])C1([H])N2C([H])([H])C([H])([H])OC1([H])C2([H])[H],0.23088357,0.24686586,0.0076621,0.00577939,0.24052489,0.25925036,0.008859,0.01200693,0.24052489,0.25925036,0.008859,0.01200693,0.2409102,0.25737758,0.006,0.0061
+[H]C(=O)C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.16102728,0.27734333,0.00026683,0.05156322,0.15551933,0.27477471,0.00027953,0.02838804,0.15551933,0.27477471,0.00027953,0.02838804,0.15619198,0.28628827,0.0002,0.039
+[H]OC1([H])C([H])=C([H])C2([H])C([H])(C([H])([H])[H])C12[H],0.22300807,0.24658754,0.04903095,0.05329341,0.21340916,0.2333391,0.04238694,0.05607107,0.21340916,0.2333391,0.04238694,0.05607107,0.21665932,0.24480563,0.0719,0.0355
+[H]OC1([H])C(=O)C(C([H])([H])[H])=C([H])C1([H])[H],0.14815448,0.22465743,0.00030231,0.24997191,0.14282673,0.19349969,0.00044353,0.00258371,0.14282673,0.19349969,0.00044353,0.00258371,0.14951463,0.21311301,0.0004,0.2162
+[H]N1C(=O)C([H])(C([H])([H])[H])N([H])C([H])([H])C1([H])[H],0.2080938,0.23309883,0.00140723,0.00754191,0.20566109,0.2329757,0.00231264,0.00447554,0.20566109,0.2329757,0.00231264,0.00447554,0.20685093,0.23343171,0.0012,0.0032
+[H]C#CC(=O)OC([H])(C([H])([H])[H])C([H])([H])[H],0.19495367,0.24190843,0.00023055,0.0004029,0.18113519,0.21402972,0.00024192,0.00038605,0.18113519,0.21402972,0.00024192,0.00038605,0.18468741,0.215182,0.0001,0.0002
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.27081449,0.28823108,0.03860458,0.01778243,0.2818341,0.29880349,0.03574266,0.00944679,0.2818341,0.29880349,0.03574266,0.00944679,0.27352523,0.29079374,0.038,0.005
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])(OC12[H])C3([H])[H],0.26190079,0.26771806,0.00347073,0.01083981,0.27661038,0.28544757,0.00572004,0.01274223,0.27661038,0.28544757,0.00572004,0.01274223,0.27589556,0.28241489,0.0035,0.0117
+[H]C#CC(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.15076863,0.21426134,0.00061455,0.00094279,0.14357225,0.18510396,0.00075841,0.00093666,0.14357225,0.18510396,0.00075841,0.00093666,0.14896339,0.18804262,0.0006,0.0004
+[H]c1c(C([H])([H])[H])nn2c1C([H])([H])C2([H])[H],0.23491664,0.26310943,0.03932973,0.0043899,0.24278815,0.25969296,0.04709246,0.00544984,0.24278815,0.25969296,0.04709246,0.00544984,0.24117112,0.25335352,0.0652,0.0249
+[H]C1=C([H])C([H])(C([H])([H])[H])C(=O)N1[H],0.19852496,0.19958025,0.02894449,0.09275473,0.19390416,0.19943378,0.00103819,0.10069811,0.19390416,0.19943378,0.00103819,0.10069811,0.19775914,0.19834713,0.094,0.0098
+[H]OC([H])(C(=O)C([H])([H])C([H])=O)C([H])([H])[H],0.15998755,0.17263039,0.00372763,0.00086641,0.15381764,0.16838013,0.00516883,0.0012104,0.15381764,0.16838013,0.00516883,0.0012104,0.15558562,0.16967164,0.002,0.0009
+[H]N=c1nc([H])c(F)no1,0.13906579,0.14593375,0.0029158,0.02967778,0.12980422,0.13933015,0.00197997,0.03022798,0.12980422,0.13933015,0.00197997,0.03022798,0.1388463,0.14796013,0.0027,0.0395
+[H]OC1([H])c2c([H])c([H])nn2C1([H])[H],0.23270468,0.25253854,0.02299682,0.10109868,0.24020053,0.24925224,0.0302459,0.01576903,0.24020053,0.24925224,0.0302459,0.01576903,0.23811358,0.24455574,0.0358,0.1039
+[H]N([H])C(=O)C1([H])C([H])([H])C2([H])OC21[H],0.20599751,0.26629442,0.00063824,0.04599884,0.2023688,0.27490023,0.00081591,0.01699553,0.2023688,0.27490023,0.00081591,0.01699553,0.20388526,0.27448806,0.0004,0.0611
+[H]C([H])([H])N=C1OC([H])([H])C([H])([H])OC1([H])[H],0.22193192,0.25129384,0.00657019,0.08128294,0.21032009,0.24512171,0.00697933,0.05873519,0.21032009,0.24512171,0.00697933,0.05873519,0.21475203,0.25265896,0.005,0.1266
+[H]n1c(C([H])([H])[H])c(C([H])([H])[H])n([H])c1=O,0.20473333,0.23436452,0.00146494,2.079e-05,0.21375717,0.22429965,0.00351999,0.23186893,0.21375717,0.22429965,0.00351999,0.23186893,0.20256228,0.22801486,0.0016,0.2503
+[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.27131099,0.31468617,0.04051754,0.04048421,0.28537262,0.30696734,0.05137543,0.00593074,0.28537262,0.30696734,0.05137543,0.00593074,0.27704214,0.31290948,0.0412,0.0023
+[H]C#CC1(C([H])([H])[H])C([H])([H])C2([H])OC21[H],0.263151,0.27260777,0.00053768,0.01519068,0.24403606,0.25399763,9.262e-05,0.00179805,0.24403606,0.25399763,9.262e-05,0.00179805,0.23850312,0.24740013,0.0001,0.0007
+[H]C(=O)C(=NC1([H])C([H])([H])C1([H])[H])N([H])[H],0.14926826,0.18050937,0.00135051,0.17787741,0.14007811,0.16291605,0.00323296,0.15356999,0.14007811,0.16291605,0.00323296,0.15356999,0.14482174,0.1728431,0.0016,0.1811
+[H]C(=O)N(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H],0.21561691,0.25230461,0.00063345,0.24095843,0.212747,0.23823078,0.00068025,0.00109492,0.212747,0.23823078,0.00068025,0.00109492,0.21108078,0.23606664,0.0006,0.0004
+[H]C#CC([H])(O[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.26100355,0.26994892,0.00201114,0.0139238,0.23976427,0.25543662,0.00013937,0.00397623,0.23976427,0.25543662,0.00013937,0.00397623,0.23412628,0.24897668,0.0001,0.0029
