diff --git "a/test_data.csv" "b/test_data.csv"
new file mode 100644--- /dev/null
+++ "b/test_data.csv"
@@ -0,0 +1,2180 @@
+smiles,E1-CC2,E2-CC2,f1-CC2,f2-CC2,E1-PBE0,E2-PBE0,f1-PBE0,f2-PBE0,E1-PBE0.1,E2-PBE0.1,f1-PBE0.1,f2-PBE0.1,E1-CAM,E2-CAM,f1-CAM,f2-CAM
+[H]N1C(=O)C([H])(C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.22247112,0.26476532,0.00111913,0.03307207,0.21727199,0.27702201,0.00203715,0.03448784,0.21727199,0.27702201,0.00203715,0.03448784,0.216663,0.26940563,0.0012,0.0024
+[H]OC([H])([H])C1([H])OC1([H])C1([H])N([H])C1([H])[H],0.27025609,0.27644793,0.00128642,0.00617623,0.27877873,0.28594209,0.00990868,0.00230045,0.27877873,0.28594209,0.00990868,0.00230045,0.26939093,0.27551337,0.0013,0.0072
+[H]C#CC12N([H])C3([H])C1([H])OC32[H],0.22355987,0.22455487,0.0096995,0.00685532,0.21331986,0.22359587,0.0025295,0.00252473,0.21331986,0.22359587,0.0025295,0.00252473,0.2177177,0.22966123,0.0015,0.0052
+[H]C([H])([H])C1([H])OC2([H])C([H])(C([H])([H])[H])C([H])([H])C12[H],0.25857392,0.2617936,0.00584577,0.02067169,0.27041486,0.28128438,0.00922867,0.01148134,0.27041486,0.28128438,0.00922867,0.01148134,0.26910061,0.27720384,0.0043,0.0215
+[H]N1C([H])([H])C1([H])C1([H])N([H])C1([H])[H],0.25639038,0.27679338,0.01606056,0.0047649,0.25942035,0.28144594,0.01471266,0.00648924,0.25942035,0.28144594,0.01471266,0.00648924,0.25582308,0.27642475,0.0137,0.0047
+[H]OC([H])([H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.28360922,0.3060889,0.00276102,0.00080777,0.27499037,0.27610107,0.00925197,8.054e-05,0.27499037,0.27610107,0.00925197,8.054e-05,0.27881713,0.27954844,0.0014,0.0005
+[H]N=C1OC([H])([H])C([H])([H])N([H])C1([H])C([H])([H])[H],0.22988324,0.24026522,0.00897339,0.01848965,0.22171683,0.23623417,0.01056973,0.00832412,0.22171683,0.23623417,0.01056973,0.00832412,0.22817656,0.2371728,0.0078,0.0081
+[H]OC1(C([H])([H])[H])C(=O)N2C([H])([H])C21[H],0.17440779,0.23360549,0.00312872,0.0041776,0.16695201,0.22300489,0.00250677,0.00202539,0.16695201,0.22300489,0.00250677,0.00202539,0.17111956,0.23026392,0.0021,0.0019
+[H]C1=C([H])C([H])([H])OC1([H])[H],0.23438991,0.26518154,0.0718407,0.02051454,0.21985889,0.27643798,0.07951338,0.03589943,0.21985889,0.27643798,0.07951338,0.03589943,0.23363016,0.2643085,0.1202,0.0165
+[H]C#CC([H])([H])C1(O[H])C([H])([H])C1([H])C([H])([H])[H],0.26654258,0.27006609,0.01002757,0.0021693,0.24730624,0.25723116,0.00077861,0.00579267,0.24730624,0.25723116,0.00077861,0.00579267,0.24131445,0.25240907,0.0002,0.0034
+[H]N1C2([H])C([H])([H])C([H])(C([H])([H])C#N)C12[H],0.24673432,0.27466535,0.00996871,0.01524243,0.2555945,0.26804372,0.00534235,0.0353296,0.2555945,0.26804372,0.00534235,0.0353296,0.24691872,0.27689514,0.0076,0.0119
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])([H])O1,0.26888141,0.2938584,0.01220341,0.00649572,0.27811849,0.30634504,0.01381501,0.01466984,0.27811849,0.30634504,0.01381501,0.01466984,0.27050076,0.29595334,0.0089,0.0099
+[H]C(=O)C(=O)C([H])([H])C([H])([H])[H],0.10936691,0.1721426,0.00011516,5.299e-05,0.0984435,0.16169987,2.24e-05,5.79e-05,0.0984435,0.16169987,2.24e-05,5.79e-05,0.10450773,0.16598568,0.0001,0.0001
+[H]OC([H])([H])C1([H])N2C([H])([H])C1([H])C2([H])[H],0.24565849,0.26969618,0.00132752,0.02187068,0.26937468,0.28508168,0.00149241,0.01413986,0.26937468,0.28508168,0.00149241,0.01413986,0.2546471,0.28109926,0.0063,0.0062
+[H]OC([H])(C#N)C([H])(C([H])=O)C([H])([H])[H],0.15782472,0.26580607,7.149e-05,0.00363073,0.15184021,0.24178096,0.00014241,0.00140908,0.15184021,0.24178096,0.00014241,0.00140908,0.15273387,0.26000148,0.0,0.0003
+[H]c1nc(=O)n([H])nc1F,0.13590687,0.14796025,0.0020432,0.05356747,0.13055489,0.15123351,0.00187417,0.04831056,0.13055489,0.15123351,0.00187417,0.04831056,0.14051105,0.15506745,0.0028,0.0548
+[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]C([H])([H])C([H])([H])C1([H])C2([H])OC([H])(C([H])([H])[H])C21[H],0.25650397,0.25824064,0.01914513,0.00525521,0.26906923,0.27606931,0.00742992,0.02328115,0.26906923,0.27606931,0.00742992,0.02328115,0.26460984,0.2696298,0.0027,0.0269
+[H]C(=O)OC([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21894427,0.28680326,0.00090042,0.19747143,0.21342225,0.29183839,0.0011995,0.11561248,0.21342225,0.29183839,0.0011995,0.11561248,0.21137844,0.29078271,0.001,0.1564
+[H]c1oc2c(c1[H])c([H])c([H])n2[H],0.21281232,0.23302581,0.22085897,0.00717202,0.21065805,0.22908611,0.18427543,0.04197338,0.21065805,0.22908611,0.18427543,0.04197338,0.21070593,0.2204886,0.2329,0.0009
+[H]c1nc(N([H])C([H])([H])C([H])([H])[H])c([H])o1,0.19932479,0.23036435,0.05557948,0.01014112,0.19653701,0.24006714,0.04699718,0.00780035,0.19653701,0.24006714,0.04699718,0.00780035,0.20065867,0.22910632,0.0628,0.0104
+[H]OC([H])(C([H])([H])[H])C1([H])OC([H])([H])C([H])([H])O1,0.27415761,0.2881923,0.03289655,0.00171163,0.28231887,0.29916638,0.03074675,0.0018582,0.28231887,0.29916638,0.03074675,0.0018582,0.27898618,0.29023882,0.0296,0.0023
+[H]c1noc(N([H])[H])c([H])c1=O,0.14228146,0.18005705,0.00033691,0.15804812,0.1341261,0.17248945,0.00014563,0.08060095,0.1341261,0.17248945,0.00014563,0.08060095,0.14470782,0.18218111,0.0003,0.1258
+[H]C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])C12[H],0.2557451,0.26412585,0.00374547,0.00609323,0.26804711,0.27732446,0.00297126,0.00511213,0.26804711,0.27732446,0.00297126,0.00511213,0.26357351,0.27555012,0.0025,0.006
+[H]c1nnc2onc([H])n12,0.19999113,0.20747669,0.05770916,0.00419779,0.18852374,0.1951579,0.00321982,0.0375466,0.18852374,0.1951579,0.00321982,0.0375466,0.20578152,0.21087865,0.0534,0.0056
+[H]OC([H])([H])C(=NC([H])([H])[H])OC([H])=O,0.20538551,0.21663129,0.00395909,0.00427325,0.19245274,0.20414695,0.0050804,0.00258426,0.19245274,0.20414695,0.0050804,0.00258426,0.19818544,0.2069722,0.0038,0.0024
+[H]C(=O)C12C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.16758605,0.25757496,0.00025574,0.25353558,0.16280439,0.24810789,0.00016751,0.19878074,0.16280439,0.24810789,0.00016751,0.19878074,0.16329563,0.25202687,0.0002,0.2385
+[H]OC12C([H])([H])C1([H])C1([H])N([H])C12[H],0.22644703,0.24780269,0.00221812,0.00364009,0.23545763,0.24772257,0.0014575,0.00081903,0.23545763,0.24772257,0.0014575,0.00081903,0.22819126,0.24664677,0.0022,0.0027
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])OC12[H],0.25520642,0.25819783,0.00262754,0.0114236,0.26095644,0.26904216,0.00801864,0.00288121,0.26095644,0.26904216,0.00801864,0.00288121,0.25652132,0.26481931,0.0017,0.0088
+[H]C1([H])OC([H])([H])C([H])([H])C([H])([H])C1=O,0.15622327,0.2423649,0.00019296,0.00633727,0.14992296,0.22447922,0.00027988,0.00449335,0.14992296,0.22447922,0.00027988,0.00449335,0.15340271,0.24239488,0.0002,0.005
+[H]N([H])C(=O)C1([H])N([H])C(=O)C1([H])[H],0.21342577,0.22067044,0.00033044,0.00164624,0.2097737,0.215843,0.00122387,0.00120449,0.2097737,0.215843,0.00122387,0.00120449,0.21024289,0.21470426,0.0004,0.0012
+[H]C([H])([H])C1([H])C2([H])N3C([H])([H])C2([H])C31C([H])([H])[H],0.24854424,0.26138994,0.01428986,0.01301297,0.26677106,0.27950862,0.01486609,0.00278703,0.26677106,0.27950862,0.01486609,0.00278703,0.26585564,0.27413894,0.0038,0.0173
+[H]C([H])([H])C1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.2629763,0.2807029,0.0618009,0.01906599,0.27009989,0.29344434,0.04186508,0.00011286,0.27009989,0.29344434,0.04186508,0.00011286,0.27006712,0.28569293,0.0404,0.0164
+[H]C#Cc1c([H])oc([H])c1N([H])[H],0.19031603,0.21930946,0.05838631,0.00259638,0.17765442,0.21370578,0.04940734,0.12634023,0.17765442,0.21370578,0.04940734,0.12634023,0.18979557,0.20920656,0.0546,0.1133
+[H]C(=O)C([H])([H])C1([H])OC([H])([H])C1([H])C([H])([H])[H],0.15964307,0.24633996,0.00046413,0.00927592,0.15394473,0.21217793,0.00047567,0.00984666,0.15394473,0.21217793,0.00047567,0.00984666,0.15463014,0.23897351,0.0003,0.012
+[H]C1([H])C(=O)C2([H])C([H])([H])C12C#N,0.17097236,0.24951455,0.00023205,0.09900666,0.16454874,0.22977509,0.00015578,0.066613,0.16454874,0.22977509,0.00015578,0.066613,0.1661731,0.23825323,0.0001,0.0891
+[H]c1nnc(N([H])[H])nc1[H],0.12056919,0.15880905,0.00565607,0.06084553,0.11304453,0.16375559,0.00522492,0.04815621,0.11304453,0.16375559,0.00522492,0.04815621,0.12161087,0.16675006,0.0052,0.0659
+[H]OC1([H])C(=O)C([H])=C([H])C1([H])C([H])([H])[H],0.14766026,0.21813456,0.00030224,0.01053564,0.14178354,0.18938522,0.00039753,0.00414154,0.14178354,0.18938522,0.00039753,0.00414154,0.1495771,0.21545027,0.0003,0.0045
+[H]C(=O)C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.15966165,0.23125321,0.00024632,0.00374128,0.15434475,0.19453267,0.00024929,0.00170623,0.15434475,0.19453267,0.00024929,0.00170623,0.15478816,0.21702314,0.0002,0.002
+[H]Oc1nnn([H])c1C([H])([H])[H],0.21143878,0.22915453,0.11573619,0.01115641,0.21582439,0.21596644,0.14232004,0.01183504,0.21582439,0.21596644,0.14232004,0.01183504,0.21355033,0.22027546,0.1575,0.0106
+[H]OC([H])([H])c1c([H])nnn1C([H])([H])[H],0.2237843,0.23738668,0.00716438,0.08940891,0.21094403,0.24262424,0.00786855,0.13512113,0.21094403,0.24262424,0.00786855,0.13512113,0.21665565,0.23811358,0.008,0.1493
+[H]C1=C([H])C2(C([H])([H])C2([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.24508379,0.26680891,0.33635238,0.03996679,0.23627781,0.26982299,0.31774298,0.0158895,0.23627781,0.26982299,0.31774298,0.0158895,0.2354419,0.26091654,0.3348,0.0234
+[H]OC1([H])C2(O[H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.23803322,0.25098766,0.00710319,0.01477164,0.25022994,0.26138926,0.0024769,0.01758899,0.25022994,0.26138926,0.0024769,0.01758899,0.23944023,0.25050913,0.0057,0.0117
+[H]C#Cc1noc(N([H])[H])c1[H],0.2031079,0.22698738,0.13654594,0.00239759,0.19337473,0.21006483,0.09034314,0.00052302,0.19337473,0.21006483,0.09034314,0.00052302,0.19928057,0.21130862,0.1098,0.0003
+[H]OC1([H])C([H])([H])C2([H])C3([H])OC2([H])C13[H],0.24282945,0.26621097,0.00261932,0.00426625,0.26072265,0.28085988,0.00381622,0.0034555,0.26072265,0.28085988,0.00381622,0.0034555,0.25849475,0.26618639,0.0014,0.0026
+[H]C([H])([H])C1([H])OC([H])(C#N)C1([H])C([H])([H])[H],0.24864828,0.27079575,0.00561337,0.00756449,0.23898658,0.26427637,0.00349159,0.00320307,0.23898658,0.26427637,0.00349159,0.00320307,0.25001669,0.26262905,0.004,0.0018
+[H]N1C(=O)C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.20918413,0.25524464,0.00089961,0.10639186,0.20575827,0.25811086,0.00124459,0.06038619,0.20575827,0.25811086,0.00124459,0.06038619,0.20683255,0.25810521,0.0007,0.0017
+[H]OC([H])([H])c1c([H])c([H])n([H])c1[H],0.23335369,0.23544967,0.00018831,0.00800784,0.23860948,0.24137848,0.00248307,0.05669984,0.23860948,0.24137848,0.00248307,0.05669984,0.22634277,0.23207934,0.0002,0.1011
+[H]OC12C([H])([H])OC1(C([H])([H])[H])C2([H])[H],0.24217216,0.25465584,0.01588165,0.01950875,0.25852494,0.26586565,0.00936186,0.02975218,0.25852494,0.26586565,0.00936186,0.02975218,0.2490318,0.26022932,0.0129,0.02
+[H]C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])OC1([H])[H],0.27521884,0.29727197,0.04548659,0.03662102,0.28923836,0.30167601,0.05603323,0.00668087,0.28923836,0.30167601,0.05603323,0.00668087,0.28205475,0.30168991,0.0458,0.0009
+[H]C1=C([H])C2([H])OC1([H])C([H])([H])C([H])([H])C2([H])[H],0.21565892,0.2557538,0.01433149,0.09970431,0.21197475,0.24941237,0.01843837,0.08616987,0.21197475,0.24941237,0.01843837,0.08616987,0.22538729,0.24779335,0.0384,0.0935
+[H]N=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])N1[H],0.13936547,0.17410573,0.00106472,0.08793012,0.13258386,0.16247065,0.0008381,0.05555699,0.13258386,0.16247065,0.0008381,0.05555699,0.13688389,0.17383166,0.0008,0.0768
+[H]OC1([H])C2([H])C3([H])C(=O)C2([H])C13[H],0.190906,0.26805727,2.452e-05,0.00705715,0.1856524,0.26055524,1.182e-05,0.02069259,0.1856524,0.26055524,1.182e-05,0.02069259,0.1850549,0.26799813,0.0,0.0034
+[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]N1C2([H])C([H])([H])C3([H])C1([H])C23C#N,0.23916645,0.24834285,0.00874838,0.00069324,0.2289939,0.23228452,0.00294215,4.978e-05,0.2289939,0.23228452,0.00294215,4.978e-05,0.23223001,0.24188773,0.0006,0.0035
+[H]c1nc(C2([H])C([H])([H])C2([H])[H])c([H])n1[H],0.23037704,0.2316876,0.07012015,7.89e-06,0.23166886,0.23976047,0.06909614,3.576e-05,0.23166886,0.23976047,0.06909614,3.576e-05,0.22618842,0.22697118,0.0,0.083
+[H]C([H])([H])C1([H])OC(=O)C(=O)O1,0.16726145,0.24507608,3.579e-05,0.25058824,0.1563033,0.20198321,0.00030674,2.062e-05,0.1563033,0.20198321,0.00030674,2.062e-05,0.16107597,0.20510166,0.0001,0.0
+[H]C(=O)C#CC([H])([H])N1C([H])([H])C1([H])[H],0.14908517,0.21068956,0.00022518,0.00113013,0.13978977,0.17309881,0.00018186,0.00996883,0.13978977,0.17309881,0.00018186,0.00996883,0.14489892,0.18203411,0.0003,0.0002
+[H]c1nc(C([H])([H])C([H])([H])[H])c([H])o1,0.23911871,0.24701992,0.10852259,0.00310035,0.2377949,0.23862817,0.11003634,0.00299285,0.2377949,0.23862817,0.11003634,0.00299285,0.23202422,0.24278809,0.1231,0.0031
+[H]OC([H])([H])C([H])([H])O[H],0.26011314,0.28758913,0.00150981,0.02465486,0.26575952,0.29922712,0.00104317,0.01625896,0.26575952,0.29922712,0.00104317,0.01625896,0.25593333,0.28496897,0.0019,0.0191
+[H]OC1([H])C([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2530956,0.27708326,0.00167056,0.00245017,0.2630117,0.28298976,0.00225869,0.00179908,0.2630117,0.28298976,0.00225869,0.00179908,0.25201585,0.27552439,0.0012,0.0017
+[H]C1=C([H])C2([H])C3([H])OC2(C1([H])[H])C3([H])[H],0.20874678,0.24637549,0.00573756,0.0026077,0.20746448,0.23920491,0.00651075,0.0435266,0.20746448,0.23920491,0.00651075,0.0435266,0.23094011,0.2439604,0.0102,0.1151