+[H]OC12C([H])([H])C([H])([H])C1(O[H])C([H])([H])C2([H])[H],0.25234147,0.25375252,0.02283698,2e-08,0.26647329,0.27087399,2.121e-05,0.01153355,0.26647329,0.27087399,2.121e-05,0.01153355,0.25503297,0.25532696,0.0159,0.0
+[H]OC([H])(C([H])([H])[H])C1(C([H])=O)C([H])([H])C1([H])[H],0.16747786,0.24776897,0.00022118,0.00236997,0.16280492,0.20383411,0.00020096,0.00058689,0.16280492,0.20383411,0.00020096,0.00058689,0.16364842,0.23436882,0.0002,0.0007
+[H]c1nc([H])c(OC([H])([H])[H])c([H])n1,0.18032359,0.22841784,0.06382756,0.27501426,0.15579166,0.18301219,0.0047848,9.42e-06,0.15579166,0.18301219,0.0047848,9.42e-06,0.16389464,0.18902383,0.0049,0.0776
+[H]N1C([H])([H])C1([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.27522077,0.27684887,0.00593615,0.03045503,0.27292597,0.28783218,0.01449192,0.00879113,0.27292597,0.28783218,0.01449192,0.00879113,0.27300339,0.28182323,0.0108,0.02
+[H]N=C1N([H])C2([H])C1(O[H])C2([H])N([H])[H],0.2192787,0.23168187,0.01561646,0.01531736,0.2151864,0.22388121,0.00260317,0.01454201,0.2151864,0.22388121,0.00260317,0.01454201,0.2207238,0.227629,0.0079,0.0101
+[H]OC([H])([H])C(C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.16619257,0.25952038,0.00011931,0.02597692,0.16223387,0.23634408,0.00013727,0.00148626,0.16223387,0.23634408,0.00013727,0.00148626,0.16318538,0.26379401,0.0001,0.0004
+[H]N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21822471,0.25266922,0.00062352,0.00588718,0.21434992,0.26425458,0.00090012,0.01864709,0.21434992,0.26425458,0.00090012,0.01864709,0.2153878,0.25367324,0.0006,0.0078
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+[H]OC([H])([H])C([H])([H])C1([H])OC([H])([H])OC1([H])[H],0.26797526,0.28082544,0.00095539,0.02781672,0.28021302,0.29224289,0.00057925,0.03450342,0.28021302,0.29224289,0.00057925,0.03450342,0.26446652,0.28735767,0.0003,0.0284
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+[H]C#CC([H])(N([H])C([H])([H])[H])C([H])([H])C#N,0.23890535,0.26235785,0.01071931,0.00271142,0.23066667,0.23505108,0.01433428,0.00107988,0.23066667,0.23505108,0.01433428,0.00107988,0.23566975,0.24095063,0.0081,0.0015
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+[H]N=C1OC([H])([H])C([H])([H])N([H])C1([H])[H],0.22176022,0.24155728,0.00167363,0.03177648,0.21148994,0.23687555,0.00233027,0.01367173,0.21148994,0.23687555,0.00233027,0.01367173,0.21951842,0.23783796,0.001,0.0182
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+[H]C([H])([H])C12C([H])([H])C3([H])C1([H])OC32[H],0.24009404,0.27027283,0.00050021,0.00049157,0.26538705,0.29157425,0.00150469,0.00073723,0.26538705,0.29157425,0.00150469,0.00073723,0.25655807,0.28625887,0.0004,0.0004
+[H]C1([H])C([H])([H])C2([H])C3([H])OC1([H])C2([H])C3([H])[H],0.25686113,0.27402777,0.01132978,0.00204486,0.27336524,0.29645492,0.00486055,0.00897776,0.27336524,0.29645492,0.00486055,0.00897776,0.27387067,0.29073126,0.005,0.001
+[H]OC([H])([H])C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.17824082,0.2445919,0.00029083,0.10236191,0.17558028,0.21041754,0.00045347,0.0559155,0.17558028,0.21041754,0.00045347,0.0559155,0.1770509,0.23798128,0.0003,0.0946
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+[H]C([H])([H])C(=O)C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.16130024,0.25845221,0.00042411,0.02741212,0.1566187,0.26186522,0.00031699,0.02316664,0.1566187,0.26186522,0.00031699,0.02316664,0.15861009,0.27272409,0.0002,0.0379
+[H]C([H])([H])C#CC#CC([H])(C([H])([H])[H])C([H])([H])[H],0.20203637,0.21012566,5.8e-06,0.00235861,0.17354799,0.18108219,2e-08,0.00218176,0.17354799,0.18108219,2e-08,0.00218176,0.17372141,0.18028852,0.0,0.0017
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+[H]OC1([H])C([H])(C([H])([H])[H])C1(C([H])=O)C([H])([H])[H],0.16237305,0.23958504,2.189e-05,0.14970446,0.15984264,0.21952349,9.05e-06,0.03847493,0.15984264,0.21952349,9.05e-06,0.03847493,0.15926055,0.2326857,0.0,0.109
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+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C12[H],0.24791173,0.25344295,0.01379109,0.0274474,0.24108047,0.25099535,0.00678458,0.00844084,0.24108047,0.25099535,0.00678458,0.00844084,0.24413679,0.25530124,0.0061,0.0091
+[H]C1([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])O1,0.21126437,0.27910423,0.00244859,0.03572578,0.20540817,0.26501906,0.00267731,0.01033585,0.20540817,0.26501906,0.00267731,0.01033585,0.20679213,0.27921035,0.0022,0.0061
+[H]C1([H])OC23C([H])([H])C([H])([H])C2(C1([H])[H])C3([H])[H],0.23286703,0.24856353,0.00506668,0.00148863,0.24876603,0.26564153,0.00216631,0.01153322,0.24876603,0.26564153,0.00216631,0.01153322,0.24282484,0.25692556,0.0048,0.0024
+[H]OC([H])([H])c1oc([H])c([H])c1[H],0.2376687,0.24899422,0.25575054,0.00018146,0.22842947,0.25424991,0.2411694,0.00115661,0.22842947,0.25424991,0.2411694,0.00115661,0.22206515,0.25312568,0.2307,0.0035
+[H]C(=O)C12C([H])([H])N(C1([H])[H])C2([H])[H],0.14517843,0.21343419,0.00011375,1.368e-05,0.13807185,0.19784986,0.0,0.00063745,0.13807185,0.19784986,0.0,0.00063745,0.14327459,0.219331,0.0001,0.0001