+[H]C#CC([H])(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26405385,0.27143762,0.0005402,0.01462366,0.2420981,0.25798197,0.00052353,0.00646596,0.2420981,0.25798197,0.00052353,0.00646596,0.23577632,0.25036213,0.0003,0.003
+[H]N([H])C(=O)C1([H])OC(=O)C1([H])[H],0.21385417,0.22755979,0.00044046,0.00064666,0.21052466,0.22012526,0.00090527,0.00118002,0.21052466,0.22012526,0.00090527,0.00118002,0.21128657,0.21969114,0.0004,0.0006
+[H]C#CC12N([H])C1([H])C(=O)C2([H])[H],0.16652126,0.2083549,0.00442032,0.06444789,0.15894766,0.18973469,0.00664696,0.05157664,0.15894766,0.18973469,0.00664696,0.05157664,0.16177421,0.20105556,0.0031,0.0617
+[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C([H])([H])[H],0.21836265,0.26160541,0.00049555,0.04889917,0.21425482,0.26505852,0.00078859,0.08052902,0.21425482,0.26505852,0.00078859,0.08052902,0.21559359,0.26220276,0.0005,0.0257
+[H]C([H])([H])C1([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.25603718,0.28299528,0.01192394,0.05597662,0.27178075,0.29738202,0.00714795,0.0432006,0.27178075,0.29738202,0.00714795,0.0432006,0.27190458,0.29776508,0.0071,0.054
+[H]C(=O)C1([H])C([H])([H])C1([H])C#N,0.16369874,0.28015419,8.544e-05,-8.08e-06,0.15723334,0.25055676,0.00010695,0.03901006,0.15723334,0.25055676,0.00010695,0.03901006,0.15841164,0.26052699,0.0001,0.0133
+[H]OC([H])([H])C12OC1([H])C([H])([H])OC2([H])[H],0.27805678,0.28460152,0.00456342,0.04049673,0.28573219,0.29592979,0.00529927,0.02645998,0.28573219,0.29592979,0.00529927,0.02645998,0.27875833,0.29051444,0.0017,0.0414
+[H]C1=C([H])C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.26487106,0.27804462,0.21667991,0.01046959,0.25420484,0.27581628,0.21195467,0.0008048,0.25420484,0.27581628,0.21195467,0.0008048,0.25136171,0.27073228,0.2233,0.0062
+[H]C#CC1([H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.26711211,0.27665707,9.544e-05,0.0018505,0.24602232,0.25690665,1.81e-05,0.00195364,0.24602232,0.25690665,1.81e-05,0.00195364,0.24008702,0.249267,0.0,0.0012
+[H]c1c(OC([H])([H])C([H])([H])[H])nn([H])c1[H],0.22336801,0.2698353,0.07069394,0.07568119,0.23086265,0.25484841,0.07282145,0.00167547,0.23086265,0.25484841,0.07282145,0.00167547,0.23126718,0.24444549,0.0862,0.0019
+[H]C([H])(C(=O)[O-])C([H])([H])[N+]([H])([H])[H],0.13485697,0.14493472,0.10585057,0.00142384,0.1184965,0.12602709,0.05701191,0.01405844,0.1184965,0.12602709,0.05701191,0.01405844,0.14362739,0.15591636,0.0676,0.0001
+[H]C([H])([H])C([H])(C([H])([H])[H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.31095358,0.32573366,0.00136292,0.02483083,0.32102581,0.33304861,0.00406974,0.02305963,0.32102581,0.33304861,0.00406974,0.02305963,0.31491232,0.32542998,0.0015,0.0203
+[H]OC([H])([H])C([H])([H])C([H])([H])C(=O)N([H])[H],0.21635994,0.25737148,0.00039986,0.0280699,0.21404091,0.27418417,0.00079955,0.01724514,0.21404091,0.27418417,0.00079955,0.01724514,0.21305789,0.26317662,0.0003,0.0
+[H]OC12C([H])([H])C3([H])N(C1([H])C([H])([H])[H])C32[H],0.24539166,0.26612486,0.0061461,0.0037386,0.2602437,0.28127507,0.00376784,0.00282104,0.2602437,0.28127507,0.00376784,0.00282104,0.25434208,0.26915941,0.0039,0.0044
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.30702978,0.3179506,0.00222203,0.07077424,0.316408,0.32459853,0.00237167,0.06788951,0.316408,0.32459853,0.00237167,0.06788951,0.30649305,0.31372164,0.0021,0.0579
+[H]OC1(C#N)C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26395681,0.28540361,0.00688512,0.0014607,0.24662001,0.27491494,0.00269758,0.01438062,0.24662001,0.27491494,0.00269758,0.01438062,0.24662472,0.27582206,0.0024,0.007
+[H]C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.17097384,0.24912889,4.65e-06,0.01519792,0.16680005,0.27192751,5.79e-06,0.00841236,0.16680005,0.27192751,5.79e-06,0.00841236,0.16709183,0.26215131,0.0,0.011
+[H]OC1([H])C([H])([H])C12OC([H])(C([H])([H])[H])C2([H])[H],0.24710992,0.25927094,0.00920536,0.02155065,0.25204769,0.27384604,0.00196593,0.02932531,0.25204769,0.27384604,0.00196593,0.02932531,0.25332045,0.26621579,0.0054,0.0059
+[H]OC1([H])C([H])([H])OC([H])(C#N)C1([H])[H],0.26734131,0.27660102,0.01121454,0.00973231,0.25215053,0.27712528,0.00864753,0.0182663,0.25215053,0.27712528,0.00864753,0.0182663,0.26133915,0.27409117,0.0055,0.0087
+[H]OC1([H])C([H])([H])C1([H])C([H])([H])OC([H])=O,0.21897175,0.27377688,0.00105427,0.00589349,0.21356671,0.27485445,0.00128934,0.01860743,0.21356671,0.27485445,0.00128934,0.01860743,0.2112976,0.27070288,0.0011,0.003
+[H]C([H])([H])C12C([H])([H])C([H])([H])OC([H])(C1([H])[H])C2([H])[H],0.25685552,0.28027621,0.00484869,0.02306059,0.26984899,0.2900632,0.00304229,0.01125277,0.26984899,0.2900632,0.00304229,0.01125277,0.2694681,0.28981253,0.002,0.0131
+[H]OC1([H])C([H])([H])C1(C#CC([H])([H])[H])C([H])([H])[H],0.25377402,0.26800001,0.00235318,0.0267627,0.22953553,0.24275619,0.00204007,0.01465434,0.22953553,0.24275619,0.00204007,0.01465434,0.22931212,0.24304901,0.0018,0.0199
+[H]C#CC1(O[H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24165299,0.26799276,0.00356021,0.04110675,0.22290698,0.24834151,0.00184719,0.04348581,0.22290698,0.24834151,0.00184719,0.04348581,0.21922443,0.24229198,0.0013,0.03
+[H]N=c1nnn(C([H])([H])[H])nc1[H],0.14315424,0.19060062,0.03078954,0.42953455,0.12600234,0.1433016,0.0049055,0.01697506,0.12600234,0.1433016,0.0049055,0.01697506,0.13462748,0.14608959,0.0056,0.0198
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])OC([H])([H])C12[H],0.27084598,0.29805259,0.03960864,0.00507593,0.27962342,0.3099421,0.02942711,0.00109888,0.27962342,0.3099421,0.02942711,0.00109888,0.2817828,0.30417784,0.0328,0.001
+[H]c1nc(C#N)n(C([H])([H])[H])n1,0.22396485,0.25165549,0.18461184,0.14465327,0.19888272,0.21862493,0.00436622,0.21094641,0.19888272,0.21862493,0.00436622,0.21094641,0.21163936,0.21794187,0.0043,0.2319
+[H]C1([H])OC2([H])C([H])([H])C12C1([H])C([H])([H])C1([H])[H],0.24733734,0.26539605,0.00447839,0.0021536,0.25901248,0.2726037,0.00656995,0.00214277,0.25901248,0.2726037,0.00656995,0.00214277,0.25414363,0.27152607,0.0048,0.0018
+[H]C(=O)C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H],0.10759779,0.15014396,0.00400862,0.03507666,0.09397139,0.12233673,0.00794561,0.02748123,0.09397139,0.12233673,0.00794561,0.02748123,0.10261514,0.14213169,0.0036,0.0267
+[H]N=C1OC([H])(C([H])([H])[H])OC1=N[H],0.21308156,0.21600134,0.00748266,0.00025749,0.19725519,0.20236464,0.00761802,8.875e-05,0.19725519,0.20236464,0.00761802,8.875e-05,0.20394773,0.20737644,0.006,0.0001
+[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]N=C1OC([H])([H])C([H])([H])C(N([H])[H])=C1[H],0.20950037,0.22249379,0.53832376,0.04071512,0.20609849,0.20789899,0.10386613,0.37550817,0.20609849,0.20789899,0.10386613,0.37550817,0.20455409,0.21725834,0.4705,0.042
+[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]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.2656169,0.2886582,0.00821116,0.02401271,0.2795582,0.29631904,0.00579139,0.02631264,0.2795582,0.29631904,0.00579139,0.02631264,0.26344489,0.28473377,0.0049,0.0223
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.28038263,0.29318922,0.00275765,0.01840669,0.28685456,0.30456193,0.00243569,0.01064155,0.28685456,0.30456193,0.00243569,0.01064155,0.27953374,0.29614444,0.0017,0.0153
+[H]c1c(N([H])[H])c(C#N)n([H])c1[H],0.19490774,0.20540046,0.1696298,0.00023547,0.18544901,0.18933151,0.00670839,0.18084873,0.18544901,0.18933151,0.00670839,0.18084873,0.18999769,0.19141989,0.1589,0.0788
+[H]Oc1c([H])c(C([H])([H])O[H])nn1[H],0.22781666,0.2408467,0.00100546,0.06075777,0.23430064,0.24409178,0.0015347,0.05285192,0.23430064,0.24409178,0.0015347,0.05285192,0.22105087,0.24209353,0.001,0.0783
+[H]N=C1N([H])C(C([H])([H])C([H])([H])[H])=NC1([H])[H],0.21913618,0.23201309,0.00994287,0.00043564,0.20948477,0.2201723,0.0092077,0.13966878,0.20948477,0.2201723,0.0092077,0.13966878,0.21729141,0.22109497,0.0084,0.1573
+[H]C1([H])OC2([H])OC3([H])C([H])([H])C2([H])C13[H],0.27073519,0.28398982,0.00518074,0.01701895,0.28564653,0.30515975,0.00487228,0.00295228,0.28564653,0.30515975,0.00487228,0.00295228,0.28571866,0.30052496,0.0044,0.0098
+[H]N1C(=NC([H])([H])[H])C([H])(OC([H])([H])[H])C1([H])[H],0.21788222,0.23575226,0.00984509,0.01683892,0.20981835,0.24490054,0.00483784,0.08658456,0.20981835,0.24490054,0.00483784,0.08658456,0.21450214,0.23639004,0.0059,0.0228
+[H]OC1([H])C([H])([H])N2C([H])([H])C([H])(O[H])C21[H],0.21488001,0.2443119,0.01357393,0.00560489,0.22196381,0.25553777,0.00814136,0.00168396,0.22196381,0.25553777,0.00814136,0.00168396,0.22573273,0.25150136,0.0107,0.0016
+[H]C#CC1([H])OC1([H])C(=O)N([H])[H],0.20613886,0.25016801,0.00075253,0.02656689,0.1984625,0.2272445,0.00082872,0.01555705,0.1984625,0.2272445,0.00082872,0.01555705,0.20406533,0.22385117,0.0006,0.0102
+[H]OC12C(=O)C3([H])N([H])C1([H])C32[H],0.17529343,0.22480305,0.00017685,0.00823874,0.16688877,0.21621706,0.00014671,0.00411149,0.16688877,0.21621706,0.00014671,0.00411149,0.1716855,0.2263244,0.0002,0.0074
+[H]OC1([H])C2([H])C(=O)C([H])([H])C12[H],0.1721656,0.24949762,0.00045534,0.09593269,0.16667607,0.23600805,0.00067457,0.06319785,0.16667607,0.23600805,0.00067457,0.06319785,0.16776067,0.24489015,0.0005,0.0797
+[H]C#CC1([H])C([H])([H])C1([H])C#C[H],0.24864542,0.25656898,0.00130636,0.01041824,0.22643432,0.23401411,0.0007558,0.0197981,0.22643432,0.23401411,0.0007558,0.0197981,0.22411944,0.230297,0.0006,0.0068
+[H]OC1([H])C2([H])N(C([H])([H])[H])C([H])([H])C12O[H],0.20777415,0.23286742,0.00926077,0.00241568,0.21730919,0.24613258,0.00839281,0.0040062,0.21730919,0.24613258,0.00839281,0.0040062,0.21291457,0.23994737,0.007,0.0025
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26974818,0.2888929,0.04061714,0.05529547,0.28523929,0.29789342,0.03199659,0.04751017,0.28523929,0.29789342,0.03199659,0.04751017,0.28159538,0.29835307,0.0332,0.041
+[H]OC([H])([H])C(O[H])(C([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.2680334,0.27991636,0.00383822,0.01002641,0.27438344,0.27950382,0.00100303,0.00516622,0.27438344,0.27950382,0.00100303,0.00516622,0.26882867,0.28172033,0.0021,0.0069
+[H]C1([H])OC(=O)OC1([H])C#N,0.2705213,0.29278378,0.00024777,0.00313062,0.25822613,0.26960334,0.00049386,0.00237326,0.25822613,0.26960334,0.00049386,0.00237326,0.25956049,0.26642893,0.0001,0.0011
+[H]N=c1nnn([H])c(=O)n1[H],0.15359951,0.17789631,0.00749461,0.11984262,0.13911296,0.17277697,0.00620551,0.06585663,0.13911296,0.17277697,0.00620551,0.06585663,0.14475559,0.18022972,0.006,0.114
+[H]N=c1nc([H])c([H])c([H])o1,0.15567085,0.15874663,0.07076199,0.00261101,0.1507728,0.15211031,0.05579689,0.00219091,0.1507728,0.15211031,0.05579689,0.00219091,0.1551042,0.15842267,0.0719,0.0022
+[H]OC([H])([H])C([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H],0.28577648,0.30881174,0.00280013,0.00042007,0.27522937,0.27734367,0.00779905,0.00016414,0.27522937,0.27734367,0.00779905,0.00016414,0.28034223,0.28125729,0.0003,0.0014
+[H]C([H])([H])C12OC3([H])OC1([H])C2([H])C3([H])[H],0.26732635,0.2793315,0.01338535,0.00286187,0.27990159,0.29438995,0.00601333,0.00508486,0.27990159,0.29438995,0.00601333,0.00508486,0.27464241,0.28608982,0.0097,0.0033
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26965809,0.29642423,0.02467547,0.01936566,0.27897773,0.30068374,0.02129251,0.01193482,0.27897773,0.30068374,0.02129251,0.01193482,0.27793515,0.30321501,0.0234,0.0125
+[H]C(=O)C12C(=O)C([H])([H])C1([H])N2[H],0.15580047,0.16935613,0.00058506,0.00085939,0.1508511,0.16263557,0.00033262,0.00078891,0.1508511,0.16263557,0.00033262,0.00078891,0.15336596,0.16482072,0.0005,0.0006
+[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27224408,0.28376755,2.089e-05,0.00280624,0.25161119,0.26225663,7.37e-06,0.00287801,0.25161119,0.26225663,7.37e-06,0.00287801,0.24457779,0.25367324,0.0,0.0024
+[H]C(=O)C(C#N)(C#N)C([H])([H])[H],0.16637118,0.27654625,0.00103861,0.00123975,0.15875586,0.24878482,0.00138223,1.848e-05,0.15875586,0.24878482,0.00138223,1.848e-05,0.15937447,0.26115908,0.001,0.0003
+[H]OC1([H])C2([H])C3([H])N([H])C3([H])C12O[H],0.22640349,0.24172895,0.00397407,7.374e-05,0.23496514,0.24340012,0.00096372,0.00120223,0.23496514,0.24340012,0.00096372,0.00120223,0.22982661,0.24254922,0.003,0.0003
+[H]C1=NC([H])(C([H])([H])[H])C([H])([H])O1,0.24766205,0.25572504,0.00680955,0.12746357,0.23978798,0.25833936,0.00710762,0.12905772,0.23978798,0.25833936,0.00710762,0.12905772,0.2397379,0.25387536,0.0054,0.1261
+[H]C1([H])C([H])([H])C2([H])C(=O)C1([H])C([H])([H])C2([H])[H],0.16348296,0.24836598,0.0,0.0047228,0.15835318,0.26114216,0.0,0.00113987,0.15835318,0.26114216,0.0,0.00113987,0.15994776,0.25987285,0.0,0.0048
+[H]C(=O)c1onnc1[H],0.14256772,0.21185929,0.00015016,0.23167588,0.129248,0.1752529,7.699e-05,0.00278663,0.129248,0.1752529,7.699e-05,0.00278663,0.1361489,0.18796912,0.0002,0.0037
+[H]N(C(=O)C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.13231542,0.20084685,1.071e-05,0.00018784,0.12618789,0.18705884,1.836e-05,0.05681757,0.12618789,0.18705884,1.836e-05,0.05681757,0.13122082,0.19904905,0.0,0.0002
+[H]N=c1nc([H])oc(=O)n1[H],0.21451069,0.21772151,0.00198811,0.00653491,0.19933246,0.20531591,0.00185159,0.06506902,0.19933246,0.20531591,0.00185159,0.06506902,0.20982762,0.21517465,0.0023,0.0052
+[H]C1([H])OC(=O)C1([H])C#N,0.22788369,0.28379413,0.00219241,0.04013772,0.21935572,0.26406008,0.00347893,0.01197023,0.21935572,0.26406008,0.00347893,0.01197023,0.2194045,0.26626724,0.0021,0.0058
+[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(=O)N1C(C([H])([H])[H])=C([H])C([H])([H])C1([H])[H],0.19972309,0.20460838,0.00274343,0.42402234,0.19466487,0.20632115,0.00171888,0.36589258,0.19466487,0.20632115,0.00171888,0.36589258,0.19659052,0.20370151,0.0027,0.3723
+[H]Oc1nn([H])c(=NC([H])([H])[H])n1[H],0.21268276,0.21953349,0.0049096,0.00675731,0.22077554,0.22621064,0.00308128,0.02755481,0.22077554,0.22621064,0.00308128,0.02755481,0.21408687,0.21734286,0.0055,0.0025
+[H]N=C1OC([H])([H])C2([H])N([H])C2([H])C1([H])[H],0.24876646,0.25827564,0.00891606,0.00652545,0.24016638,0.26387799,0.00868433,0.00644699,0.24016638,0.26387799,0.00868433,0.00644699,0.24187303,0.25828528,0.0067,0.0046
+[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]OC([H])([H])C(O[H])(C(=O)C([H])([H])[H])C([H])([H])[H],0.16561256,0.2638473,0.00026262,0.01985835,0.16101197,0.23135628,0.0003881,0.01516676,0.16101197,0.23135628,0.0003881,0.01516676,0.16267824,0.2548382,0.0003,0.0179
+[H]C1([H])N=C2OC3([H])C2([H])C13[H],0.11981837,0.15488703,0.00844712,0.00649813,0.11819761,0.15742242,0.00781588,0.00409401,0.11819761,0.15742242,0.00781588,0.00409401,0.11892082,0.1632552,0.0086,0.0046
+[H]N(C(=O)C([H])([H])C#N)C([H])([H])C([H])([H])[H],0.22205639,0.26493338,0.00040345,0.19419861,0.21900733,0.25848894,0.00066658,0.00054683,0.21900733,0.25848894,0.00066658,0.00054683,0.21917298,0.2698797,0.0004,0.172
+[H]OC(C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16651589,0.26289432,0.00034897,0.01638003,0.16219543,0.23813417,0.00042467,0.01765593,0.16219543,0.23813417,0.00042467,0.01765593,0.1636815,0.26043879,0.0003,0.0218
+[H]N1C2([H])C([H])([H])C(=O)C12C([H])([H])C([H])([H])[H],0.16768847,0.21387247,0.00086916,0.02164624,0.16138081,0.19746749,0.00100185,0.0147848,0.16138081,0.19746749,0.00100185,0.0147848,0.16304206,0.20982395,0.0007,0.0196
+[H]Oc1c([H])nc([H])c(F)c1[H],0.18029608,0.19112255,0.07538376,0.00348403,0.18113625,0.19126352,0.00332246,0.07963398,0.18113625,0.19126352,0.00332246,0.07963398,0.18781478,0.1878846,0.0873,0.0036
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.16094381,0.25483141,1.348e-05,0.00297647,0.15627168,0.22615268,3.053e-05,0.00140021,0.15627168,0.22615268,3.053e-05,0.00140021,0.15716216,0.25030701,0.0,0.0021
+[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([H])([H])N1C2([H])C([H])([H])C3([H])OC2([H])C13[H],0.23135748,0.24590984,0.01248412,0.00012351,0.24560852,0.26019929,0.01239396,0.00586996,0.24560852,0.26019929,0.01239396,0.00586996,0.24197226,0.25807949,0.0073,0.0001
+[H]C1([H])OC12C([H])([H])C([H])([H])C21C([H])([H])C1([H])[H],0.27985249,0.29055569,0.00020182,0.00071695,0.2807216,0.30508438,0.00435847,0.08610227,0.2807216,0.30508438,0.00435847,0.08610227,0.28604572,0.30012439,0.0008,0.0027
+[H]OC1([H])C([H])(O[H])C1([H])C([H])([H])[H],0.23332635,0.26408253,0.00271212,0.0021728,0.23873301,0.26924213,0.00142749,0.00281604,0.23873301,0.26924213,0.00142749,0.00281604,0.23203892,0.26053067,0.0021,0.0018
+[H]C(=O)C#CC#CC([H])([H])[H],0.14287276,0.16711582,0.00012185,2.111e-05,0.12985828,0.13532236,7.318e-05,5.9e-07,0.12985828,0.13532236,7.318e-05,5.9e-07,0.13578508,0.14002963,0.0001,0.0001
+[H]C1([H])OC([H])([H])C2(O1)C([H])([H])C2([H])C([H])([H])[H],0.27394324,0.27849493,0.0120867,0.00576705,0.28335859,0.28633353,0.00263194,0.00217006,0.28335859,0.28633353,0.00263194,0.00217006,0.28060315,0.28151086,0.0087,0.0023
+[H]C#CC1(C#N)OC1([H])C([H])([H])[H],0.2460215,0.25200993,0.02871267,0.01543216,0.22081834,0.23258682,0.01400336,0.0137883,0.22081834,0.23258682,0.01400336,0.0137883,0.22110967,0.23507073,0.0117,0.0057
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.2862297,0.29652654,0.0051025,0.00874882,0.29257077,0.30527532,0.00336094,0.01029613,0.29257077,0.30527532,0.00336094,0.01029613,0.28681011,0.29901089,0.0034,0.0112
+[H]C1=C(C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.17776803,0.22854732,0.00017169,0.13512744,0.17099825,0.21751443,0.00015397,0.17052959,0.17099825,0.21751443,0.00015397,0.17052959,0.17986222,0.21678427,0.0001,0.252
+[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]n1nnc(C([H])([H])[H])c1C([H])([H])[H],0.221016,0.23052116,0.00922358,0.0910747,0.20910594,0.23684282,0.00995246,0.13205498,0.20910594,0.23684282,0.00995246,0.13205498,0.21364955,0.23073799,0.0095,0.1441
+[H]C1([H])OC(=NC([H])([H])C([H])([H])[H])C([H])([H])O1,0.23317431,0.27595514,0.00566406,0.29013105,0.2211184,0.26962635,0.00559164,0.11164479,0.2211184,0.26962635,0.00559164,0.11164479,0.22435096,0.27126515,0.0043,0.3637
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.31274922,0.32356124,0.01254522,0.00825885,0.32168979,0.33011609,0.00999766,0.01190083,0.32168979,0.33011609,0.00999766,0.01190083,0.31278086,0.32230628,0.0122,0.0087
+[H]C(=O)N([H])C(=NC([H])([H])[H])N([H])C([H])([H])[H],0.20377403,0.2104502,0.00351384,0.17058601,0.18393846,0.19357774,0.06705434,0.00153995,0.18393846,0.19357774,0.06705434,0.00153995,0.2002287,0.20412413,0.0061,0.1129
+[H]N1C(=O)C2([H])C([H])([H])C2(C([H])([H])[H])C1([H])[H],0.21268625,0.25743645,0.00258924,0.06787435,0.20821614,0.26573564,0.00263726,0.08077425,0.20821614,0.26573564,0.00263726,0.08077425,0.20976515,0.26128403,0.0021,0.0171
+[H]N=C1N([H])C(=O)C([H])([H])C1([H])[H],0.20634735,0.23809271,0.0019643,0.00708932,0.19821423,0.2288664,0.00260137,0.004954,0.19821423,0.2288664,0.00260137,0.004954,0.20271295,0.23270408,0.0017,0.0056
+[H]OC([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27846664,0.28696543,0.01248549,0.00995955,0.28631301,0.28818641,0.00181567,0.01411783,0.28631301,0.28818641,0.00181567,0.01411783,0.28273828,0.28655286,0.0045,0.0103
+[H]OC([H])([H])C12C([H])([H])OC1([H])C2([H])[H],0.24999977,0.2634142,0.00569708,0.00534203,0.26201663,0.27735244,0.00604052,0.00196887,0.26201663,0.27735244,0.00604052,0.00196887,0.25676019,0.26771149,0.0059,0.0056
+[H]C([H])([H])OC1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.26360241,0.2878904,0.02253281,0.00189731,0.27262742,0.29306005,0.01920511,0.00207282,0.27262742,0.29306005,0.01920511,0.00207282,0.27075433,0.28760757,0.0224,0.0014
+[H]OC1([H])C2([H])N3C2([H])C([H])([H])C31C([H])([H])[H],0.25806707,0.26841826,0.01427113,0.00495674,0.27402969,0.28069589,0.00983576,0.00363357,0.27402969,0.28069589,0.00983576,0.00363357,0.26764166,0.27430064,0.0069,0.01
+[H]C(=O)N([H])C12C([H])([H])N(C1([H])[H])C2([H])[H],0.21046656,0.25947876,0.00092785,0.00218372,0.20625861,0.24944631,0.00097188,0.00054299,0.20625861,0.24944631,0.00097188,0.00054299,0.20617474,0.25940614,0.0011,0.0016
+[H]c1c(C#CC([H])([H])[H])nnn1[H],0.22104604,0.2215353,0.005556,0.04526469,0.20623306,0.21173804,0.00253043,0.16425068,0.20623306,0.21173804,0.00253043,0.16425068,0.2125581,0.21402807,0.227,0.0084
+[H]C#CC1(O[H])C([H])([H])C1(O[H])C([H])([H])[H],0.24320847,0.26579391,0.00263687,0.08744603,0.22317339,0.2459667,0.0017666,0.03745636,0.22317339,0.2459667,0.0017666,0.03745636,0.22032691,0.24082568,0.0011,0.0289
+[H]OC12C([H])([H])N(C1([H])[H])C2([H])C([H])([H])[H],0.25157222,0.2678452,0.08602341,0.00266325,0.27581456,0.2876597,0.0431714,0.00096439,0.27581456,0.2876597,0.0431714,0.00096439,0.26423132,0.26782908,0.062,0.0021
+[H]C#CC1(C([H])([H])[H])N([H])C1([H])C#N,0.25169848,0.25681485,0.01424244,0.14549833,0.22987397,0.23406619,0.0320589,0.08687228,0.22987397,0.23406619,0.0320589,0.08687228,0.23089601,0.23675018,0.0023,0.0833
+[H]C(=O)N(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.21039943,0.24562269,0.00319272,0.22497391,0.20754497,0.2536687,0.00207439,0.17319077,0.20754497,0.2536687,0.00207439,0.17319077,0.20643199,0.24956834,0.0019,0.1786
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])=C1C([H])([H])[H],0.23712523,0.26413055,0.09936024,0.00642217,0.22322174,0.25957976,0.0998193,0.02455775,0.22322174,0.25957976,0.0998193,0.02455775,0.23789676,0.26290835,0.1826,0.004
+[H]ON=C1C2([H])N([H])C1([H])C([H])([H])C2([H])[H],0.22884251,0.2459797,0.10957645,0.10681907,0.22565174,0.24223388,0.0247192,0.12328474,0.22565174,0.24223388,0.0247192,0.12328474,0.23074166,0.24750671,0.0245,0.0086
+[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]C([H])([H])C1=C(C([H])([H])[H])C([H])(C([H])([H])[H])OC1([H])[H],0.23995788,0.25301951,0.14906991,0.01796164,0.22685106,0.25664978,0.15634292,0.02443772,0.22685106,0.25664978,0.15634292,0.02443772,0.23964603,0.24873413,0.2807,0.0348
+[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]OC1([H])C([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H],0.25508813,0.26818541,0.00461412,0.00477093,0.26589696,0.28285655,0.00116248,0.00415761,0.26589696,0.28285655,0.00116248,0.00415761,0.26071809,0.27642108,0.0018,0.0032
+[H]C#CC#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.20289704,0.21143197,3.87e-06,0.00206444,0.17516527,0.18323804,7.65e-06,0.00144291,0.17516527,0.18323804,7.65e-06,0.00144291,0.17378756,0.18085446,0.0,0.0009
+[H]C([H])([H])OC1(C#N)C([H])([H])C1([H])C([H])([H])[H],0.26779192,0.28677875,0.00141506,0.00101105,0.24620333,0.26856206,0.0011803,0.0019865,0.24620333,0.26856206,0.0011803,0.0019865,0.24906488,0.27735083,0.0008,0.0755
+[H]N([H])C(=O)C1([H])C([H])([H])C1([H])C#N,0.21134817,0.2640905,0.00056898,0.01093496,0.20779384,0.2639599,0.00131683,0.01086308,0.20779384,0.2639599,0.00131683,0.01086308,0.20945278,0.26376828,0.0006,0.0049
+[H]OC1([H])C([H])([H])C2([H])OC2([H])C1([H])O[H],0.27363066,0.28633652,0.00351979,0.03225709,0.28070303,0.29376946,0.00302947,0.01003698,0.28070303,0.29376946,0.00302947,0.01003698,0.27712299,0.29672875,0.0042,0.0194
+[H]c1c(N([H])[H])oc(N([H])[H])c1[H],0.20663371,0.22058385,0.0214507,0.23159499,0.20987094,0.21985255,0.18708496,0.06395469,0.20987094,0.21985255,0.18708496,0.06395469,0.1989829,0.21051484,0.0321,0.2017
+[H]OC([H])([H])C([H])([H])c1noc([H])c1[H],0.24421391,0.25125553,0.07627621,0.00421441,0.24129755,0.24144122,0.02063831,0.00406942,0.24129755,0.24144122,0.02063831,0.00406942,0.24263375,0.24744056,0.1253,0.0032
+[H]OC1([H])C([H])([H])C([H])=C([H])C1([H])C([H])=O,0.16518708,0.25546896,5.9e-05,0.03931778,0.15961997,0.21859995,9.042e-05,0.01124503,0.15961997,0.21859995,9.042e-05,0.01124503,0.15978974,0.24057946,0.0001,0.0219
+[H]C(=O)C#CC(=O)C([H])([H])C([H])([H])[H],0.14765349,0.1539652,0.00035728,0.00015146,0.13784838,0.14567316,0.00024977,0.00010343,0.13784838,0.14567316,0.00024977,0.00010343,0.1430982,0.15090375,0.0003,0.0001
+[H]C1([H])OC([H])([H])C2(C#N)OC12[H],0.26083217,0.27737725,0.02668654,0.01228976,0.24311377,0.25027386,0.00696336,0.01990421,0.24311377,0.25027386,0.00696336,0.01990421,0.25197542,0.26609084,0.0174,0.0101
+[H]C([H])([H])C(=O)C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H],0.17058501,0.25933519,4.981e-05,0.02602758,0.16565992,0.22296066,4.551e-05,0.00202875,0.16565992,0.22296066,4.551e-05,0.00202875,0.16646342,0.26490016,0.0,0.0017
+[H]OC([H])(C#N)C([H])([H])N1C([H])([H])C1([H])[H],0.25978096,0.27412323,0.03804609,0.02629039,0.24108034,0.25843475,0.01232116,0.00338837,0.24108034,0.25843475,0.01232116,0.00338837,0.26053802,0.27017737,0.0121,0.0131
+[H]OC1(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.17187439,0.23220592,6.596e-05,0.0477915,0.16718967,0.20144558,0.00011958,0.02660596,0.16718967,0.20144558,0.00011958,0.02660596,0.16736745,0.22434361,0.0,0.0358
+[H]N1C([H])([H])C2(N([H])C2([H])[H])C1([H])C#N,0.23239164,0.25188744,0.00242052,0.00083385,0.22138712,0.23958851,0.00136438,0.01090055,0.22138712,0.23958851,0.00136438,0.01090055,0.22940031,0.25090234,0.002,0.0021
+[H]C#CC(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[H],0.19049282,0.22987303,0.00070055,0.22911549,0.17977084,0.22029677,0.00070984,0.02397607,0.17977084,0.22029677,0.00070984,0.02397607,0.18573477,0.21898923,0.0005,0.0014
+[H]C([H])([H])OC([H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H],0.2489241,0.27105056,0.0244574,0.00296238,0.24866215,0.27819485,0.02620762,0.00783156,0.24866215,0.27819485,0.02620762,0.00783156,0.25382759,0.27481881,0.0205,0.0067
+[H]OC1([H])C2([H])C3([H])OC3(C([H])([H])[H])C12[H],0.24233933,0.26306639,0.00043941,0.01043039,0.246456,0.2612388,0.00133869,0.03538484,0.246456,0.2612388,0.00133869,0.03538484,0.24349368,0.26468334,0.0007,0.0075
+[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]c1nn(C([H])([H])C([H])([H])[H])c([H])c1[H],0.23568218,0.26312589,0.09784911,0.04980153,0.24454849,0.25266182,0.11913378,0.00638889,0.24454849,0.25266182,0.11913378,0.00638889,0.23933733,0.25280228,0.1217,0.0773
+[H]OC([H])([H])C([H])([H])C#N,0.27594641,0.31657635,0.00075499,9.006e-05,0.28662261,0.28729033,0.00075865,0.00019923,0.28662261,0.28729033,0.00075865,0.00019923,0.27196706,0.2816946,0.0002,0.0
+[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([H])(C#N)C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.17015729,0.25822892,0.00034921,0.00120307,0.16568019,0.26181615,0.00034608,0.02120285,0.16568019,0.26181615,0.00034608,0.02120285,0.16597833,0.26793933,0.0003,0.0032
+[H]C1=C2C([H])([H])N([H])C2([H])C(=O)C1([H])[H],0.15781559,0.20071485,0.00015654,0.03169717,0.15088985,0.19029944,0.00019226,0.00174452,0.15088985,0.19029944,0.00019226,0.00174452,0.15442434,0.20545078,0.0001,0.0103
+[H]C(=O)N([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.2112348,0.25883119,0.00100047,0.0065114,0.20670631,0.26399596,0.001258,0.19198515,0.20670631,0.26399596,0.001258,0.19198515,0.20608287,0.25938041,0.0012,0.0057