+[H]c1nc(C2([H])OC2([H])[H])n([H])c1[H],0.23216179,0.24791805,0.24773773,0.00461239,0.22974299,0.23719558,0.28540863,0.00541846,0.22974299,0.23719558,0.28540863,0.00541846,0.22785684,0.2463932,0.2786,0.0018
+[H]c1nc(C(=O)C([H])([H])[H])oc1[H],0.14802558,0.19845619,4.835e-05,0.28025248,0.13755998,0.19397307,9.26e-06,0.28054279,0.13755998,0.19397307,9.26e-06,0.28054279,0.14402428,0.19435248,0.0,0.2892
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.31909219,0.32036833,0.01463132,0.04454647,0.32354509,0.32682797,0.01726085,0.04785718,0.32354509,0.32682797,0.01726085,0.04785718,0.31607727,0.31898782,0.0126,0.0388
+[H]C1([H])OC1([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.29076149,0.2932683,0.03397533,0.02611133,0.30189431,0.31309448,0.00549315,0.03413606,0.30189431,0.31309448,0.00549315,0.03413606,0.29999209,0.30449021,0.0055,0.0068
+[H]N=C1OC([H])([H])C([H])([H])C(=O)N1[H],0.20523352,0.24766368,0.00109127,0.42103676,0.19846594,0.23809202,0.00094396,0.10693344,0.19846594,0.23809202,0.00094396,0.10693344,0.20148553,0.24807632,0.0008,0.2971
+[H]c1nnn([H])c1C([H])([H])OC([H])([H])[H],0.22219462,0.23848408,0.00819006,0.1014525,0.20937351,0.24416592,0.00938526,0.15840798,0.20937351,0.24416592,0.00938526,0.15840798,0.21461974,0.23936673,0.0088,0.1852
+[H]C#CC(=O)C([H])([H])C1([H])OC1([H])[H],0.15386294,0.21756161,5.56e-05,3.35e-06,0.14535225,0.18528698,2.513e-05,0.00060087,0.14535225,0.18528698,2.513e-05,0.00060087,0.15005485,0.18903485,0.0001,0.0
+[H]Oc1nc(F)c([H])nc1[H],0.17363262,0.23930522,0.12120418,0.20410409,0.1696253,0.1856331,0.0036993,0.12430873,0.1696253,0.1856331,0.0036993,0.12430873,0.1755111,0.18163722,0.0038,0.1361
+[H]N([H])C(=O)C12C([H])([H])OC1([H])C2([H])[H],0.21149238,0.2366933,0.00056554,0.03447742,0.20899277,0.23758299,0.00058296,0.038794,0.20899277,0.23758299,0.00058296,0.038794,0.21060303,0.24389057,0.0002,0.0368
+[H]OC1([H])C([H])([H])C([H])=C([H])C([H])(C([H])([H])[H])C1([H])[H],0.26695969,0.27072065,0.00803663,0.20135525,0.25604429,0.26342873,0.04357087,0.21297569,0.25604429,0.26342873,0.04357087,0.21297569,0.25614647,0.26649141,0.2502,0.0036
+[H]c1nc([H])c(C([H])([H])C([H])([H])[H])o1,0.23904076,0.24575254,0.20227188,0.00397158,0.2340024,0.23668711,0.23379612,0.00433983,0.2340024,0.23668711,0.23379612,0.00433983,0.22852568,0.242156,0.227,0.0042
+[H]OC([H])(C([H])([H])[H])C([H])(O[H])C1([H])N([H])C1([H])[H],0.26146561,0.26753547,0.01470832,0.01092519,0.27005876,0.27079662,0.00097887,0.01532574,0.27005876,0.27079662,0.00097887,0.01532574,0.26322439,0.26664576,0.0095,0.0122
+[H]C#Cc1c(C([H])([H])[H])noc1[H],0.22435728,0.23679217,0.12651955,0.00190444,0.21198575,0.21371373,0.13719049,0.00039556,0.21198575,0.21371373,0.13719049,0.00039556,0.21008487,0.21776915,0.1452,0.0002
+[H]C1([H])N2C3([H])C([H])([H])C([H])(C3([H])[H])C21[H],0.26306672,0.26734063,0.00305484,0.00669125,0.28034341,0.28620766,0.00225991,0.00555697,0.28034341,0.28620766,0.00225991,0.00555697,0.27555379,0.27839819,0.0032,0.0053
+[H]OC1(C([H])([H])[H])C(=O)C([H])([H])C1([H])C([H])([H])[H],0.16069105,0.23209984,0.00039983,0.00754137,0.1549453,0.20710807,0.00036388,0.00427305,0.1549453,0.20710807,0.00036388,0.00427305,0.1568498,0.22858815,0.0003,0.0058
+[H]C(=O)N1C(=O)C([H])([H])C1([H])C([H])([H])[H],0.17400895,0.20575554,0.00160775,0.00070765,0.16618216,0.19663395,0.0014768,0.00016694,0.16618216,0.19663395,0.0014768,0.00016694,0.16974513,0.19916664,0.0015,0.0002
+[H]C([H])([H])C1=NC2(C([H])([H])[H])C([H])([H])C2([H])O1,0.2373121,0.25114646,0.01471506,0.08617731,0.23017687,0.24422151,0.00767509,0.10570857,0.23017687,0.24422151,0.00767509,0.10570857,0.23533165,0.24708409,0.0068,0.114
+[H]c1nnnnc1C#N,0.11009553,0.12297744,0.00249229,0.00230476,0.10220425,0.117491,0.00241267,0.00257412,0.10220425,0.117491,0.00241267,0.00257412,0.11422425,0.12880271,0.0032,0.0022
+[H]OC([H])([H])C1([H])N([H])C1([H])C(=O)N([H])[H],0.20747771,0.2548624,0.00139754,0.00901803,0.20420406,0.23764191,0.00187605,0.03740672,0.20420406,0.23764191,0.00187605,0.03740672,0.20532583,0.25465813,0.0014,0.04
+[H]C#CC(=O)C(=O)N([H])[H],0.1217257,0.18603267,2.66e-06,2.77e-06,0.11062869,0.16298752,6.596e-05,7.74e-06,0.11062869,0.16298752,6.596e-05,7.74e-06,0.11985792,0.16647444,0.0,0.0
+[H]C([H])([H])N1C([H])([H])C2([H])N(C([H])([H])[H])C([H])([H])C12[H],0.22497059,0.22738021,0.0285713,0.01640867,0.24291198,0.24389054,0.0351413,0.00708475,0.24291198,0.24389054,0.0351413,0.00708475,0.23382493,0.23614382,0.0231,0.0093
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])N([H])C1([H])[H],0.25356225,0.27157085,0.00864052,0.01823067,0.25284356,0.28337414,0.00473274,0.01235995,0.25284356,0.28337414,0.00473274,0.01235995,0.25142786,0.27416467,0.0069,0.0129
+[H]OC([H])(C([H])([H])[H])C([H])([H])OC(=O)N([H])[H],0.26549759,0.28166502,0.00099388,0.01266229,0.26052715,0.28692184,0.00062771,0.00735814,0.26052715,0.28692184,0.00062771,0.00735814,0.25885122,0.27611606,0.0009,0.012