+[H]C#CC([H])([H])C(=N[H])OC([H])=O,0.2112976,0.23459095,0.00146076,0.00485953,0.20234159,0.2231092,0.00185553,0.00262024,0.20234159,0.2231092,0.00185553,0.00262024,0.20337444,0.2275114,0.0014,0.0031
+[H]OC12C([H])([H])C([H])([H])C1([H])C([H])(C([H])([H])[H])C2([H])[H],0.25396508,0.27915407,0.01032389,0.01181824,0.27286455,0.28285002,0.00451298,0.01042745,0.27286455,0.28285002,0.00451298,0.01042745,0.2561281,0.28406126,0.0076,0.0055
+[H]C([H])([H])C([H])([H])C#CC#CC([H])([H])C([H])([H])[H],0.20093008,0.20942623,4.849e-05,0.00572729,0.17235709,0.18053628,0.00010235,0.00397969,0.17235709,0.18053628,0.00010235,0.00397969,0.17254911,0.17969318,0.0001,0.0028
+[H]c1c(N([H])[H])nn([H])c1N([H])C([H])([H])[H],0.20706418,0.22199279,0.00885273,0.02158675,0.21575187,0.22770303,0.02169707,0.04099279,0.21575187,0.22770303,0.02169707,0.04099279,0.20622251,0.22256126,0.0086,0.0118
+[H]C(=O)OC([H])(C#CC([H])([H])[H])C([H])([H])[H],0.21496187,0.26053898,0.00152635,0.00030724,0.2086843,0.23366917,0.00177676,2.888e-05,0.2086843,0.23366917,0.00177676,2.888e-05,0.20758591,0.23193602,0.0015,0.0
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])OC1([H])[H],0.28341403,0.29307644,0.0067121,0.02209775,0.29347092,0.30625598,0.0052904,0.00723056,0.29347092,0.30625598,0.0052904,0.00723056,0.28869903,0.30036326,0.003,0.0167
+[H]N=C(OC([H])([H])[H])N([H])C(=O)N([H])[H],0.2333773,0.24725636,0.00831115,0.04381203,0.22635639,0.2481075,0.00372624,0.09056638,0.22635639,0.2481075,0.00372624,0.09056638,0.22858448,0.2436664,0.0054,0.0447
+[H]C#CC([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24680921,0.26037826,0.0290346,0.00603013,0.22951049,0.24313339,0.02165463,0.00841471,0.22951049,0.24313339,0.02165463,0.00841471,0.23262323,0.24466231,0.0018,0.015
+[H]N(C([H])([H])[H])C1([H])C([H])([H])OC1([H])C#N,0.23052112,0.24746467,0.00223839,0.00401947,0.20889552,0.23344961,0.0015252,0.00808287,0.20889552,0.23344961,0.0015252,0.00808287,0.22626192,0.24511433,0.0017,0.0025
+[H]C(=O)C12N3C([H])([H])C3([H])C1([H])C2([H])[H],0.15687961,0.19459641,0.00135109,0.1038,0.15280297,0.18757864,0.00160241,0.06280747,0.15280297,0.18757864,0.00160241,0.06280747,0.15457501,0.19501397,0.001,0.0934
+[H]OC1([H])C([H])([H])C([H])([H])OC12C([H])([H])C2([H])[H],0.25013254,0.26687531,0.0356183,0.00585884,0.25614194,0.28034761,0.03393866,0.00501809,0.25614194,0.28034761,0.03393866,0.00501809,0.25929956,0.26720067,0.0308,0.0032
+[H]OC1([H])C2([H])OC([H])([H])C([H])(O2)C1([H])[H],0.27981105,0.29138756,0.01119989,0.00702656,0.28659837,0.2994535,0.01053856,0.00511968,0.28659837,0.2994535,0.01053856,0.00511968,0.28334832,0.29859194,0.0095,0.0082
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])C([H])([H])[H],0.26463596,0.27029481,0.00590854,0.03080987,0.27538082,0.28448542,0.00338945,0.02034684,0.27538082,0.28448542,0.00338945,0.02034684,0.26874414,0.27819607,0.0074,0.0223
+[H]C(=O)N([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.21710873,0.25945832,0.00085027,0.08013184,0.21317153,0.26288275,0.00119971,0.09425022,0.21317153,0.26288275,0.00119971,0.09425022,0.21200686,0.26363599,0.001,0.0819
+[H]C(=O)C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.10852019,0.17159686,0.00012695,5.94e-05,0.09784173,0.16133182,2.709e-05,8.131e-05,0.09784173,0.16133182,2.709e-05,8.131e-05,0.10397854,0.16572108,0.0001,0.0001
+[H]C([H])([H])C1([H])C([H])([H])OC([H])([H])C2([H])OC21[H],0.27627777,0.28826816,0.00221559,0.03556266,0.28459331,0.29700658,0.00663706,0.00321117,0.28459331,0.29700658,0.00663706,0.00321117,0.28278606,0.29948863,0.0052,0.008
+[H]OC1([H])C2([H])C([H])=C(C([H])([H])[H])C1([H])C2([H])[H],0.23960729,0.253973,0.10947413,0.04439563,0.22925436,0.24566712,0.10875635,0.04014485,0.22925436,0.24566712,0.10875635,0.04014485,0.22644199,0.25734818,0.1185,0.0106
+[H]C(=O)C([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.16043226,0.25805986,0.0007601,0.00249204,0.15466395,0.22495197,0.00084487,0.00128183,0.15466395,0.22495197,0.00084487,0.00128183,0.15519608,0.25468752,0.0005,0.0018
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.27060589,0.27771151,0.18667481,0.12730058,0.26117176,0.27530012,0.25740232,0.02269091,0.26117176,0.27530012,0.25740232,0.02269091,0.25612442,0.26739912,0.2574,0.0348
+[H]OC1([H])C2([H])OC(=O)C([H])([H])C12[H],0.22205148,0.26292329,0.00037289,0.05667418,0.2166817,0.25591161,0.00078456,0.05590601,0.2166817,0.25591161,0.00078456,0.05590601,0.21622201,0.2641321,0.0004,0.0308
+[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]C([H])([H])C([H])([H])C12C([H])([H])C1([H])C1([H])C([H])([H])C12[H],0.23739978,0.24193559,0.00274246,0.001698,0.24623099,0.25047396,0.00251458,0.00509547,0.24623099,0.25047396,0.00251458,0.00509547,0.24012377,0.24449694,0.0025,0.0024
+[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]C#CC([H])(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[H],0.16239675,0.25927914,0.00128166,0.00453693,0.15560472,0.21682046,0.00206968,0.00423635,0.15560472,0.21682046,0.00206968,0.00423635,0.15689022,0.22921289,0.0013,0.0028
+[H]C(=O)C([H])([H])n1nnnc1[H],0.16109617,0.22095858,0.00019483,0.00017178,0.15592912,0.20844443,0.0001641,0.00265415,0.15592912,0.20844443,0.0001641,0.00265415,0.15550845,0.22162416,0.0002,0.0031
+[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]C(=O)C1([H])C([H])=C([H])C([H])([H])OC1([H])[H],0.16197577,0.22874221,0.00061093,0.00876742,0.15634986,0.20620547,0.00092853,0.00245791,0.15634986,0.20620547,0.00092853,0.00245791,0.15703722,0.22973841,0.0005,0.0131
+[H]C([H])([H])C12C([H])([H])C(=O)C([H])([H])C1([H])C2([H])[H],0.16175978,0.25212236,4.368e-05,0.00096606,0.15821275,0.22716011,2.984e-05,0.00022323,0.15821275,0.22716011,2.984e-05,0.00022323,0.159165,0.24408167,0.0,0.0007
+[H]C1=C(C([H])([H])[H])C(=O)C([H])([H])OC1([H])[H],0.13664869,0.21193035,0.00019859,0.03208293,0.12983172,0.19434185,0.00021325,0.03787843,0.12983172,0.19434185,0.00021325,0.03787843,0.13823259,0.20822535,0.0003,0.1881
+[H]C1=C([H])C2([H])OC2([H])C([H])([H])C1([H])[H],0.22975585,0.24162547,0.0287372,0.12871701,0.22366007,0.23210869,0.01988781,0.11642849,0.22366007,0.23210869,0.01988781,0.11642849,0.22953261,0.23923443,0.1573,0.0007
+[H]C(=O)C(=O)N1C([H])([H])C1([H])C([H])([H])[H],0.12339589,0.17920527,0.00062512,0.02939711,0.11374524,0.16803865,0.00035323,0.0251258,0.11374524,0.16803865,0.00035323,0.0251258,0.11931771,0.17551478,0.0004,0.0159
+[H]N=C([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])=O,0.15911901,0.23626483,9.762e-05,0.00262018,0.15348339,0.22733071,0.00011713,0.00671678,0.15348339,0.22733071,0.00011713,0.00671678,0.15395027,0.22838603,0.0001,0.0017
+[H]C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])C#N,0.25043058,0.25923021,0.0500285,0.04774217,0.23132268,0.24623596,0.02948645,0.04050035,0.23132268,0.24623596,0.02948645,0.04050035,0.24013112,0.25506237,0.0329,0.0433
+[H]C#CC(=NO[H])C([H])([H])C([H])([H])O[H],0.21366875,0.21768124,0.00191045,0.23467328,0.19546988,0.20315879,0.00047922,0.00102556,0.19546988,0.20315879,0.00047922,0.00102556,0.19831038,0.20567495,0.0001,0.1927
+[H]OC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])O[H],0.24870454,0.26882204,0.00034755,0.00034486,0.22760418,0.24839559,0.00025858,0.0059699,0.22760418,0.24839559,0.00025858,0.0059699,0.22471845,0.24476521,0.0001,0.0072
+[H]C([H])([H])C#CC1=NC([H])([H])C([H])([H])O1,0.2259385,0.2537537,0.17978677,0.15852595,0.19959028,0.21013078,0.00064464,0.22168143,0.19959028,0.21013078,0.00064464,0.22168143,0.20243366,0.21231555,0.0001,0.2407
+[H]C([H])([H])C12N3C4([H])C([H])(OC41[H])C32[H],0.24389164,0.24749605,0.03340364,0.00094089,0.26349898,0.26966954,0.01943748,0.00204873,0.26349898,0.26966954,0.01943748,0.00204873,0.25684471,0.2639998,0.0273,0.0014
+[H]c1nc(=O)c(C([H])([H])[H])c([H])o1,0.16276908,0.18565786,6.999e-05,0.00121528,0.15589757,0.18220185,0.00014306,0.00118159,0.15589757,0.18220185,0.00014306,0.00118159,0.16305676,0.1931471,0.0001,0.0024
+[H]C([H])([H])OC1([H])C([H])([H])C2([H])OC([H])([H])C12[H],0.25464973,0.26383921,0.00137144,0.01802046,0.26574088,0.27574314,0.00361834,0.01629968,0.26574088,0.27574314,0.00361834,0.01629968,0.2630333,0.27318346,0.0004,0.0252
+[H]C(=O)C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.15814745,0.16694351,0.0039517,0.00011611,0.15235298,0.16237824,0.00550679,0.00020034,0.15235298,0.16237824,0.00550679,0.00020034,0.15449416,0.16297223,0.0024,0.0002
+[H]N=c1onnc(C([H])([H])[H])c1[H],0.14785168,0.15235448,0.00222727,0.01567233,0.13303484,0.14288796,0.00176348,0.02872501,0.13303484,0.14288796,0.00176348,0.02872501,0.1440941,0.15529162,0.0029,0.0463
+[H]C1([H])OC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.2952352,0.29874069,0.03709027,0.01064658,0.30841539,0.31504029,0.00240342,0.00320955,0.30841539,0.31504029,0.00240342,0.00320955,0.30132609,0.3052693,0.0055,0.0027
+[H]OC1([H])C([H])([H])C2(O[H])C([H])([H])C12C([H])([H])[H],0.26477912,0.26747929,0.0350645,0.00656868,0.27726412,0.28197745,0.01627547,0.01429518,0.27726412,0.28197745,0.01627547,0.01429518,0.26483401,0.26821863,0.0241,0.0085
+[H]C#CC12C([H])([H])C(C([H])([H])[H])(C1([H])[H])C2([H])[H],0.269302,0.26930316,0.00205357,0.00205713,0.23854758,0.24856503,0.0,0.00158518,0.23854758,0.24856503,0.0,0.00158518,0.2328915,0.24149084,0.0,0.0013
+[H]C#CC1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.23838317,0.24998047,0.02704305,0.08927927,0.2203535,0.2349967,0.01863596,0.05473722,0.2203535,0.2349967,0.01863596,0.05473722,0.22119419,0.23608502,0.0126,0.0351
+[H]c1nc(=O)n([H])c([H])c1[H],0.15637746,0.1603302,0.00189298,0.08410554,0.15125528,0.16537296,0.00174436,0.07099396,0.15125528,0.16537296,0.00174436,0.07099396,0.16021236,0.16667657,0.0022,0.0836
+[H]OC([H])(C([H])([H])[H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.28614725,0.30732597,0.01047439,0.00705463,0.27403452,0.28386675,0.00224617,0.00692364,0.27403452,0.28386675,0.00224617,0.00692364,0.27842391,0.28603102,0.0004,0.0007
+[H]N=c1nc(N([H])[H])nc([H])o1,0.17543257,0.18208765,0.0457618,0.0037759,0.16486974,0.17402534,0.02168288,0.00285525,0.16486974,0.17402534,0.02168288,0.00285525,0.17831875,0.18329461,0.0386,0.0031
+[H]OC([H])(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],0.17175392,0.23919376,0.00023114,0.03546648,0.16851677,0.20825602,0.0002126,0.02468641,0.16851677,0.20825602,0.0002126,0.02468641,0.16976718,0.23458564,0.0002,0.0303
+[H]C([H])([H])OC1([H])C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.27238285,0.27758135,0.00174338,0.0499446,0.28349993,0.29139494,0.00645856,0.04101572,0.28349993,0.29139494,0.00645856,0.04101572,0.2805076,0.28642792,0.0066,0.0369
+[H]C1=NC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])O1,0.22730398,0.26494977,0.00657028,0.09970857,0.21765874,0.26635208,0.00648327,0.09661868,0.21765874,0.26635208,0.00648327,0.09661868,0.2193604,0.26238651,0.0057,0.1001
+[H]Oc1noc([H])c1C([H])([H])C([H])([H])[H],0.23419919,0.25555315,0.07871662,0.09373559,0.24003878,0.25108318,0.08305282,0.08237079,0.24003878,0.25108318,0.08305282,0.08237079,0.23788573,0.24641525,0.1178,0.0606
+[H]OC1([H])C(C([H])=O)=C([H])C([H])([H])C1([H])[H],0.14401226,0.20593055,0.00047134,0.00411244,0.13608191,0.16678461,0.00043695,0.00156572,0.13608191,0.16678461,0.00043695,0.00156572,0.1430541,0.19718953,0.0005,0.0236
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C3([H])C1([H])C23C([H])([H])[H],0.26047822,0.27242216,0.00568462,0.01822998,0.27634944,0.29308449,0.00948253,0.0193216,0.27634944,0.29308449,0.00948253,0.0193216,0.26513903,0.27981671,0.006,0.0151
+[H]N=c1oc(F)c([H])c([H])c1[H],0.16520377,0.21175228,0.14869364,0.00254036,0.1606597,0.19673819,0.12542,0.00271851,0.1606597,0.19673819,0.12542,0.00271851,0.16060558,0.21425224,0.1405,0.0025
+[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]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]C(=O)C([H])(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.1541387,0.21894126,0.00017793,0.0045421,0.14895721,0.17757526,0.00027956,0.00219699,0.14895721,0.17757526,0.00027956,0.00219699,0.14969838,0.20613064,0.0001,0.0027
+[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]C([H])([H])C1([H])C([H])([H])C([H])(C#N)C1([H])[H],0.30174413,0.31274534,3.064e-05,0.00803811,0.27568655,0.2890568,1.041e-05,0.00636715,0.27568655,0.2890568,1.041e-05,0.00636715,0.27274247,0.28430381,0.0,0.0071
+[H]C([H])(C#N)C1([H])OC1([H])[H],0.2945857,0.30436275,0.01781919,0.00203408,0.28281063,0.28724525,0.00430569,0.00543829,0.28281063,0.28724525,0.00430569,0.00543829,0.28032018,0.29146992,0.0002,0.0106
+[H]c1onnc1N([H])C([H])([H])C([H])([H])[H],0.17727312,0.22378251,0.05174885,0.00743476,0.17531522,0.20923311,0.04047306,0.00887946,0.17531522,0.20923311,0.04047306,0.00887946,0.18017459,0.21088233,0.0526,0.0075
+[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]N1C([H])([H])C12C([H])([H])C([H])([H])C21N([H])C1([H])[H],0.23173796,0.25862535,0.00699675,0.02775931,0.23851846,0.26276451,0.00416072,0.01939189,0.23851846,0.26276451,0.00416072,0.01939189,0.23375143,0.25953844,0.0056,0.0202
+[H]OC1([H])C([H])([H])C([H])(O[H])C12C([H])([H])C2([H])[H],0.25957908,0.26659533,0.0002435,0.02653669,0.27301363,0.28012662,0.00036658,0.02416923,0.27301363,0.28012662,0.00036658,0.02416923,0.26205944,0.26771516,0.0001,0.0201
+[H]c1c(C([H])([H])[H])oc(C([H])([H])[H])c1C([H])([H])[H],0.24366998,0.26325097,0.00178454,0.00223497,0.22259558,0.24696296,0.27495401,0.01887565,0.22259558,0.24696296,0.27495401,0.01887565,0.21805947,0.2357065,0.2537,0.0018