+[H]C(=O)c1noc(N([H])[H])c1[H],0.14368204,0.177686,0.00028282,0.06030523,0.13517512,0.15931524,0.0001614,0.03355266,0.13517512,0.15931524,0.0001614,0.03355266,0.1375123,0.16991051,0.0003,0.0482
+[H]C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])C#N,0.26451446,0.27741332,0.00032632,0.03675873,0.23801658,0.25003392,0.00085741,0.01896984,0.23801658,0.25003392,0.00085741,0.01896984,0.23668036,0.24763165,0.0004,0.0146
+[H]C(=NC([H])([H])C([H])([H])[H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.22320929,0.26093108,0.00146907,0.20788161,0.21439796,0.2638917,0.00146121,0.2739923,0.21439796,0.2638917,0.00146121,0.2739923,0.21501295,0.25947596,0.0011,0.3058
+[H]OC12C([H])([H])N3C([H])([H])C([H])(C1([H])[H])C32[H],0.21766785,0.23112028,0.0218887,0.00173093,0.23517848,0.24646314,0.00957366,0.00870984,0.23517848,0.24646314,0.00957366,0.00870984,0.22911734,0.24215233,0.0133,0.0025
+[H]c1noc([H])c1C([H])([H])C([H])([H])C([H])([H])[H],0.23282126,0.24843925,0.06699294,0.00679459,0.23658285,0.23797222,0.07676057,0.00747401,0.23658285,0.23797222,0.07676057,0.00747401,0.23003975,0.24196491,0.0855,0.0057
+[H]C#CC([H])(C#N)N([H])C([H])([H])C([H])([H])[H],0.24223397,0.26022281,0.02552823,0.00342454,0.21934512,0.2340187,0.01628454,0.00409967,0.21934512,0.2340187,0.01628454,0.00409967,0.23315242,0.23812828,0.0153,0.0062
+[H]Oc1c([H])nc([H])oc1=O,0.18406916,0.19065924,0.20046807,-1.13e-06,0.17815751,0.18409979,0.17645331,7.166e-05,0.17815751,0.18409979,0.17645331,7.166e-05,0.1768304,0.19248562,0.1812,0.0
+[H]C(=O)N([H])c1c([H])nc([H])n1[H],0.2029972,0.21063511,0.00074955,0.39766801,0.19756392,0.20149867,0.29728252,0.00132556,0.19756392,0.20149867,0.29728252,0.00132556,0.19849046,0.20209189,0.0008,0.1949
+[H]c1nc([H])c(C([H])([H])C#N)o1,0.24264118,0.245929,0.00456264,0.20064905,0.23275535,0.23766715,0.00381197,0.23722035,0.23275535,0.23766715,0.00381197,0.23722035,0.23359709,0.2397526,0.231,0.0046
+[H]OC(C([H])([H])[H])(C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.26667927,0.31245849,0.00352683,8.827e-05,0.27029309,0.28251967,0.00421269,5.117e-05,0.27029309,0.28251967,0.00421269,5.117e-05,0.26886909,0.27938307,0.0002,0.0
+[H]C(=O)N([H])[H],0.21631598,0.28221985,0.00093894,0.01318951,0.21305903,0.28179731,0.00166072,0.00418146,0.21305903,0.28179731,0.00166072,0.00418146,0.21020247,0.27581104,0.0011,0.0111
+[H]OC([H])(C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.22435954,0.26794198,0.00188177,0.00358265,0.22287773,0.24937818,0.00343444,0.02328617,0.22287773,0.24937818,0.00343444,0.02328617,0.2219696,0.26684053,0.0019,0.0254
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26315377,0.30475418,0.00191053,0.00504792,0.2752225,0.29976726,0.00555258,0.01546264,0.2752225,0.29976726,0.00555258,0.01546264,0.26062254,0.30057641,0.0018,0.0068
+[H]OC([H])([H])C1([H])OC2(C([H])([H])C2([H])[H])C1([H])[H],0.25376656,0.26669957,0.00434402,0.01335089,0.25844978,0.28353343,0.00192671,0.01255577,0.25844978,0.28353343,0.00192671,0.01255577,0.25939879,0.27702376,0.0028,0.0158
+[H]c1oc(C([H])([H])N([H])[H])nc1C([H])([H])[H],0.23881006,0.24856745,0.16496115,0.00156126,0.22490296,0.23417599,0.00024735,0.17346993,0.22490296,0.23417599,0.00024735,0.17346993,0.23007283,0.24599998,0.1775,0.001
+[H]N1C(=O)OC([H])([H])C([H])([H])C1([H])[H],0.2590986,0.26121887,0.00854799,5.841e-05,0.25432759,0.26744017,0.00060636,0.01111082,0.25432759,0.26744017,0.00060636,0.01111082,0.25476102,0.25815299,0.0011,0.003
+[H]C([H])([H])OC12C([H])([H])N(C1([H])[H])C2([H])[H],0.26024947,0.2685158,0.0605022,0.00041419,0.28049174,0.28664602,0.01589067,0.0087031,0.28049174,0.28664602,0.01589067,0.0087031,0.26756081,0.28132711,0.0444,0.0007
+[H]c1nc([H])c(=O)n([H])c1C([H])([H])[H],0.14493333,0.15624328,0.00105182,0.16567994,0.13929029,0.1602909,0.00082126,0.1581203,0.13929029,0.1602909,0.00082126,0.1581203,0.14885682,0.15886366,0.0015,0.1735
+[H]C(=O)C1([H])OC1([H])C(=O)N([H])[H],0.15528137,0.20014365,0.00044166,0.00158102,0.1466854,0.19081382,0.00031161,0.00350692,0.1466854,0.19081382,0.00031161,0.00350692,0.15000707,0.19797229,0.0004,0.0015
+[H]OC([H])(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.27990118,0.28800609,0.01794933,0.02581176,0.2886047,0.29401493,0.01724675,0.01907503,0.2886047,0.29401493,0.01724675,0.01907503,0.28362762,0.28772149,0.0135,0.0193
+[H]c1nnc(C([H])([H])C([H])([H])[H])nc1[H],0.11647304,0.14864663,0.00485844,4.974e-05,0.10974961,0.14379877,0.00463898,2.283e-05,0.10974961,0.14379877,0.00463898,2.283e-05,0.11914499,0.15780528,0.0047,0.0
+[H]c1c([H])c([H])c(F)c([H])c1[H],0.19196026,0.24048702,0.01386505,0.00340201,0.20251562,0.23291666,0.01705704,0.00091808,0.20251562,0.23291666,0.01705704,0.00091808,0.19956354,0.22760327,0.0159,0.0003
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])O[H],0.25966192,0.28701913,0.00601614,0.01455603,0.26858907,0.29171095,0.00801668,0.00760488,0.26858907,0.29171095,0.00801668,0.00760488,0.25943186,0.28747895,0.0058,0.0108
+[H]c1nc(=O)n([H])nc1N([H])[H],0.13445038,0.13597716,0.04310823,0.00460301,0.13131703,0.13492666,0.00269694,0.03905908,0.13131703,0.13492666,0.00269694,0.03905908,0.13965846,0.14117621,0.0313,0.0163
+[H]ON=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.23024058,0.25014221,0.00226662,0.20306238,0.2215267,0.25123112,0.00200844,0.19154584,0.2215267,0.25123112,0.00200844,0.19154584,0.22630602,0.25071125,0.0017,0.165
+[H]C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])C#N,0.30123586,0.31321143,0.00052122,0.0654467,0.27479199,0.28898502,0.00015681,0.0266125,0.27479199,0.28898502,0.00015681,0.0266125,0.27266529,0.2847154,0.0001,0.0236
+[H]N=C1OC([H])(C([H])([H])[H])C(=O)C1([H])[H],0.15920347,0.23139653,0.00010748,0.00564963,0.15523608,0.20319185,0.00013574,0.00538404,0.15523608,0.20319185,0.00013574,0.00538404,0.15678365,0.22890787,0.0001,0.0074
+[H]c1c(N([H])[H])c(N([H])[H])c(C([H])([H])[H])n1[H],0.19382562,0.20991801,0.00297892,0.00095915,0.20322929,0.21662742,0.00403422,0.02893002,0.20322929,0.21662742,0.00403422,0.02893002,0.19073267,0.20534053,0.0023,0.0013
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(C#N)O[H],0.27003638,0.27925833,0.00065115,0.0127285,0.26668984,0.27452966,0.00335399,0.00118752,0.26668984,0.27452966,0.00335399,0.00118752,0.26730724,0.26916308,0.0002,0.0021
+[H]N1C([H])([H])C12C(=O)C1([H])OC12[H],0.15767915,0.21587723,0.00055595,0.02384302,0.15134298,0.19953003,0.00087122,0.02378476,0.15134298,0.19953003,0.00087122,0.02378476,0.15456766,0.2150644,0.0006,0.0212
+[H]C([H])([H])C(=O)C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.16785602,0.26261547,0.00024775,0.10626388,0.16415159,0.2499846,0.00034875,0.05141315,0.16415159,0.2499846,0.00034875,0.05141315,0.16586441,0.25994268,0.0002,0.1932
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])N2C([H])([H])C21[H],0.25692405,0.26184268,0.03674265,0.00202585,0.2658256,0.27886656,0.01384739,0.00176303,0.2658256,0.27886656,0.01384739,0.00176303,0.26590342,0.27007079,0.0293,0.0012
+[H]N=c1oc(=O)nnn1[H],0.14287142,0.1751224,0.00435228,0.15894312,0.12822871,0.17131511,0.00372087,0.00026132,0.12822871,0.17131511,0.00372087,0.00026132,0.13405419,0.18000555,0.0037,0.1371
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26925731,0.28470353,0.09066325,0.20637279,0.26426423,0.27730418,0.17382498,0.13453805,0.26426423,0.27730418,0.17382498,0.13453805,0.25538944,0.26815615,0.1468,0.1393
+[H]c1c(C([H])([H])[H])nc(C([H])([H])[H])n1C([H])([H])[H],0.23296189,0.23781667,0.11333057,0.02569616,0.23133237,0.23973939,0.15423115,0.00406049,0.23133237,0.23973939,0.15423115,0.00406049,0.22737175,0.23254606,0.1532,0.0252
+[H]C([H])([H])C12OC1(C([H])([H])[H])C([H])([H])OC2([H])[H],0.26879536,0.27859968,0.01365349,0.05954404,0.28453566,0.29070445,0.01766474,0.04818888,0.28453566,0.29070445,0.01766474,0.04818888,0.28340345,0.28737237,0.0267,0.0493
+[H]OC1([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])[H],0.2741315,0.28278966,0.02804652,0.00617131,0.27911458,0.28982529,0.02515379,0.01006586,0.27911458,0.28982529,0.02515379,0.01006586,0.27856724,0.28612657,0.025,0.0036
+[H]N=c1oc([H])nc(=O)o1,0.19675519,0.20548821,0.00063918,0.00339924,0.18484379,0.19180011,0.00013921,0.00338811,0.18484379,0.19180011,0.00013921,0.00338811,0.19264364,0.20052637,0.0016,0.0012
+[H]c1c(C#N)nnn1C([H])([H])[H],0.22269046,0.23370007,0.00266026,0.04572457,0.21116293,0.22065089,0.00261016,0.00905775,0.21116293,0.22065089,0.00261016,0.00905775,0.21832774,0.23066817,0.0084,0.2035
+[H]c1nn([H])c([H])c1C#CC([H])([H])[H],0.22235115,0.23346194,0.12185035,0.21798556,0.21131468,0.21452215,0.25100188,3.29e-06,0.21131468,0.21452215,0.25100188,3.29e-06,0.21086395,0.21886796,0.2426,0.0
+[H]OC([H])(C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.26998958,0.28833336,0.0042326,0.01589357,0.27358047,0.29068214,0.00109957,0.00681563,0.27358047,0.29068214,0.00109957,0.00681563,0.2698503,0.28513802,0.0026,0.0063
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])OC21C([H])([H])[H],0.27269608,0.29645187,0.00688262,0.01680584,0.28969306,0.30885704,0.00283968,0.00498115,0.28969306,0.30885704,0.00283968,0.00498115,0.29014327,0.30838931,0.0037,0.0045
+[H]OC12C([H])([H])N(C1([H])[H])C2([H])[H],0.25192585,0.27130184,0.0918964,0.00149668,0.27686291,0.28786581,0.04939677,0.00470079,0.27686291,0.28786581,0.04939677,0.00470079,0.26216969,0.2684575,0.0655,0.0021
+[H]C1([H])OC2([H])C([H])([H])C2([H])C1([H])C#N,0.26283138,0.27716885,0.00346019,0.00940646,0.25836265,0.26163492,0.01836642,0.00318206,0.25836265,0.26163492,0.01836642,0.00318206,0.26899404,0.2765791,0.0023,0.0068
+[H]C([H])([H])OC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.27185464,0.3014706,0.02217328,0.01095192,0.28308436,0.30407944,0.0216971,0.00309322,0.28308436,0.30407944,0.0216971,0.00309322,0.27890533,0.29976792,0.0217,0.0039