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C2([H])OC21[H],0.2787119,0.28606811,0.00898663,0.02008725,0.28638435,0.30171693,0.01043835,0.00383027,0.28638435,0.30171693,0.01043835,0.00383027,0.28814779,0.29852579,0.0133,0.0029
+[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]OC12C([H])([H])C(=O)N([H])C1([H])C2([H])[H],0.21153472,0.24414823,0.00030623,0.12976877,0.208284,0.2498967,0.0003129,0.0917117,0.208284,0.2498967,0.0003129,0.0917117,0.20867369,0.24952792,0.0003,0.097
+[H]C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[H],0.21410086,0.21568971,0.00152137,0.00145308,0.20872853,0.21321049,0.00136308,0.00140017,0.20872853,0.21321049,0.00136308,0.00140017,0.2097431,0.21118735,0.0013,0.0011
+[H]N=C1OC([H])([H])C([H])([H])C1=NO[H],0.17954453,0.21193549,0.00011712,0.19802946,0.16771494,0.20210533,6.677e-05,0.01196944,0.16771494,0.20210533,6.677e-05,0.01196944,0.17576467,0.21015837,0.0001,0.1582
+[H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H],0.2241972,0.2895206,0.0007335,0.02181788,0.21905299,0.29540857,0.00103047,0.09966039,0.21905299,0.29540857,0.00103047,0.09966039,0.2192722,0.29757031,0.0007,0.0288
+[H]Oc1c([H])c([H])c(N([H])C([H])([H])[H])n1[H],0.20055548,0.2136432,0.00082534,0.05946857,0.20682495,0.21454238,0.00324566,0.11998634,0.20682495,0.21454238,0.00324566,0.11998634,0.19304788,0.20785418,0.0008,0.0696
+[H]C([H])([H])C12OC3([H])C([H])([H])C1([H])C32[H],0.25141307,0.25760411,0.00028992,0.00484559,0.26910472,0.27736108,0.00130354,0.01014165,0.26910472,0.27736108,0.00130354,0.01014165,0.2658189,0.26794668,0.0003,0.0094
+[H]C([H])([H])N1C([H])([H])C2(OC2([H])C([H])([H])[H])C1([H])[H],0.23012331,0.2550999,0.03463756,0.04194235,0.2465141,0.26268127,0.0401441,0.01974532,0.2465141,0.26268127,0.0401441,0.01974532,0.23669873,0.2614935,0.0249,0.0416
+[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]C([H])([H])C1([H])OC([H])([H])C12C([H])([H])OC2([H])[H],0.24996866,0.2550419,1.309e-05,0.00090444,0.26524578,0.26991146,1.116e-05,0.00095258,0.26524578,0.26991146,1.116e-05,0.00095258,0.25762012,0.26488546,0.0001,0.0009
+[H]C([H])([H])C1(N2C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.25161434,0.26013504,0.01159129,0.00164697,0.26343146,0.2708374,0.00171978,0.00547919,0.26343146,0.2708374,0.00171978,0.00547919,0.26180219,0.26602102,0.0039,0.0054
+[H]OC12C([H])([H])C3([H])N4C3([H])C1([H])C42[H],0.24165025,0.2474415,0.01051767,0.00494381,0.25126836,0.26112955,0.01259995,0.00491402,0.25126836,0.26112955,0.01259995,0.00491402,0.24766473,0.25131394,0.0104,0.0009
+[H]c1nn([H])c(OC([H])([H])[H])c1C([H])([H])[H],0.23643267,0.25011286,0.07037728,0.00668598,0.24253417,0.25368721,0.10839896,0.00801989,0.24253417,0.25368721,0.10839896,0.00801989,0.23745577,0.24615801,0.1269,0.0015
+[H]C([H])([H])C#CC(=O)C#N,0.1455741,0.19067248,2.181e-05,0.00055266,0.13495126,0.15945547,1.79e-06,0.00024083,0.13495126,0.15945547,1.79e-06,0.00024083,0.14013253,0.16397549,0.0,0.0003
+[H]N=C1OC2([H])C([H])(O[H])C12C([H])([H])[H],0.24493812,0.24546627,-0.00268352,0.1002121,0.23705481,0.24480854,0.03971931,0.05309834,0.23705481,0.24480854,0.03971931,0.05309834,0.24006129,0.24972637,0.0252,0.0669
+[H]OC1([H])C([H])([H])C2([H])OC12C([H])([H])[H],0.27201187,0.28689716,0.00392486,0.00971736,0.28270641,0.29794695,0.00585261,0.01886,0.28270641,0.29794695,0.00585261,0.01886,0.27611238,0.2954168,0.0026,0.0224
+[H]C1=C([H])C2([H])C([H])([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.26088813,0.27235291,0.18959052,0.00115438,0.25009135,0.27078945,0.17973478,0.00296568,0.25009135,0.27078945,0.17973478,0.00296568,0.24853936,0.26664943,0.1998,0.0021
+[H]OC([H])([H])C([H])([H])C(C#N)(O[H])C([H])([H])[H],0.26943236,0.27998629,0.00090199,0.01271952,0.27233445,0.2790006,0.003214,0.00044068,0.27233445,0.2790006,0.003214,0.00044068,0.26625989,0.27405074,0.0003,0.0019
+[H]N([H])C1(C#N)C2([H])C([H])([H])C1([H])C2([H])[H],0.25995691,0.27973793,0.02217648,0.00119332,0.25360502,0.2656617,7.858e-05,0.02483298,0.25360502,0.2656617,7.858e-05,0.02483298,0.25755765,0.26431952,0.0171,0.0003
+[H]C1=C([H])C2([H])N(C1([H])[H])C2([H])C#N,0.21214639,0.24675364,0.05873886,0.04206046,0.20176449,0.22776246,0.06479602,0.02175517,0.20176449,0.22776246,0.06479602,0.02175517,0.21234128,0.23684205,0.0795,0.0237
+[H]OC12C(=O)N(C([H])([H])[H])C1([H])C2([H])[H],0.19392242,0.22146023,0.01260655,0.02145384,0.18992669,0.21944935,0.0045169,0.00641994,0.18992669,0.21944935,0.0045169,0.00641994,0.19262159,0.2219843,0.0049,0.0082
+[H]OC1(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.25871389,0.27712656,0.02160995,0.01425397,0.27213901,0.28656576,0.01581499,0.00604915,0.27213901,0.28656576,0.01581499,0.00604915,0.26125463,0.27725529,0.0155,0.0111
+[H]C([H])([H])C([H])(OC1(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H],0.26601854,0.28928495,0.01965863,0.00802219,0.27763915,0.29204965,0.01129054,0.00154136,0.27763915,0.29204965,0.01129054,0.00154136,0.27676284,0.29353156,0.0131,0.0081
+[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]N1C([H])(C([H])([H])[H])C1(C#CC([H])([H])[H])C([H])([H])[H],0.25489387,0.2620821,0.00682964,0.00585035,0.23463387,0.24552653,0.00323963,0.02243134,0.23463387,0.24552653,0.00323963,0.02243134,0.23417773,0.2438575,0.0028,0.0118
+[H]OC([H])([H])C([H])([H])N1C2([H])C([H])([H])C([H])([H])C12[H],0.26864302,0.27164084,0.0251731,0.01633106,0.2820372,0.28584418,0.02742028,0.00169044,0.2820372,0.28584418,0.02742028,0.00169044,0.27738758,0.28062887,0.0042,0.0261
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26943861,0.30265016,0.03851075,0.00203881,0.28335037,0.29721127,0.04852613,0.00773423,0.28335037,0.29721127,0.04852613,0.00773423,0.27543987,0.30292101,0.0387,0.0019
+[H]c1nc([H])c([H])c(C([H])([H])[H])n1,0.20272327,0.25354037,0.03594647,0.0414739,0.16200697,0.1740826,0.00503618,0.00014729,0.16200697,0.1740826,0.00503618,0.00014729,0.17109016,0.18359595,0.0049,0.0002
+[H]C#CC12C([H])([H])OC1([H])C2([H])O[H],0.23343065,0.23674537,0.0107982,0.00539851,0.21546419,0.23067037,0.00512077,0.01282629,0.21546419,0.23067037,0.00512077,0.01282629,0.21413832,0.22969798,0.0053,0.0185
+[H]c1nn(C([H])([H])[H])c(=O)c([H])c1[H],0.15887191,0.21682639,0.08656633,0.09452324,0.14861568,0.16096472,0.00040364,0.08537068,0.14861568,0.16096472,0.00040364,0.08537068,0.16322948,0.16343895,0.0917,0.0012
+[H]C#CC12N3C([H])(C([H])([H])C31[H])C2([H])[H],0.23315716,0.25440923,0.0114551,0.02784464,0.21742543,0.23689262,0.00813488,0.01376548,0.21742543,0.23689262,0.00813488,0.01376548,0.21622936,0.2339903,0.0084,0.0062
+[H]Oc1nc([H])nn1C([H])=O,0.18401598,0.22219146,0.00137177,0.16658317,0.17602777,0.20349929,0.00119629,0.07569947,0.17602777,0.20349929,0.00119629,0.07569947,0.17918971,0.21106975,0.0012,0.1118
+[H]C1=C([H])C([H])(C2([H])OC2([H])[H])OC1([H])[H],0.23365736,0.27061293,0.0742093,0.00206478,0.22016781,0.26076667,0.08066506,0.00207043,0.22016781,0.26076667,0.08066506,0.00207043,0.23483554,0.27230883,0.1334,0.0019
+[H]C1([H])OC2([H])C(=O)C([H])([H])C([H])([H])C12[H],0.14674699,0.22170886,0.00044308,0.01390005,0.14172627,0.20796627,0.00035058,0.00945376,0.14172627,0.20796627,0.00035058,0.00945376,0.14486952,0.22439506,0.0002,0.008
+[H]C(=O)N1C2([H])C([H])=C([H])C1([H])C2([H])[H],0.20148547,0.20447862,0.00190501,0.00550601,0.18974589,0.20099904,0.0008622,0.00296473,0.18974589,0.20099904,0.0008622,0.00296473,0.20029852,0.20695015,0.0042,0.0005
+[H]C(=O)OC([H])([H])C1([H])N([H])C1([H])[H],0.21884418,0.27116833,0.00100567,0.01504516,0.21326305,0.24895774,0.0011864,0.00156576,0.21326305,0.24895774,0.0011864,0.00156576,0.21100728,0.26777396,0.001,0.0135
+[H]C([H])([H])c1onnc1C([H])([H])C([H])([H])[H],0.21366312,0.21855699,0.10798031,0.00744598,0.2047115,0.21634044,0.008507,0.11918382,0.2047115,0.21634044,0.008507,0.11918382,0.20724415,0.21157322,0.0077,0.123
+[H]C1=C(C([H])([H])[H])C2([H])N(C1=O)C2([H])[H],0.15761671,0.18729726,0.00189994,0.08547321,0.15257098,0.18391623,0.00081879,0.07372598,0.15257098,0.18391623,0.00081879,0.07372598,0.16230707,0.19176533,0.0008,0.1003
+[H]Oc1nnn(C([H])([H])[H])c1O[H],0.21037679,0.21097785,0.11050785,0.00054755,0.2150313,0.21538573,0.11413164,0.00152049,0.2150313,0.21538573,0.11413164,0.00152049,0.20322377,0.2125875,0.0007,0.1257
+[H]C#CC([H])([H])C([H])(C#N)C([H])=O,0.16563514,0.26960485,0.0002932,0.00016275,0.15988656,0.21211164,0.00031771,0.00217433,0.15988656,0.21211164,0.00031771,0.00217433,0.15965377,0.24051331,0.0003,0.0002
+[H]OC1([H])C2(C([H])([H])[H])OC([H])([H])C12C([H])([H])[H],0.23118648,0.24785407,0.00037297,0.00400613,0.24127279,0.26172383,0.00260607,0.00604299,0.24127279,0.26172383,0.00260607,0.00604299,0.23548968,0.25413628,0.0009,0.0029
+[H]OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C#N,0.28230366,0.28586072,0.02017168,0.00990105,0.28653939,0.28970435,0.00042931,0.00193406,0.28653939,0.28970435,0.00042931,0.00193406,0.28149616,0.28261701,0.0001,0.0067
+[H]OC1(C(=O)C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.16682164,0.2452419,0.00018651,0.01764514,0.16278998,0.2423407,0.00028466,0.10731117,0.16278998,0.2423407,0.00028466,0.10731117,0.16496037,0.24903915,0.0002,0.134
+[H]C(=O)C([H])([H])C([H])(C([H])=O)C([H])([H])[H],0.16026073,0.162861,0.00102814,8.169e-05,0.15376419,0.15744601,0.0017688,6.661e-05,0.15376419,0.15744601,0.0017688,6.661e-05,0.15503805,0.15747086,0.0006,0.0001
+[H]N([H])C(C#N)(C#CC([H])([H])[H])C([H])([H])[H],0.25496506,0.26400532,0.04492589,0.00856942,0.22952145,0.23994428,0.00827181,0.02446718,0.22952145,0.23994428,0.00827181,0.02446718,0.23356401,0.24197226,0.0036,0.0173
+[H]N([H])C(=O)C1(C([H])([H])C([H])([H])[H])OC1([H])[H],0.20707191,0.26666826,0.00054783,0.03019668,0.20365018,0.27182393,0.0010211,0.01638289,0.20365018,0.27182393,0.0010211,0.01638289,0.20538095,0.27557952,0.0005,0.0629
+[H]c1oc([H])c(C([H])([H])C([H])([H])C([H])([H])[H])c1[H],0.24026379,0.25036842,0.08907124,0.0615541,0.23808039,0.25280817,0.1220452,0.00949053,0.23808039,0.25280817,0.1220452,0.00949053,0.22870575,0.25240539,0.1303,0.0034
+[H]C([H])([H])C12OC([H])(C([H])([H])C([H])([H])C1([H])[H])C2([H])[H],0.25126666,0.27108212,0.01040616,0.01016742,0.2701322,0.29100436,0.00487841,0.00267479,0.2701322,0.29100436,0.00487841,0.00267479,0.27153342,0.28939726,0.0075,0.0104
+[H]C1=C([H])C([H])([H])N(C(=O)N([H])[H])C1([H])[H],0.22850426,0.24090375,0.03570962,0.02165273,0.20930079,0.23838458,0.03488757,0.00155758,0.20930079,0.23838458,0.03488757,0.00155758,0.22732765,0.24542302,0.0576,0.0227
+[H]N1C2([H])C([H])([H])C3(C([H])([H])C3([H])[H])C12[H],0.24072572,0.27275322,0.00496328,0.01728667,0.25082072,0.28334066,0.00339088,0.01991011,0.25082072,0.28334066,0.00339088,0.01991011,0.24103148,0.27750151,0.0036,0.0177
+[H]N=c1nc(N([H])[H])nno1,0.13456548,0.14616552,0.00528475,0.00467803,0.12215376,0.13323585,0.00421945,0.00740647,0.12215376,0.13323585,0.00421945,0.00740647,0.13281206,0.15065753,0.0051,0.0137
+[H]C1([H])C(=O)C2([H])C3([H])C([H])([H])C12C3([H])[H],0.16147652,0.21097756,8.618e-05,0.00489774,0.15584559,0.19797956,0.00013184,0.00273708,0.15584559,0.19797956,0.00013184,0.00273708,0.15728344,0.20756386,0.0,0.0037
+[H]c1onc([H])c(=O)c1N([H])[H],0.14547947,0.15462561,0.00047165,0.14075766,0.13920148,0.15270612,0.00033195,0.0990555,0.13920148,0.15270612,0.00033195,0.0990555,0.14761102,0.15874974,0.0005,0.1185
+[H]C([H])([H])C12N3C([H])([H])C1([H])C(=O)C32[H],0.17397393,0.22957524,0.00306568,0.07378991,0.16903517,0.22515564,0.00139043,0.04659023,0.16903517,0.22515564,0.00139043,0.04659023,0.17111588,0.23337659,0.001,0.0587
+[H]Oc1nc(C([H])([H])[H])c(O[H])n1[H],0.20801894,0.2325798,0.00495441,0.00492784,0.21425055,0.23597047,0.0207144,0.00453649,0.21425055,0.23597047,0.0207144,0.00453649,0.19937244,0.22522927,0.0072,0.0042
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.32609038,0.34235929,0.0,0.01504707,0.33688338,0.34681511,0.0,0.0,0.33688338,0.34681511,0.0,0.0,0.32280607,0.33388967,0.0,0.0
+[H]C(=O)C([H])([H])N([H])C([H])([H])C([H])=O,0.15906772,0.1607594,2.53e-06,0.00017674,0.15304254,0.15521812,1.504e-05,0.00016907,0.15304254,0.15521812,1.504e-05,0.00016907,0.15371508,0.1552806,0.0,0.0002
+[H]N=C1OC(=O)C([H])([H])OC1([H])[H],0.2082062,0.23933753,0.00195833,0.00801479,0.19819998,0.22284727,0.00247217,0.00543528,0.19819998,0.22284727,0.00247217,0.00543528,0.20317967,0.2316163,0.0018,0.0063
+[H]OC([H])([H])C12OC([H])(C([H])([H])[H])C1([H])C2([H])[H],0.2601996,0.26603892,0.00083017,0.00675789,0.2658509,0.27568657,0.00180582,0.00361441,0.2658509,0.27568657,0.00180582,0.00361441,0.26531543,0.2695269,0.0012,0.0024
+[H]OC([H])([H])C1([H])OC(=O)C([H])([H])C1([H])[H],0.21912575,0.28147125,0.00033193,0.07189218,0.21308399,0.25958287,0.00062589,0.01933853,0.21308399,0.25958287,0.00062589,0.01933853,0.21341068,0.28258026,0.0003,0.0342
+[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]N=C([H])OC1([H])C([H])([H])C2([H])OC12[H],0.23682192,0.26820396,0.00250819,0.21134873,0.22965358,0.26567948,0.00204535,0.09256455,0.22965358,0.26567948,0.00204535,0.09256455,0.22904017,0.26876252,0.0016,0.2153
+[H]C1([H])OC1([H])C1([H])C([H])([H])C2([H])OC21[H],0.28180861,0.29123511,0.01825166,0.04448055,0.29264181,0.29877217,0.02203364,0.01098198,0.29264181,0.29877217,0.02203364,0.01098198,0.2913413,0.3009733,0.0262,0.0116
+[H]C1=C(N([H])[H])C([H])([H])N([H])C1=O,0.19210334,0.21219519,0.00520689,0.13203995,0.18459641,0.20944983,0.00171335,0.1048778,0.18459641,0.20944983,0.00171335,0.1048778,0.19549906,0.21069491,0.0069,0.1733
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C([H])([H])OC12[H],0.27017415,0.28070328,0.03276539,0.00072331,0.28301156,0.2914051,0.02386196,0.00042396,0.28301156,0.2914051,0.02386196,0.00042396,0.2804782,0.28914369,0.0228,0.0011
+[H]C(=O)c1oc(N([H])[H])nc1[H],0.15031005,0.18282452,0.0002143,0.4665362,0.14070438,0.18131289,0.00017565,0.41405797,0.14070438,0.18131289,0.00017565,0.41405797,0.14851872,0.18163722,0.0003,0.4313
+[H]OC([H])(C#N)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.27618797,0.30486611,0.00910806,0.00217201,0.26514503,0.27943234,0.00320456,0.00467721,0.26514503,0.27943234,0.00320456,0.00467721,0.26815615,0.27809684,0.0022,0.0055
+[H]OC([H])([H])C([H])([H])N1C([H])([H])C1([H])C#N,0.25428293,0.26510025,0.04913717,0.05518022,0.2355165,0.25128363,0.03031869,0.03277566,0.2355165,0.25128363,0.03031869,0.03277566,0.2435194,0.25975158,0.0331,0.045
+[H]N([H])C(=O)N1C2([H])C([H])([H])C([H])([H])C12[H],0.22313919,0.25491731,0.02698093,0.11262997,0.22290101,0.25498552,0.01793669,0.11144968,0.22290101,0.25498552,0.01793669,0.11144968,0.22250614,0.25436046,0.0178,0.1051
+[H]N=c1nc(C([H])([H])[H])nno1,0.12332259,0.14963027,0.00404461,0.00433285,0.11210405,0.14060707,0.00355521,0.00851614,0.11210405,0.14060707,0.00355521,0.00851614,0.12184239,0.15639043,0.004,0.017
+[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C#N,0.16503952,0.28247425,1.602e-05,0.02437993,0.16021328,0.26655039,4.387e-05,0.00143926,0.16021328,0.26655039,4.387e-05,0.00143926,0.16001391,0.28145206,0.0,0.0002
+[H]C([H])([H])N=C1OC([H])([H])C([H])([H])C1=O,0.13815843,0.17767895,2.887e-05,0.00231704,0.13079954,0.16167839,0.0001097,0.00190796,0.13079954,0.16167839,0.0001097,0.00190796,0.13505377,0.17128126,0.0,0.0018
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25817488,0.26792935,0.09554244,0.2308877,0.25191391,0.26556854,0.27340235,0.04718015,0.25191391,0.26556854,0.27340235,0.04718015,0.24747363,0.25559523,0.2387,0.0731
+[H]C1=C(C([H])([H])[H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24923461,0.26456453,0.17340134,0.00226625,0.2393715,0.26733138,0.17908345,0.02620509,0.2393715,0.26733138,0.17908345,0.02620509,0.23645618,0.2571975,0.1839,0.0021
+[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])C([H])([H])C1([H])C([H])([H])C([H])([H])C12OC2([H])[H],0.27842667,0.28367531,0.00207977,0.00044107,0.28134803,0.30023769,0.00018982,0.0038197,0.28134803,0.30023769,0.00018982,0.0038197,0.28481095,0.29697497,0.0014,0.0009
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])OC1([H])C([H])([H])[H],0.26190751,0.26520315,0.00535176,0.0065586,0.26763664,0.28047383,0.00410168,0.00212243,0.26763664,0.28047383,0.00410168,0.00212243,0.26652816,0.27297766,0.0028,0.0045
+[H]OC1([H])C2([H])C(=O)C1([H])C2([H])[H],0.18534534,0.26161086,9.507e-05,0.00410787,0.18034367,0.25791591,5.342e-05,0.00980784,0.18034367,0.25791591,5.342e-05,0.00980784,0.18002025,0.26307005,0.0,0.0027
+[H]C([H])([H])C([H])([H])C1([H])OC12C([H])([H])OC2([H])[H],0.25834102,0.28635962,5.94e-05,0.04528726,0.27312629,0.29790327,0.00020017,0.00485934,0.27312629,0.29790327,0.00020017,0.00485934,0.26354779,0.29363446,0.0001,0.049
+[H]c1nnoc(=O)n1,0.1152404,0.16487937,0.00447323,0.0012428,0.1046082,0.15470563,0.00387337,0.00124491,0.1046082,0.15470563,0.00387337,0.00124491,0.1146285,0.17073369,0.0045,0.0001
+[H]OC([H])([H])C([H])([H])c1nnon1,0.21402228,0.22688136,0.00561472,0.00032481,0.19655207,0.20059974,0.00553143,0.00951954,0.19655207,0.20059974,0.00553143,0.00951954,0.20303635,0.22195858,0.006,0.0009
+[H]C1=C([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1=O,0.13817278,0.23344934,0.00050931,0.320005,0.13101952,0.21957628,0.00032874,0.23902912,0.13101952,0.21957628,0.00032874,0.23902912,0.13948206,0.22071645,0.0006,0.2887
+[H]C(=O)C([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H],0.15534588,0.24591975,0.00089588,0.00055207,0.14835408,0.21965266,0.00096079,0.0004997,0.14835408,0.21965266,0.00096079,0.0004997,0.15053259,0.23916093,0.0007,0.0003
+[H]OC([H])([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])O[H],0.26679364,0.26749431,0.00443862,0.00973662,0.27315957,0.27917693,0.00886317,0.00245606,0.27315957,0.27917693,0.00886317,0.00245606,0.26506553,0.27010754,0.0046,0.0054
+[H]N=c1c([H])noc(F)c1[H],0.17606058,0.21867378,0.10306874,0.21828631,0.15907652,0.16844789,0.00396318,0.06070117,0.15907652,0.16844789,0.00396318,0.06070117,0.17200522,0.17599987,0.0051,0.0865
+[H]c1nc(C([H])([H])C#N)c([H])o1,0.24251928,0.27470486,0.10526454,0.04373881,0.23999927,0.24189214,0.10265009,0.00313013,0.23999927,0.24189214,0.10265009,0.00313013,0.23444232,0.2463491,0.1151,0.0034
+[H]C(=O)N1C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.19553466,0.24801474,0.00465334,0.22298187,0.1918972,0.25846316,0.00274869,0.20013487,0.1918972,0.25846316,0.00274869,0.20013487,0.19193805,0.25420611,0.0029,0.1907
+[H]OC1([H])C(=O)N([H])C1(C([H])([H])[H])C([H])([H])[H],0.21436443,0.2617082,0.000864,0.12459398,0.20941986,0.26320491,0.00094207,0.00237123,0.20941986,0.26320491,0.00094207,0.00237123,0.20950055,0.26746894,0.0006,0.0683
+[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]OC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26745033,0.30014652,0.00956365,0.00816416,0.27615256,0.30356632,0.00361015,0.00931802,0.27615256,0.30356632,0.00361015,0.00931802,0.26975842,0.30246532,0.0065,0.0065
+[H]N([H])c1oc(=O)oc1N([H])[H],0.21348653,0.24773597,0.00266695,0.07843998,0.22588242,0.23568887,0.01685311,0.08533964,0.22588242,0.23568887,0.01685311,0.08533964,0.2085855,0.23960928,0.0028,0.0628
+[H]ON=C1C2([H])C([H])([H])C3([H])C1([H])C23[H],0.23787466,0.24620473,0.06198229,0.01497163,0.23115678,0.24738036,0.0129412,0.20771955,0.23115678,0.24738036,0.0129412,0.20771955,0.23605562,0.24367743,0.0246,0.0106
+[H]C([H])([H])N1C([H])([H])C23OC([H])(C2([H])[H])C13[H],0.21272221,0.22710262,0.00946379,0.03615243,0.23310077,0.24580821,0.00493161,0.00770799,0.23310077,0.24580821,0.00493161,0.00770799,0.22621047,0.24069338,0.0045,0.0433
+[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])C(=O)OC([H])(C#N)C([H])([H])[H],0.26955084,0.28838664,0.00087328,0.01173334,0.26444324,0.27391777,0.00179452,0.01031728,0.26444324,0.27391777,0.00179452,0.01031728,0.2630039,0.27123575,0.0005,0.0039
+[H]Oc1c([H])nn([H])c1C([H])([H])C([H])([H])[H],0.21455495,0.22064842,0.10676354,0.01681855,0.22020169,0.23132822,0.15052597,0.01122145,0.22020169,0.23132822,0.15052597,0.01122145,0.21348786,0.22014683,0.0364,0.134
+[H]C1([H])C2=C(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.24323459,0.27226425,0.00914635,0.0100372,0.24802019,0.25392525,0.28848767,0.02148217,0.24802019,0.25392525,0.28848767,0.02148217,0.23672078,0.24558472,0.0092,0.2705
+[H]C([H])([H])C12OC(C#N)(C1([H])[H])C2([H])[H],0.23157608,0.26774903,1.169e-05,0.00673185,0.21621207,0.24690325,0.00016268,0.006699,0.21621207,0.24690325,0.00016268,0.006699,0.2327886,0.26085774,0.0,0.0008
+[H]C([H])(C#N)C([H])([H])C1([H])OC([H])([H])C1([H])[H],0.26457283,0.27685757,0.00495593,0.01918143,0.27845628,0.28061387,0.00525825,0.02068133,0.27845628,0.28061387,0.00525825,0.02068133,0.27173921,0.28225687,0.0034,0.0005
+[H]ON=C1C([H])([H])C2(C([H])([H])[H])OC12[H],0.22344485,0.23411498,0.00149111,0.06058168,0.21408839,0.22420433,0.00324511,0.03969206,0.21408839,0.22420433,0.00324511,0.03969206,0.22149553,0.23478409,0.0016,0.0933
+[H]C1([H])C([H])([H])C23C([H])([H])C([H])([H])C12C([H])([H])C3([H])[H],0.22403811,0.23309278,0.00736148,0.0,0.25170029,0.25648122,2.73e-06,0.00531225,0.25170029,0.25648122,2.73e-06,0.00531225,0.23501929,0.24314824,0.0068,0.0
+[H]C1([H])C2([H])C([H])([H])C3([H])C([H])([H])C2([H])C([H])([H])C13[H],0.31196669,0.33254785,0.0,0.0,0.32050637,0.34139746,3e-08,2.9e-07,0.32050637,0.34139746,3e-08,2.9e-07,0.313288,0.3348378,0.0,0.0
+[H]ON=C(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.22965751,0.23317718,0.13726164,0.06873969,0.21423158,0.22496341,0.10389732,0.01285014,0.21423158,0.22496341,0.10389732,0.01285014,0.22791932,0.23028965,0.072,0.0993
+[H]C#CC1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26624886,0.2707853,0.00313386,0.00446738,0.24764439,0.25743158,8.313e-05,0.00636862,0.24764439,0.25743158,8.313e-05,0.00636862,0.24109762,0.24990276,0.0001,0.0025
+[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]C([H])([H])C12N(C1([H])[H])C1([H])C([H])([H])C2([H])C1([H])[H],0.25967287,0.27164263,0.01215897,0.01810469,0.27596881,0.28835743,0.01158569,0.01628226,0.27596881,0.28835743,0.01158569,0.01628226,0.27356198,0.28291836,0.0085,0.019
+[H]OC([H])([H])C(O[H])(C([H])=O)C([H])([H])[H],0.15849163,0.2514086,4.41e-05,0.01461513,0.1534785,0.21564397,0.00012389,0.01096428,0.1534785,0.21564397,0.00012389,0.01096428,0.1538437,0.23800333,0.0,0.0124
+[H]C#CC(=O)N([H])C1([H])C([H])([H])C1([H])[H],0.18746929,0.23108603,0.00153886,0.23272421,0.17623186,0.21784438,0.00123855,0.06562182,0.17623186,0.21784438,0.00123855,0.06562182,0.182578,0.21747148,0.0009,0.0027
+[H]C([H])([H])OC1(C([H])([H])[H])C2([H])C([H])([H])C1([H])C2([H])[H],0.27386174,0.29832166,0.00270549,0.0275156,0.28856738,0.31645499,0.00691109,0.01878631,0.28856738,0.31645499,0.00691109,0.01878631,0.28463455,0.30871638,0.0044,0.0158
+[H]C([H])([H])OC1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.27212931,0.29048458,0.00116742,0.02534609,0.28155652,0.29663489,0.00376436,0.00561082,0.28155652,0.29663489,0.00376436,0.00561082,0.27918095,0.29404605,0.0025,0.0156
+[H]OC([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26573113,0.31570019,0.00047372,0.00780742,0.27809492,0.30934242,0.0011157,0.0063732,0.27809492,0.30934242,0.0011157,0.0063732,0.26248573,0.31202015,0.0001,0.0135
+[H]C#CC1=NC([H])([H])C(=O)O1,0.19490303,0.22302298,0.00344198,0.00052195,0.180619,0.20175834,0.00351764,2.729e-05,0.180619,0.20175834,0.00351764,2.729e-05,0.19224307,0.20308045,0.0031,0.0
+[H]OC([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26214788,0.30220377,0.0008031,0.00244402,0.27471335,0.29974031,0.00042204,0.00314919,0.27471335,0.29974031,0.00042204,0.00314919,0.26025505,0.30041471,0.0003,0.0055
+[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]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])O[H],0.25049721,0.28123281,0.00800923,0.00673157,0.2568247,0.28798677,0.00979476,0.00337706,0.2568247,0.28798677,0.00979476,0.00337706,0.25001669,0.28050025,0.0072,0.0041
+[H]c1oc(C#CC([H])([H])[H])c([H])c1[H],0.20715139,0.22683489,0.49082726,0.00017353,0.19078876,0.20232181,0.45426721,4.088e-05,0.19078876,0.20232181,0.45426721,4.088e-05,0.18850934,0.20488484,0.4288,0.0001
+[H]N=C([H])N(C(=O)N([H])C([H])([H])[H])C([H])([H])[H],0.22670346,0.23908451,0.00203187,0.48536137,0.21938638,0.24293141,0.00139315,0.00058381,0.21938638,0.24293141,0.00139315,0.00058381,0.2219402,0.24095063,0.0012,0.4213
+[H]OC1([H])C([H])([H])N(C([H])=O)C([H])([H])C1([H])[H],0.20969267,0.24245315,0.00182502,0.18592695,0.20549865,0.24916593,0.00189559,0.11546357,0.20549865,0.24916593,0.00189559,0.11546357,0.20539933,0.24597426,0.0017,0.1454
+[H]OC1(C#N)C([H])([H])N([H])C1([H])C([H])([H])[H],0.23758125,0.25187259,0.00311621,0.00351474,0.22753006,0.23593649,0.00140564,0.00109915,0.22753006,0.23593649,0.00140564,0.00109915,0.23870524,0.25081782,0.0015,0.0011
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])OC12[H],0.21814427,0.24699485,0.00967884,0.1068475,0.21490173,0.23850257,0.00415831,0.09742094,0.21490173,0.23850257,0.00415831,0.09742094,0.22820229,0.23635696,0.0208,0.1113
+[H]C([H])([H])N1C(=O)C2(C([H])([H])[H])C([H])([H])C12[H],0.20508339,0.22777261,0.0168566,0.04158661,0.20173034,0.22996222,0.00599156,0.01947274,0.20173034,0.22996222,0.00599156,0.01947274,0.20284893,0.2312929,0.0067,0.0233
+[H]C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.29320061,0.31042208,0.02922326,0.01441503,0.29838877,0.31517554,0.02239903,0.00509394,0.29838877,0.31517554,0.02239903,0.00509394,0.29079374,0.30668047,0.0233,0.0077
+[H]C(=O)n1c([H])nn([H])c1=O,0.18670227,0.19948446,0.00065347,0.15221424,0.17899332,0.1881143,0.00070875,0.10113798,0.17899332,0.1881143,0.00070875,0.10113798,0.18180259,0.19687716,0.0008,0.1316
+[H]N=C1OC([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])[H],0.25372755,0.27248018,0.0092388,0.12568075,0.24547129,0.27944802,0.00933996,0.08953897,0.24547129,0.27944802,0.00933996,0.08953897,0.24641158,0.27688412,0.0072,0.1324
+[H]N=c1nc([H])oc(C([H])([H])[H])c1[H],0.19390243,0.22336703,0.01098103,0.44957699,0.1820765,0.18936562,0.00337705,0.005203,0.1820765,0.18936562,0.00337705,0.005203,0.1905673,0.19922912,0.0036,0.0066
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1(C([H])([H])[H])N([H])C1([H])[H],0.2631007,0.2681474,0.00322944,0.01111736,0.25613218,0.27978373,0.00120934,0.00354353,0.25613218,0.27978373,0.00120934,0.00354353,0.26495896,0.27084253,0.003,0.0075
+[H]C(=O)N([H])c1nc([H])no1,0.19815875,0.2250588,0.00085048,0.38209272,0.18760463,0.22019918,0.00069657,0.31815483,0.18760463,0.22019918,0.00069657,0.31815483,0.1908319,0.22160578,0.0009,0.3088
+[H]C1=C([H])N([H])C([H])([H])C([H])([H])OC1=O,0.18947294,0.19584622,0.03185688,0.29174852,0.18163132,0.19892021,0.00301507,0.26664749,0.18163132,0.19892021,0.00301507,0.26664749,0.19063713,0.19592535,0.0379,0.2482