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])OC([H])([H])C1([H])[H],0.26107808,0.27110701,0.00564128,0.02408202,0.27506064,0.28883437,0.01199557,0.00970376,0.27506064,0.28883437,0.01199557,0.00970376,0.26936153,0.28335935,0.0042,0.0232
+[H]ON=C1C([H])=C([H])N2C([H])([H])C12[H],0.17577004,0.20189775,0.28946363,0.00543905,0.17342018,0.19127787,0.25018185,0.0058696,0.17342018,0.19127787,0.25018185,0.0058696,0.17695168,0.20444385,0.2816,0.0057
+[H]c1c([H])c(N(C([H])([H])[H])C([H])([H])[H])n([H])c1[H],0.20509226,0.22238518,0.02308797,0.23720621,0.21110689,0.21906318,0.07870868,0.1562317,0.21110689,0.21906318,0.07870868,0.1562317,0.20344059,0.21610073,0.0349,0.2067
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+[H]c1nc(N([H])C([H])([H])[H])oc1N([H])[H],0.22216981,0.22453899,0.04621252,0.29155885,0.21826811,0.23626579,0.31848832,0.01231714,0.21826811,0.23626579,0.31848832,0.01231714,0.2167512,0.21977199,0.2695,0.0338
+[H]OC1([H])C([H])([H])C2=C([H])C([H])([H])OC21[H],0.21382561,0.24606374,0.06847597,0.0788719,0.20695974,0.23405648,0.0845413,0.06681861,0.20695974,0.23405648,0.0845413,0.06681861,0.21686144,0.24649977,0.1435,0.0385
+[H]N=C([H])OC([H])(C#N)C([H])([H])O[H],0.23450977,0.27824114,0.0019118,0.19076692,0.22612594,0.26235231,0.00133847,0.013087,0.22612594,0.26235231,0.00133847,0.013087,0.22660002,0.26857142,0.0012,0.003
+[H]C1=NC([H])(C([H])([H])C([H])([H])[H])C(=O)N1[H],0.18506663,0.22060125,0.00296768,0.13486958,0.17990521,0.22343812,0.00334621,0.10665061,0.17990521,0.22343812,0.00334621,0.10665061,0.18519455,0.22160946,0.0027,0.1118
+[H]C([H])([H])C#CC1([H])OC([H])([H])C1([H])[H],0.24217532,0.25167074,0.01387284,0.00095696,0.22322166,0.2378494,0.00393734,0.01289066,0.22322166,0.2378494,0.00393734,0.01289066,0.22176013,0.23955415,0.0022,0.0121
+[H]N([H])C(C#N)(C([H])([H])[H])C1([H])OC1([H])[H],0.26678024,0.28909373,0.02802531,0.00676995,0.2629211,0.26966451,0.01621666,0.00909876,0.2629211,0.26966451,0.01621666,0.00909876,0.26274298,0.27565669,0.0227,0.0008
+[H]C([H])([H])C1([H])OC1([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26602289,0.29011713,0.04972332,0.04241957,0.27544573,0.29336133,0.05125109,0.02926997,0.27544573,0.29336133,0.05125109,0.02926997,0.27281964,0.29175289,0.0339,0.044
+[H]C([H])([H])C(OC1([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26228189,0.28267678,0.01137532,0.0226909,0.27269721,0.28860212,0.00626663,0.0120874,0.27269721,0.28860212,0.00626663,0.0120874,0.27148932,0.28783909,0.0063,0.0154
+[H]c1nnn(C([H])([H])C([H])([H])[H])n1,0.22441921,0.24643735,0.00614742,0.07493709,0.21392487,0.23582841,0.00710149,9.242e-05,0.21392487,0.23582841,0.00710149,9.242e-05,0.22201737,0.24021197,0.0074,0.0001
+[H]OC([H])([H])C([H])(C([H])=O)C([H])([H])C([H])([H])[H],0.16256586,0.26829861,0.00026238,0.00167834,0.1570979,0.23831207,0.00021806,0.00338611,0.1570979,0.23831207,0.00021806,0.00338611,0.15761786,0.26216601,0.0002,0.002
+[H]C#CC1([H])OC(=N[H])C([H])([H])O1,0.24984678,0.26374293,0.01009537,0.0028209,0.23998762,0.24205443,0.00717519,0.00312142,0.23998762,0.24205443,0.00717519,0.00312142,0.23609972,0.24205311,0.0002,0.0067
+[H]Oc1nn([H])nc1O[H],0.20734789,0.23405589,0.12933605,0.00062083,0.21442617,0.24221851,0.13427601,0.00044076,0.21442617,0.24221851,0.13427601,0.00044076,0.21177901,0.23150605,0.1428,0.0007
+[H]C#CC1(C([H])([H])[H])N(C([H])([H])[H])C1([H])[H],0.25476519,0.25837987,0.02213042,0.03233207,0.23409067,0.24301985,0.01441024,0.0215331,0.23409067,0.24301985,0.01441024,0.0215331,0.23415935,0.24356718,0.0047,0.0216
+[H]C([H])([H])OC1([H])C([H])([H])C(=O)C1([H])C([H])([H])[H],0.16233321,0.24068391,4.132e-05,0.00511247,0.15765434,0.21697953,0.0001211,0.00270238,0.15765434,0.21697953,0.0001211,0.00270238,0.15835284,0.23998779,0.0001,0.0026
+[H]C1=C(C([H])([H])[H])N(C([H])([H])[H])C(=O)C1([H])[H],0.19550698,0.20473029,0.11248088,0.00059991,0.19509239,0.20055149,0.08625864,0.00078285,0.19509239,0.20055149,0.08625864,0.00078285,0.19536309,0.20445855,0.0924,0.0006
+[H]C#CC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])O[H],0.26981024,0.27141205,0.0060837,0.00047686,0.24975049,0.26088755,0.00013235,0.0024483,0.24975049,0.26088755,0.00013235,0.0024483,0.24282117,0.25254871,0.0001,0.0017
+[H]C(=O)OC([H])([H])C([H])(C#N)N([H])[H],0.22134392,0.26522341,0.0020466,0.03626015,0.21503258,0.25866896,0.00263119,0.04454996,0.21503258,0.25866896,0.00263119,0.04454996,0.21341803,0.25939144,0.0021,0.034
+[H]N1C2([H])C(=O)N3C([H])([H])C3([H])C12[H],0.17177249,0.20971975,0.00020781,0.04864639,0.16555574,0.2058764,4.056e-05,0.03508448,0.16555574,0.2058764,4.056e-05,0.03508448,0.16950259,0.21216121,0.0001,0.0373
+[H]C([H])([H])N1C([H])([H])C([H])(C([H])([H])[H])C1([H])C#N,0.22932803,0.24354194,0.00591875,0.05513748,0.21565789,0.24146505,0.00109509,0.01669855,0.21565789,0.24146505,0.00109509,0.01669855,0.22791932,0.25118164,0.0022,0.0413
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C(=O)N1[H],0.18313545,0.19957455,0.07669267,0.06768534,0.18008678,0.19763939,0.05785023,0.07338397,0.18008678,0.19763939,0.05785023,0.07338397,0.18238323,0.1988359,0.087,0.0479