+[H]N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[H],0.21773837,0.22390662,0.00072339,0.00027299,0.21196713,0.2208305,0.00083951,0.00107113,0.21196713,0.2208305,0.00083951,0.00107113,0.21428532,0.22046655,0.0007,0.0003
+[H]C1([H])OC([H])([H])C2(O1)C([H])([H])OC2([H])[H],0.25416675,0.26970225,0.00041716,0.00606445,0.26858728,0.28393538,0.00035547,0.01484301,0.26858728,0.28393538,0.00035547,0.01484301,0.26068134,0.27650927,0.0001,0.0088
+[H]C([H])([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.27448293,0.29306962,0.03831809,0.03411193,0.28934209,0.30830735,0.05262651,0.00559346,0.28934209,0.30830735,0.05262651,0.00559346,0.27980201,0.30016481,0.0391,0.0063
+[H]C#CC1([H])C([H])([H])C1(C#N)C([H])([H])[H],0.25414061,0.26767428,0.00767419,0.04149099,0.2317893,0.24377306,0.00869021,0.00649518,0.2317893,0.24377306,0.00869021,0.00649518,0.22856243,0.24033324,0.005,0.0161
+[H]N=C1OC2(C([H])=C1[H])C([H])([H])C2([H])[H],0.19050321,0.20073546,0.31719582,0.00369126,0.18525897,0.18688955,0.0022228,0.28274809,0.18525897,0.18688955,0.0022228,0.28274809,0.19507277,0.20264313,0.3558,0.0033
+[H]C#CC1([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26133384,0.26625954,0.00203399,0.00083366,0.24172923,0.25125399,0.00090417,0.00741665,0.24172923,0.25125399,0.00090417,0.00741665,0.2354272,0.24730091,0.0004,0.002
+[H]OC1(C([H])([H])[H])C([H])([H])OC1([H])C([H])=O,0.15646976,0.22663419,5.448e-05,0.01446724,0.14984874,0.20313971,6.579e-05,0.01078374,0.14984874,0.20313971,6.579e-05,0.01078374,0.15176369,0.22270091,0.0,0.0139
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26313356,0.31558139,0.01249016,0.02687592,0.2748287,0.31741008,0.00523022,0.00096973,0.2748287,0.31741008,0.00523022,0.00096973,0.2667707,0.31675346,0.0076,0.0202
+[H]OC([H])([H])C1([H])C([H])([H])C12C([H])([H])OC2([H])[H],0.25009732,0.26460034,0.00094605,0.00125618,0.26277961,0.27200901,0.00180872,0.00456251,0.26277961,0.27200901,0.00180872,0.00456251,0.25584513,0.26210354,0.0004,0.001
+[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
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21643574,0.25781555,0.00062378,0.00757028,0.21308036,0.26928098,0.00097219,0.00302738,0.21308036,0.26928098,0.00097219,0.00302738,0.21143724,0.25787369,0.0008,0.0051
+[H]OC1([H])C2([H])C([H])=C([H])C1(O[H])C2([H])[H],0.23097127,0.24395644,0.0512908,0.00791624,0.21775105,0.23335761,0.03250071,0.00800992,0.21775105,0.23335761,0.03250071,0.00800992,0.22138161,0.24404859,0.0625,0.0062
+[H]OC1([H])C([H])=C([H])C([H])([H])C1(O[H])C([H])([H])[H],0.2345748,0.26822346,0.02569875,0.01689515,0.21932881,0.25941875,0.01823014,0.18174107,0.21932881,0.25941875,0.01823014,0.18174107,0.23363016,0.25802436,0.0552,0.1641
+[H]C([H])([H])C12OC1([H])C([H])([H])N1C([H])([H])C12[H],0.25161047,0.26393704,0.00827961,0.01228825,0.25081002,0.27504691,0.00773749,0.00853497,0.25081002,0.27504691,0.00773749,0.00853497,0.25753192,0.27399562,0.0083,0.0094
+[H]C([H])([H])OC([H])([H])C#CC1([H])OC1([H])[H],0.25026368,0.25835443,0.00432748,0.07798297,0.22497415,0.23573551,0.00139906,0.05180522,0.22497415,0.23573551,0.00139906,0.05180522,0.22430318,0.2341814,0.0003,0.0422
+[H]C([H])([H])OC([H])(C#N)C(=O)C([H])([H])[H],0.17081741,0.25643945,0.00028779,0.00830433,0.16523234,0.22944353,0.00031347,0.00294197,0.16523234,0.22944353,0.00031347,0.00294197,0.1660408,0.25308525,0.0002,0.001
+[H]C#CC([H])([H])C(=O)N([H])C([H])=O,0.17690361,0.20818176,0.00110488,2.046e-05,0.1672859,0.20018365,0.00104293,8.17e-06,0.1672859,0.20018365,0.00104293,8.17e-06,0.17064182,0.20104821,0.0011,0.0
+[H]OC([H])(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])[H],0.27222286,0.27264902,0.01580354,0.03708148,0.28365209,0.28756687,0.00709754,0.04521524,0.28365209,0.28756687,0.00709754,0.04521524,0.27205893,0.27946392,0.0114,0.0376
+[H]C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16167554,0.28252502,0.00017097,0.04217454,0.15588038,0.28157695,0.00019413,0.01029758,0.15588038,0.28157695,0.00019413,0.01029758,0.15654845,0.29048872,0.0001,0.014
+[H]OC1([H])C([H])([H])C1(O[H])C([H])([H])C([H])=O,0.16034515,0.24897894,0.00013011,0.01735395,0.15440557,0.20811874,0.00019503,0.0011481,0.15440557,0.20811874,0.00019503,0.0011481,0.15521078,0.23551908,0.0001,0.0033
+[H]C(=O)OC1([H])C([H])([H])C([H])=C([H])C1([H])[H],0.21899836,0.28447272,0.00100967,0.28344238,0.21389387,0.25309947,0.00119636,0.00012719,0.21389387,0.25309947,0.00119636,0.00012719,0.21128657,0.26457677,0.0011,0.2629
+[H]C([H])([H])C1(C([H])([H])[H])C(=O)C2([H])C([H])([H])C21[H],0.16763688,0.25021794,0.00089134,0.07100714,0.16211456,0.24176012,0.00096484,0.03999382,0.16211456,0.24176012,0.00096484,0.03999382,0.16367782,0.24603673,0.0009,0.0551
+[H]C(=O)c1nc([H])oc1N([H])[H],0.15462675,0.19526127,0.0003168,0.31321002,0.14809544,0.19302327,0.00020722,0.26301248,0.14809544,0.19302327,0.00020722,0.26301248,0.15191069,0.19110752,0.0004,0.2913
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])C([H])([H])[H],0.28605935,0.29364237,0.03732941,0.02525165,0.29798931,0.30891394,0.00179967,0.04752534,0.29798931,0.30891394,0.00179967,0.04752534,0.30246165,0.3062358,0.0213,0.0278
+[H]C#Cc1oc(=O)oc1[H],0.21622814,0.2164581,0.00064957,0.30824983,0.1977528,0.20022477,0.00034592,0.27362636,0.1977528,0.20022477,0.00034592,0.27362636,0.19778119,0.19969216,0.0003,0.2706
+[H]C#CC12N(C([H])([H])C1([H])[H])C2([H])C([H])([H])[H],0.22125643,0.2474724,0.03528196,0.02226814,0.20810026,0.23190662,0.02716565,0.01780717,0.20810026,0.23190662,0.02716565,0.01780717,0.21000402,0.23279963,0.0271,0.0065
+[H]OC1([H])C(=O)N([H])C([H])=C([H])C1([H])[H],0.20186804,0.20831991,0.1220025,0.055072,0.19401461,0.20315406,0.06673607,0.04656766,0.19401461,0.20315406,0.06673607,0.04656766,0.19883222,0.20701262,0.1147,0.0254
+[H]OC1(C([H])(C([H])=O)C([H])([H])[H])C([H])([H])C1([H])[H],0.15874516,0.26117707,0.00072448,0.00572167,0.152588,0.23598487,0.00102813,0.02585779,0.152588,0.23598487,0.00102813,0.02585779,0.15386575,0.26182424,0.0005,0.0111
+[H]C([H])([H])C([H])([H])OC1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.27320174,0.29796855,0.02238495,0.04903811,0.28963573,0.31565809,0.02301695,0.03062286,0.28963573,0.31565809,0.02301695,0.03062286,0.28147411,0.3065004,0.0215,0.0367
+[H]C(=O)N([H])C([H])([H])C([H])=O,0.16105542,0.2160124,0.00077821,0.00083712,0.15457386,0.20740379,0.00088344,0.00292231,0.15457386,0.20740379,0.00088344,0.00292231,0.15515933,0.21026862,0.0006,0.001
+[H]OC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.27368297,0.28781708,0.0126656,0.01058225,0.28409234,0.29675068,0.00633643,0.01985771,0.28409234,0.29675068,0.00633643,0.01985771,0.2794235,0.28771782,0.0055,0.0116
+[H]C(=O)c1c(C([H])([H])[H])c([H])n([H])c1[H],0.1498607,0.18962555,0.00016136,0.05827457,0.14418389,0.17965531,0.00014006,0.04495969,0.14418389,0.17965531,0.00014006,0.04495969,0.14767349,0.18615003,0.0002,0.0718
+[H]N(c1nn([H])c(=O)o1)C([H])([H])[H],0.23167375,0.23826736,0.00031386,0.20499162,0.23847539,0.24365142,0.16171061,0.07352979,0.23847539,0.24365142,0.16171061,0.07352979,0.23278125,0.23783428,0.0025,0.1045
+[H]OC1([H])C([H])=C([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.2446376,0.27128317,0.01829906,0.12844863,0.23173605,0.26149257,0.01002766,0.18718527,0.23173605,0.26149257,0.01002766,0.18718527,0.24567659,0.25739227,0.0343,0.1743
+[H]OC1([H])C([H])([H])OC([H])([H])C1(O[H])C([H])([H])[H],0.26501671,0.27205121,0.01746832,0.01792465,0.26873348,0.28088405,0.02195915,0.00764513,0.26873348,0.28088405,0.02195915,0.00764513,0.26748731,0.27239702,0.0128,0.0109
+[H]N1C([H])([H])C(=O)C(=O)C([H])([H])C1([H])[H],0.10901646,0.15715246,8.02e-05,9.818e-05,0.10021513,0.13769634,4.189e-05,0.00045369,0.10021513,0.13769634,4.189e-05,0.00045369,0.1060218,0.15282942,0.0001,0.0001
+[H]N1C(=O)C([H])(OC([H])([H])[H])C([H])([H])C1([H])[H],0.19886095,0.25280808,0.00163214,0.0412886,0.19462816,0.25840793,0.00240648,0.01117308,0.19462816,0.25840793,0.00240648,0.01117308,0.19668239,0.26147513,0.0013,0.055
+[H]C1([H])N2C([H])([H])C2([H])C1([H])C#N,0.25420305,0.26159515,0.00138473,0.00289215,0.2437962,0.25577922,0.00076641,0.00990789,0.2437962,0.25577922,0.00076641,0.00990789,0.25540414,0.26440037,0.0008,0.0029
+[H]N=c1oc([H])c([H])c(C([H])([H])[H])c1[H],0.16513995,0.20640498,0.102133,0.00100522,0.15683014,0.19183187,0.08477359,0.00123105,0.15683014,0.19183187,0.08477359,0.00123105,0.16047695,0.21253972,0.1076,0.0012
+[H]c1oc2c(c([H])nn2[H])c1[H],0.21941656,0.23671516,0.20706551,0.02288571,0.21882374,0.23358478,0.20367551,0.01904339,0.21882374,0.23358478,0.20367551,0.01904339,0.21747516,0.23278125,0.2418,0.0024
+[H]C(=O)N1C([H])=C([H])C([H])([H])C1([H])C([H])([H])[H],0.20079723,0.20335646,0.00096209,0.42236132,0.19466346,0.20647981,0.00104566,0.36641277,0.19466346,0.20647981,0.00104566,0.36641277,0.19774077,0.20325684,0.0011,0.3691
+[H]C1([H])OC1([H])C#CC#N,0.20964428,0.22241056,0.00617977,0.01307457,0.17903401,0.19193722,0.00297415,0.00615761,0.17903401,0.19193722,0.00297415,0.00615761,0.17864582,0.1906702,0.0028,0.0027
+[H]C#CC12OC1([H])C([H])([H])C2=O,0.16347935,0.2188853,0.00035028,0.01482348,0.15587396,0.19914511,0.00077728,0.01118,0.15587396,0.19914511,0.00077728,0.01118,0.15881588,0.20794606,0.0006,0.0128
+[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H],0.27140781,0.2834947,2.25e-06,0.00717713,0.24992424,0.26114757,2.419e-05,0.00563259,0.24992424,0.26114757,2.419e-05,0.00563259,0.24278442,0.25236497,0.0,0.0032
+[H]OC([H])([H])C1([H])C([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H],0.25683124,0.27254797,0.02701142,0.0220726,0.26207983,0.27738488,0.02462554,0.02433389,0.26207983,0.27738488,0.02462554,0.02433389,0.25746577,0.27018839,0.021,0.0281
+[H]C#CC([H])([H])OC([H])(C#C[H])C([H])([H])[H],0.25268763,0.26124039,0.00464352,0.00091947,0.2305008,0.23680042,0.00216481,0.00100146,0.2305008,0.23680042,0.00216481,0.00100146,0.22915777,0.23357504,0.0004,0.0004
+[H]OC1([H])C([H])([H])C1(O[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.26437143,0.26607542,0.00552578,0.01502654,0.27252156,0.27739401,0.00383617,0.00642159,0.27252156,0.27739401,0.00383617,0.00642159,0.2630921,0.26599162,0.0036,0.008
+[H]OC12C(=O)C([H])([H])C1([H])C([H])([H])C2([H])[H],0.16331173,0.21743092,0.00054675,0.05432931,0.15852558,0.20332181,0.00057284,0.0351878,0.15852558,0.20332181,0.00057284,0.0351878,0.16008006,0.21606398,0.0005,0.0428
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(C#N)N([H])[H],0.26008116,0.26814462,0.02918324,0.00165542,0.25510165,0.26834973,0.0220079,0.00449717,0.25510165,0.26834973,0.0220079,0.00449717,0.25530124,0.26548815,0.0254,0.0009
+[H]N=c1onc([H])nc1[H],0.13717812,0.15950543,0.00268784,0.05585992,0.12706167,0.1524119,0.00163264,0.05026914,0.12706167,0.1524119,0.00163264,0.05026914,0.1377475,0.15933038,0.0023,0.0683
+[H]N=c1c([H])nn([H])c(N([H])[H])c1[H],0.15986023,0.1748663,0.06738654,0.0048244,0.15600368,0.16513337,0.04224236,0.00330632,0.15600368,0.16513337,0.04224236,0.00330632,0.16123032,0.17808356,0.0564,0.005
+[H]N1C([H])([H])C(=O)C1([H])C([H])([H])OC([H])([H])[H],0.16495216,0.20052196,9.652e-05,0.00055488,0.15981054,0.17999476,0.00012841,0.00085708,0.15981054,0.17999476,0.00012841,0.00085708,0.16012784,0.19856028,0.0001,0.0008
+[H]N=C1OC([H])([H])C([H])(O[H])C1([H])C([H])([H])[H],0.2479746,0.26479667,0.00952671,0.0151045,0.23992625,0.27153757,0.00945785,0.04112149,0.23992625,0.27153757,0.00945785,0.04112149,0.24168194,0.26486709,0.0074,0.009
+[H]OC1([H])C([H])([H])C([H])(C2([H])OC2([H])[H])C1([H])[H],0.26389373,0.29039924,0.01164993,0.020356,0.27500034,0.29656839,0.00737828,0.00042726,0.27500034,0.29656839,0.00737828,0.00042726,0.26332362,0.29743434,0.009,0.0041
+[H]OC1([H])C2([H])OC([H])(C#N)C12[H],0.22352445,0.25617835,0.00486523,0.01786801,0.21156781,0.24154523,0.00295368,0.00868183,0.21156781,0.24154523,0.00295368,0.00868183,0.22326685,0.25387169,0.0038,0.0146
+[H]N1C([H])([H])C12C(=O)N1C([H])([H])C12[H],0.18030206,0.22438108,0.00259458,0.03074169,0.17445755,0.21291171,0.00181507,0.02976082,0.17445755,0.21291171,0.00181507,0.02976082,0.17736327,0.22296551,0.0015,0.0199
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])N3C1([H])C32[H],0.25248075,0.25705283,0.01257518,0.01273494,0.26346212,0.27436948,0.01071812,0.01601644,0.26346212,0.27436948,0.01071812,0.01601644,0.26143838,0.26545875,0.0153,0.0077
+[H]C#CC1([H])C(=NC([H])([H])[H])OC1([H])[H],0.23815564,0.26182165,0.01006858,0.00279593,0.22481444,0.24023752,0.01150206,0.00050649,0.22481444,0.24023752,0.01150206,0.00050649,0.22857713,0.23610707,0.0078,0.0001
+[H]Oc1nn([H])c(N([H])C([H])([H])[H])c1[H],0.21123631,0.22958746,0.01153896,0.10755522,0.22138827,0.23391099,0.03799796,0.11373236,0.22138827,0.23391099,0.03799796,0.11373236,0.20990112,0.22711451,0.0121,0.1279
+[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#CC(=O)C(=O)C#C[H],0.10836866,0.18668651,3.16e-06,6.864e-05,0.09767488,0.14928627,2.832e-05,3.6e-07,0.09767488,0.14928627,2.832e-05,3.6e-07,0.10551834,0.15493516,0.0,0.0
+[H]C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.16884726,0.2543687,0.0001868,0.21260192,0.16618429,0.24417012,0.00020124,0.16200113,0.16618429,0.24417012,0.00020124,0.16200113,0.16727558,0.24980354,0.0002,0.1817
+[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]C(=O)C([H])(N([H])C([H])([H])[H])C([H])([H])C#N,0.16138574,0.20847912,0.00048593,0.01036198,0.15385246,0.17690477,0.00147638,0.00622266,0.15385246,0.17690477,0.00147638,0.00622266,0.15594209,0.19564238,0.0005,0.0085