+[H]OC1([H])C([H])([H])C2(C([H])([H])C([H])([H])C2([H])[H])C1([H])[H],0.26432346,0.29505586,0.0107598,0.00549027,0.27758853,0.29866146,0.00766922,0.0119284,0.27758853,0.29866146,0.00766922,0.0119284,0.26404758,0.29668833,0.0085,0.006
+[H]C([H])(C#N)OC([H])([H])C1([H])OC1([H])[H],0.26968365,0.29537122,0.01508526,0.0159169,0.25407953,0.27156974,0.00659072,0.00482713,0.25407953,0.27156974,0.00659072,0.00482713,0.26047554,0.27862604,0.0044,0.0073
+[H]N1C([H])(C([H])([H])[H])C1(C([H])([H])[H])C1([H])OC1([H])[H],0.26648517,0.28581238,0.01060045,0.00647987,0.2716548,0.29406994,0.01045225,0.05019603,0.2716548,0.29406994,0.01045225,0.05019603,0.26764534,0.2943621,0.0104,0.0044
+[H]c1c([H])c(N([H])C([H])([H])[H])n(C([H])([H])[H])c1[H],0.21747819,0.22972223,0.0559702,0.07949254,0.2180655,0.23178605,0.12956021,0.03869635,0.2180655,0.23178605,0.12956021,0.03869635,0.21210608,0.22523662,0.0919,0.0909
+[H]C1([H])C(=O)C2([H])N3C([H])([H])C3([H])C12[H],0.14671462,0.18516114,0.00125924,0.02017242,0.14170495,0.17208312,0.00116699,0.01041425,0.14170495,0.17208312,0.00116699,0.01041425,0.14427785,0.18929945,0.0005,0.011
+[H]C#CC([H])(C(=O)C([H])=O)C([H])([H])[H],0.10757732,0.17104644,0.00027658,0.00014422,0.09607046,0.15378782,0.00016087,0.00511737,0.09607046,0.15378782,0.00016087,0.00511737,0.10268864,0.16474355,0.0003,0.0002
+[H]C#CC1([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.24641372,0.2643369,0.01283947,0.02676128,0.23079742,0.2447344,0.00613484,0.04166392,0.23079742,0.2447344,0.00613484,0.04166392,0.22813981,0.24058681,0.0059,0.0211
+[H]N1C(=O)C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.22366528,0.26344835,0.00095132,0.01765261,0.2190234,0.27441368,0.00109391,0.0099713,0.2190234,0.27441368,0.00109391,0.0099713,0.21771403,0.26585564,0.0007,0.0005
+[H]N=C([H])OC(C([H])=O)(C([H])([H])[H])C([H])([H])[H],0.16051247,0.23496063,5.867e-05,0.00209494,0.15597693,0.20986897,0.00014587,0.00658233,0.15597693,0.20986897,0.00014587,0.00658233,0.15596781,0.22719903,0.0,0.0012
+[H]c1c(C([H])([H])[H])c(N([H])[H])n([H])c1C([H])([H])[H],0.21327761,0.23273065,8.149e-05,0.00054029,0.22331519,0.23374201,0.00084015,0.24424424,0.22331519,0.23374201,0.00084015,0.24424424,0.20739482,0.22633175,0.0001,0.0006
+[H]C([H])([H])C1([H])C([H])(C#N)C1([H])C#N,0.28189196,0.28975614,0.00037963,0.0254984,0.25577738,0.26388173,0.00067751,0.02512704,0.25577738,0.26388173,0.00067751,0.02512704,0.2561281,0.26344856,0.0002,0.0144
+[H]c1nc(C([H])([H])C([H])([H])C([H])([H])[H])oc1[H],0.24363835,0.24585555,0.23835065,0.00285751,0.23638296,0.2372939,0.01199825,0.2382989,0.23638296,0.2372939,0.01199825,0.2382989,0.23248358,0.24423969,0.2329,0.0022
+[H]C([H])([H])C([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.25680317,0.29228389,0.02352701,0.00263577,0.27060854,0.30379114,0.01526859,0.00099012,0.27060854,0.30379114,0.01526859,0.00099012,0.27267999,0.30607411,0.0204,0.0016
+[H]C(=O)N([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.21171853,0.25679112,0.00111909,0.05105529,0.20725372,0.26596725,0.00122813,0.09523113,0.20725372,0.26596725,0.00122813,0.09523113,0.20655693,0.26034325,0.0011,0.0268
+[H]N1C(=O)C([H])(C([H])([H])C#N)C1([H])[H],0.22264083,0.26628246,0.00078239,0.05180351,0.21783637,0.26858058,0.00161499,0.01231627,0.21783637,0.26858058,0.00161499,0.01231627,0.2165748,0.27188621,0.0008,0.0246
+[H]N([H])C1=NC([H])([H])C([H])([H])OC1=O,0.16135956,0.19894372,0.00170387,0.09732485,0.15262268,0.18591792,0.00108054,0.07572032,0.15262268,0.18591792,0.00108054,0.07572032,0.1604696,0.19243417,0.001,0.0953
+[H]OC([H])([H])C#CC([H])(O[H])C([H])([H])C([H])([H])[H],0.25676575,0.26665483,0.00211847,0.00943573,0.23351734,0.24473898,0.00050244,0.0015185,0.23351734,0.24473898,0.00050244,0.0015185,0.23096951,0.24193551,0.0007,0.0041
+[H]N([H])C(=O)C(=O)C(=O)N([H])[H],0.11204981,0.18878816,0.00105816,0.00927185,0.1014573,0.15431394,0.00032458,0.00931243,0.1014573,0.15431394,0.00032458,0.00931243,0.11064487,0.16698158,0.0003,0.0065
+[H]OC([H])([H])C([H])([H])C(=O)C#N,0.15671436,0.25720803,0.00024524,6.507e-05,0.14821965,0.18023969,0.00013931,0.00023033,0.14821965,0.18023969,0.00013931,0.00023033,0.15142927,0.22366007,0.0002,0.0
+[H]OC12C([H])([H])C1([H])C1(C([H])([H])[H])C([H])([H])C21[H],0.23903216,0.24473751,0.02802158,0.01458525,0.25129071,0.25525655,0.00594232,0.01387423,0.25129071,0.25525655,0.00594232,0.01387423,0.24088815,0.24810205,0.0214,0.0112
+[H]OC1([H])C([H])([H])C2([H])OC(=O)C12[H],0.21929097,0.26540532,0.00309399,0.03100614,0.21222757,0.24502125,0.00383217,0.00596239,0.21222757,0.24502125,0.00383217,0.00596239,0.21291824,0.26411005,0.0025,0.0071
+[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])N([H])C1([H])[H],0.14201913,0.18807924,0.00040829,0.01639927,0.1332416,0.16202382,0.00119779,0.00911848,0.1332416,0.16202382,0.00119779,0.00911848,0.14236689,0.18291977,0.0006,0.0204
+[H]N(C([H])([H])[H])C([H])([H])C([H])(C#N)OC([H])([H])[H],0.24291217,0.26532349,0.00253086,0.00306912,0.21922446,0.23279062,0.00047372,0.00184224,0.21922446,0.23279062,0.00047372,0.00184224,0.2381834,0.25099054,0.0013,0.0017
+[H]N=C([H])N([H])C(=O)N([H])C([H])=O,0.18681187,0.20728217,0.00127534,0.00029691,0.17523174,0.19619697,0.00112423,0.0002325,0.17523174,0.19619697,0.00112423,0.0002325,0.17972993,0.19944961,0.0011,0.0002
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.31275779,0.31668307,0.02082638,0.04629221,0.32473042,0.32649155,0.01245529,0.03433224,0.32473042,0.32649155,0.01245529,0.03433224,0.31499317,0.31625367,0.0203,0.0346
+[H]N=C([H])N(C(=O)C([H])=O)C([H])([H])[H],0.12531409,0.17653111,7.037e-05,3.965e-05,0.11566807,0.16055071,9.8e-07,1.3e-07,0.11566807,0.16055071,9.8e-07,1.3e-07,0.12091998,0.17249398,0.0001,0.0001
+[H]C#CC([H])([H])n1c([H])nc([H])c1[H],0.23987443,0.24509384,0.09806181,0.00133447,0.22372324,0.23686111,0.01265575,0.00098436,0.22372324,0.23686111,0.01265575,0.00098436,0.2327592,0.237114,0.0983,0.0077
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])OC([H])([H])C1([H])[H],0.24429748,0.26674709,0.06569566,0.00825983,0.22964606,0.2675388,0.04112694,0.00690419,0.22964606,0.2675388,0.04112694,0.00690419,0.24355615,0.26275033,0.1517,0.0072
+[H]N1C([H])(C([H])([H])C([H])([H])[H])C1(C#N)C([H])([H])[H],0.2618083,0.28035622,0.02788965,0.08091261,0.24797534,0.26321019,0.0306729,0.08924115,0.24797534,0.26321019,0.0306729,0.08924115,0.25281331,0.27017369,0.0291,0.0653
+[H]OC([H])([H])C([H])(O[H])C1(C([H])([H])[H])OC1([H])[H],0.28130604,0.29397495,0.00230532,0.01011178,0.2892788,0.2987673,0.00053406,0.00287245,0.2892788,0.2987673,0.00053406,0.00287245,0.28092654,0.29897414,0.0006,0.0059
+[H]N1C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.22311246,0.26353676,0.00066382,0.01642287,0.21852693,0.27626649,0.0011479,0.00924219,0.21852693,0.27626649,0.0011479,0.00924219,0.21735388,0.26761594,0.0006,0.0024
+[H]C1=C([H])C2([H])OC2([H])C([H])([H])C1=O,0.13630448,0.19497382,0.00093302,0.03788561,0.12939862,0.18117111,0.0007546,0.01870804,0.12939862,0.18117111,0.0007546,0.01870804,0.13809294,0.19831406,0.0009,0.1204
+[H]N1C(=O)C2([H])C([H])([H])OC2([H])C1([H])[H],0.21128405,0.25913207,0.00039855,0.08186041,0.20804791,0.25695188,0.00087264,0.00693946,0.20804791,0.25695188,0.00087264,0.00693946,0.20893461,0.26622681,0.0004,0.0798
+[H]C([H])([H])C([H])(N1C([H])([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H],0.25685137,0.27356007,0.0772712,0.01110424,0.26730382,0.2850214,0.05773928,0.01552049,0.26730382,0.2850214,0.05773928,0.01552049,0.26770046,0.28086039,0.0582,0.0156
+[H]c1oc([H])c(C2([H])OC2([H])[H])c1[H],0.2384872,0.24541937,0.06785846,0.03183023,0.23356972,0.24531126,0.0849993,0.00441974,0.23356972,0.24531126,0.0849993,0.00441974,0.22583563,0.24896565,0.0927,0.0023
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H],0.26916462,0.28636815,0.01075613,0.01984669,0.27768733,0.29975252,0.00707656,0.04776947,0.27768733,0.29975252,0.00707656,0.04776947,0.27792412,0.29515221,0.0094,0.02
+[H]Oc1nnn(C([H])([H])C([H])([H])[H])n1,0.22228402,0.23132374,0.10555047,0.00816422,0.2203621,0.22598108,0.00988037,0.12439799,0.2203621,0.22598108,0.00988037,0.12439799,0.22603408,0.22712186,0.1173,0.0311
+[H]Oc1nnc([H])nc1[H],0.12484411,0.17872321,0.00576224,0.06991185,0.11811007,0.16451689,0.00543783,4.611e-05,0.11811007,0.16451689,0.00543783,4.611e-05,0.12770023,0.17659153,0.0057,0.0
+[H]OC1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.26238571,0.26607139,0.00132522,0.0451356,0.27223119,0.27826088,0.03307992,0.00822754,0.27223119,0.27826088,0.03307992,0.00822754,0.26810103,0.26840237,0.0106,0.0009
+[H]N1C([H])([H])C([H])([H])N([H])C([H])(C#N)C1([H])[H],0.21671687,0.23204048,0.00371658,0.03858716,0.20871029,0.22562384,0.0023844,0.02409103,0.20871029,0.22562384,0.0023844,0.02409103,0.21757071,0.23204994,0.003,0.0275
+[H]N1C([H])([H])C(=O)C([H])([H])C1([H])C#N,0.16381035,0.22469598,6.969e-05,0.00399422,0.16012234,0.19594824,8.44e-05,0.00393383,0.16012234,0.19594824,8.44e-05,0.00393383,0.16080402,0.21880548,0.0,0.0041
+[H]C1([H])C2([H])OC3([H])C([H])([H])C1([H])C3([H])C2([H])[H],0.2590287,0.28721821,0.0070962,0.03270468,0.2740212,0.30673384,0.00544823,0.01888906,0.2740212,0.30673384,0.00544823,0.01888906,0.27503195,0.30289896,0.0062,0.0235
+[H]Oc1noc([H])c1N([H])C([H])([H])[H],0.20503183,0.21610359,0.10335376,0.00477196,0.20358895,0.22413362,0.09025959,0.00186839,0.20358895,0.22413362,0.09025959,0.00186839,0.20457247,0.21568179,0.0979,0.0055
+[H]Oc1nc([H])c2n1C([H])([H])C2([H])[H],0.22313419,0.23719286,3.706e-05,0.0010051,0.23627196,0.24390762,0.00017216,0.00020758,0.23627196,0.24390762,0.00017216,0.00020758,0.22060253,0.23438352,0.0,0.0008
+[H]C#CC1([H])N([H])C1([H])C#CC([H])([H])[H],0.2396495,0.25699652,0.00179715,0.07187412,0.21931234,0.22910079,0.00088323,0.0577907,0.21931234,0.22910079,0.00088323,0.0577907,0.220665,0.23063142,0.0014,0.033