+[H]c1nc(N([H])[H])n([H])c(=O)n1,0.17648071,0.18484323,0.00167834,0.16568999,0.1714765,0.19228332,0.0012377,0.00393161,0.1714765,0.19228332,0.0012377,0.00393161,0.17795493,0.19410994,0.0013,0.1431
+[H]OC1([H])C(=O)C([H])([H])C2([H])OC12[H],0.16876266,0.23258404,6.581e-05,0.00666704,0.16407728,0.20522086,0.00010614,0.00554618,0.16407728,0.20522086,0.00010614,0.00554618,0.16530582,0.23158322,0.0001,0.0073
+[H]OC([H])(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])N([H])C1([H])[H],0.26893006,0.27165324,0.01308928,0.00737521,0.27404239,0.2797634,0.01010111,0.01866034,0.27404239,0.2797634,0.01010111,0.01866034,0.26753141,0.27307321,0.0115,0.0031
+[H]OC1([H])C2([H])C([H])([H])C([H])(C([H])([H])[H])C12C([H])([H])[H],0.24921309,0.27394469,0.00337048,0.0092904,0.2612495,0.28334064,0.00051743,0.00580403,0.2612495,0.28334064,0.00051743,0.00580403,0.24997259,0.27350318,0.0018,0.0081
+[H]C1=C([H])C([H])([H])C2(OC([H])([H])C2([H])[H])C1([H])[H],0.25903109,0.26078577,0.00010099,0.01062372,0.23929649,0.26876377,0.00963218,0.23086996,0.23929649,0.26876377,0.00963218,0.23086996,0.26169562,0.26546978,0.2306,0.0077
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.25943853,0.29608318,0.01153032,0.00609695,0.2720337,0.30189898,0.0056798,0.00353537,0.2720337,0.30189898,0.0056798,0.00353537,0.26203004,0.30037429,0.0076,0.006
+[H]C#CC12N3C([H])([H])C([H])(C1([H])[H])C32[H],0.23920388,0.25052243,0.00279514,0.07520562,0.2237329,0.2351623,0.00067539,0.04939259,0.2237329,0.2351623,0.00067539,0.04939259,0.22163886,0.23298705,0.0007,0.0365
+[H]N1C2([H])C(=O)C3(N([H])C3([H])[H])C12[H],0.16451041,0.20589817,0.00233286,0.01927267,0.15720703,0.19102249,0.00279161,0.01322201,0.15720703,0.19102249,0.00279161,0.01322201,0.16056515,0.20298857,0.0017,0.017
+[H]C#CC(C#N)(O[H])C([H])([H])[H],0.26222816,0.27347235,0.00082733,0.01841199,0.23591316,0.24753449,0.00050137,0.00910907,0.23591316,0.24753449,0.00050137,0.00910907,0.23291722,0.24501143,0.0004,0.0053
+[H]C(=O)C1([H])OC([H])([H])OC([H])([H])C1([H])[H],0.16080437,0.24723247,9.594e-05,0.01167511,0.15602161,0.21863534,3.505e-05,0.01187199,0.15602161,0.21863534,3.505e-05,0.01187199,0.15584654,0.23944758,0.0001,0.0128
+[H]C1=C([H])C2([H])C([H])([H])C([H])=C([H])C2([H])C1([H])[H],0.26587325,0.26863916,0.02347334,0.0079856,0.2390972,0.23960806,0.00193177,0.00051966,0.2390972,0.23960806,0.00193177,0.00051966,0.2504981,0.25880712,0.0255,0.0385
+[H]N([H])C([H])(C#N)C1([H])C([H])([H])OC1([H])[H],0.26110783,0.26162453,0.0036472,0.02842163,0.25531875,0.25728393,0.00035943,0.02483003,0.25531875,0.25728393,0.00035943,0.02483003,0.25663524,0.26677438,0.0268,0.0012
+[H]C#CC([H])([H])C([H])([H])OC([H])([H])C([H])=O,0.16220296,0.27162208,4.574e-05,4.468e-05,0.15735003,0.220052,1.228e-05,0.00699757,0.15735003,0.220052,1.228e-05,0.00699757,0.15696004,0.24211558,0.0001,0.0069
+[H]N=C1OC(=O)OC1([H])[H],0.24362952,0.26970184,0.01046394,0.0005638,0.23132439,0.25758422,0.00893504,0.00152698,0.23132439,0.25758422,0.00893504,0.00152698,0.23582777,0.25901292,0.0082,0.0004
+[H]C(=O)c1nn([H])c(C([H])([H])[H])c1[H],0.14740675,0.20834864,0.0002087,0.02763155,0.1393915,0.19764203,0.00011658,0.0203791,0.1393915,0.19764203,0.00011658,0.0203791,0.14252491,0.20345162,0.0002,0.0273
+[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
+[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])C1([H])OC2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.26306633,0.28238869,0.0160476,0.03358337,0.2727043,0.29059177,0.01052133,0.00153579,0.2727043,0.29059177,0.01052133,0.00153579,0.27242275,0.28533279,0.0151,0.0014
+[H]C([H])([H])N1C2([H])C(=O)OC([H])([H])C12[H],0.20563992,0.23519433,0.00387809,0.05174194,0.19633725,0.22191836,0.00436255,0.02775914,0.19633725,0.22191836,0.00436255,0.02775914,0.20162517,0.2330973,0.0016,0.0383
+[H]N1C(C#N)=NC([H])(C([H])([H])[H])C1([H])[H],0.19689523,0.21331957,0.07015263,0.04202451,0.18548003,0.19812963,0.05069583,0.0447426,0.18548003,0.19812963,0.05069583,0.0447426,0.19209975,0.20518618,0.0654,0.0489
+[H]OC([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26660974,0.27427318,0.00220986,0.20210728,0.25960055,0.2714936,0.13259803,0.00442959,0.25960055,0.2714936,0.13259803,0.00442959,0.25684104,0.26592179,0.2009,0.0032
+[H]C1([H])OC1([H])C1([H])N2C([H])([H])C1([H])C2([H])[H],0.24765802,0.26135001,0.00162601,0.01313808,0.27212474,0.27615827,0.00190182,0.01595444,0.27212474,0.27615827,0.00190182,0.01595444,0.25872628,0.27335251,0.0019,0.0119
+[H]C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])OC1([H])C2([H])[H],0.25373969,0.26420485,0.00682154,0.00106037,0.27232802,0.28937388,0.00398942,0.00463204,0.27232802,0.28937388,0.00398942,0.00463204,0.26944238,0.28449123,0.0021,0.0018
+[H]C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16331856,0.27388483,7.939e-05,0.03162134,0.15843951,0.27501559,0.00010981,0.0199845,0.15843951,0.27501559,0.00010981,0.0199845,0.15846677,0.28219439,0.0,0.0154
+[H]ON=C1C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.22509451,0.2335156,0.00342569,0.27695353,0.2159538,0.23126063,0.00333369,0.22918213,0.2159538,0.23126063,0.00333369,0.22918213,0.22237384,0.23501194,0.0028,0.2497
+[H]C([H])([H])C#CC1([H])OC([H])([H])C1([H])C([H])([H])[H],0.24227457,0.25094968,0.01529836,0.00174968,0.22370414,0.23767259,0.00382373,0.01243949,0.22370414,0.23767259,0.00382373,0.01243949,0.22205412,0.23924913,0.0021,0.0114
+[H]N1C(=O)C([H])([H])C([H])([H])C1=O,0.19593699,0.21461714,0.00100815,0.0,0.18647104,0.20912336,0.00120959,0.0,0.18647104,0.20912336,0.00120959,0.0,0.19250399,0.20996727,0.001,0.0
+[H]N(C(=O)C#CC#N)C([H])([H])[H],0.17556817,0.2148831,0.0001481,0.00010299,0.15701306,0.18515223,0.00020017,0.00023965,0.15701306,0.18515223,0.00020017,0.00023965,0.1646333,0.18644035,0.0,0.0259
+[H]C(=O)N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.21652569,0.2567795,0.00080202,0.02072722,0.21316316,0.26707628,0.0011953,0.0518291,0.21316316,0.26707628,0.0011953,0.0518291,0.21145194,0.25571283,0.001,0.0073
+[H]C1=C([H])N([H])C([H])([H])C([H])=C([H])C1=O,0.13478025,0.15778191,0.00102721,0.12445121,0.12828016,0.15232165,0.0005921,0.0666765,0.12828016,0.15232165,0.0005921,0.0666765,0.1387875,0.15858436,0.0007,0.0903
+[H]C#CC1([H])C([H])([H])OC1([H])C([H])([H])[H],0.25967641,0.26200002,0.00507722,8.661e-05,0.24143439,0.25280304,8.105e-05,0.00641844,0.24143439,0.25280304,8.105e-05,0.00641844,0.2357506,0.24572804,0.0001,0.0055
+[H]C1([H])OC23C([H])([H])C([H])([H])C([H])([H])C12C3([H])[H],0.23701316,0.24491486,0.01000532,0.00709026,0.25049399,0.26102077,0.00589296,0.01164634,0.25049399,0.26102077,0.00589296,0.01164634,0.24432421,0.25549968,0.0093,0.006
+[H]C#CC1=C([H])C([H])([H])C2([H])OC12[H],0.20290837,0.21801012,0.02500748,0.22561029,0.18720758,0.19956911,0.00966566,0.2218505,0.18720758,0.19956911,0.00966566,0.2218505,0.1958445,0.19881018,0.123,0.1202
+[H]C([H])([H])C12N3C([H])([H])C4([H])C([H])(C31[H])C42[H],0.25088935,0.25993564,0.00084355,0.02175369,0.26157912,0.27289965,0.00187766,0.00852256,0.26157912,0.27289965,0.00187766,0.00852256,0.2559958,0.26768209,0.0001,0.0145
+[H]OC(C([H])=O)(C(=O)N([H])[H])C([H])([H])[H],0.16181276,0.20788125,7.099e-05,0.00206371,0.15431745,0.19248767,2.035e-05,0.00072894,0.15431745,0.19248767,2.035e-05,0.00072894,0.15585756,0.20507594,0.0,0.0014
+[H]N=C([H])N([H])c1noc([H])n1,0.21820791,0.22118345,0.06790461,0.00417491,0.20377395,0.20770045,0.00342578,0.05273429,0.20377395,0.20770045,0.00342578,0.05273429,0.21228983,0.21878711,0.0022,0.0929
+[H]C#CC1(C#C[H])N([H])C1([H])[H],0.23777158,0.25619605,0.01943616,0.1061551,0.21413059,0.23419241,0.00997904,0.05671841,0.21413059,0.23419241,0.00997904,0.05671841,0.21675487,0.23330677,0.0096,0.0017
+[H]C(=O)C#CC([H])([H])C#N,0.14766059,0.2161676,0.00019142,8.267e-05,0.13780549,0.18394706,0.00014499,2.281e-05,0.13780549,0.18394706,0.00014499,2.281e-05,0.1427895,0.18554734,0.0002,0.0
+[H]OC1([H])C2([H])N(C([H])([H])[H])C2([H])C1([H])C([H])([H])[H],0.24075656,0.25916761,0.01034167,0.01672606,0.24858458,0.26965906,0.00241458,0.01654229,0.24858458,0.26965906,0.00241458,0.01654229,0.24702897,0.26600632,0.0062,0.0141
+[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]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]C([H])([H])OC(=O)C1([H])OC([H])([H])C1([H])[H],0.20302006,0.24385936,0.00295865,0.00499648,0.19434901,0.23252802,0.00388478,0.00448623,0.19434901,0.23252802,0.00388478,0.00448623,0.19980976,0.24205311,0.002,0.0035
+[H]C1=C([H])C([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H],0.26862475,0.27301872,0.08368064,0.25976968,0.25508006,0.26080172,0.03492566,0.27052565,0.25508006,0.26080172,0.03492566,0.27052565,0.25545559,0.2709197,0.3053,0.0133
+[H]c1oc(=O)c([H])c(N([H])[H])c1[H],0.17354948,0.21247008,0.11661883,0.04452436,0.17205812,0.18943904,0.08601451,0.0002751,0.17205812,0.18943904,0.08601451,0.0002751,0.17449682,0.20580725,0.1085,0.0006
+[H]OC([H])(C#CC#N)C([H])([H])C([H])([H])[H],0.21594483,0.22743965,3.787e-05,0.00179636,0.18473168,0.19665422,8.701e-05,0.00129776,0.18473168,0.19665422,8.701e-05,0.00129776,0.18375398,0.19502132,0.0,0.0008
+[H]OC([H])([H])C([H])([H])C1([H])OC1([H])[H],0.26890724,0.29790711,0.00086985,0.02929956,0.28113885,0.30728396,0.00073209,0.00200532,0.28113885,0.30728396,0.00073209,0.00200532,0.26524193,0.30264539,0.0003,0.005
+[H]C([H])([H])C([H])([H])C1([H])C2([H])N3C([H])([H])C3([H])C21[H],0.23576425,0.24953448,0.01488432,0.0073477,0.24709998,0.25790686,0.0207646,0.00577997,0.24709998,0.25790686,0.0207646,0.00577997,0.23950638,0.25409586,0.011,0.0041
+[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]C(=O)C1([H])C2([H])C3([H])C([H])([H])C3([H])C12[H],0.15546544,0.20489776,0.00051076,0.02861373,0.148149,0.18519167,0.00083938,0.02308265,0.148149,0.18519167,0.00083938,0.02308265,0.1513374,0.20158842,0.0003,0.0236
+[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]N=C([H])OC1([H])C(=O)C([H])([H])C1([H])[H],0.15425195,0.23498569,0.00127758,0.00231255,0.14771063,0.20892911,0.00161945,0.00171157,0.14771063,0.20892911,0.00161945,0.00171157,0.15065753,0.22741585,0.001,0.0017
+[H]C#CC12N([H])C1([H])C1([H])C([H])([H])C21[H],0.21174958,0.21446758,0.002821,0.09004201,0.19824999,0.20644286,0.00258251,0.08307919,0.19824999,0.20644286,0.00258251,0.08307919,0.20164722,0.20895299,0.0035,0.0735
+[H]Oc1nc(C#N)n([H])c1[H],0.18536172,0.22785022,0.25848087,2.92e-06,0.18387807,0.20818974,0.25547529,3.487e-05,0.18387807,0.20818974,0.25547529,3.487e-05,0.18520558,0.21725834,0.2893,0.0
+[H]C#CC1(C#C[H])N(C([H])([H])[H])C1([H])[H],0.23012742,0.24344232,0.03029256,0.075208,0.20762893,0.22505806,0.0153444,0.05639453,0.20762893,0.22505806,0.0153444,0.05639453,0.21326001,0.23089601,0.0142,0.0517
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])O1,0.27550519,0.28080532,0.02109536,0.00481313,0.28006292,0.28269781,0.01509989,0.00981829,0.28006292,0.28269781,0.01509989,0.00981829,0.28277136,0.28677336,0.0209,0.0033
+[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]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]C1([H])OC2([H])C3([H])C([H])([H])OC1([H])C23[H],0.26204844,0.27787282,0.00601346,0.00724425,0.27013173,0.28421522,0.00509183,0.00508633,0.27013173,0.28421522,0.00509183,0.00508633,0.27158854,0.2858142,0.0062,0.0108
+[H]C([H])([H])C1([H])C2([H])C(=O)OC([H])([H])C21[H],0.21619543,0.27870994,0.00105319,0.09470747,0.20938182,0.27409303,0.00157027,0.04683044,0.20938182,0.27409303,0.00157027,0.04683044,0.21127922,0.28177178,0.0011,0.0533
+[H]Oc1c(N([H])[H])nn([H])c1N([H])[H],0.20894578,0.21436358,0.00674017,0.00835148,0.21669874,0.22064575,0.01928497,0.01394423,0.21669874,0.22064575,0.01928497,0.01394423,0.20331932,0.21388842,0.0049,0.0113
+[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
+[H]N=C1OC(C#N)(C([H])([H])[H])C1([H])[H],0.25291441,0.27467214,0.00836842,0.03270816,0.24367732,0.25138674,0.00883451,0.00588955,0.24367732,0.25138674,0.00883451,0.00588955,0.24442344,0.266756,0.0068,0.0066
+[H]C#CC([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.26995979,0.28173316,0.00022058,0.00943017,0.24902302,0.25974739,9.226e-05,0.0006665,0.24902302,0.25974739,9.226e-05,0.0006665,0.2423912,0.25168878,0.0001,0.0003
+[H]C#CC([H])(O[H])C1([H])C([H])([H])C1([H])O[H],0.24921309,0.26283894,0.0072801,0.00476776,0.22499568,0.24108867,0.00695213,0.00322105,0.22499568,0.24108867,0.00695213,0.00322105,0.22996258,0.24615801,0.0003,0.0045
+[H]C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.27137313,0.30755101,0.04211838,7.538e-05,0.28552517,0.30298008,0.05875923,0.00292755,0.28552517,0.30298008,0.05875923,0.00292755,0.27622998,0.30769108,0.0435,0.0
+[H]C([H])([H])C(=O)C1([H])C([H])([H])N2C([H])([H])C21[H],0.1641969,0.22407335,0.00097706,0.01182745,0.1589955,0.20148107,0.0011838,0.00752451,0.1589955,0.20148107,0.0011838,0.00752451,0.16132586,0.22819494,0.0006,0.0071
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.24681165,0.27365499,0.14148917,0.00180331,0.23819505,0.26221509,0.14282546,0.02783614,0.23819505,0.26221509,0.14282546,0.02783614,0.23474734,0.26625621,0.1451,0.0014
+[H]C([H])([H])OC1([H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.27192616,0.29636225,0.02229121,0.02295133,0.28831482,0.31429929,0.02888246,0.01961691,0.28831482,0.31429929,0.02888246,0.01961691,0.27940145,0.30467763,0.0229,0.0125
+[H]C([H])([H])C1(C#CC#N)OC1([H])[H],0.21184129,0.22294022,0.00461905,0.0128182,0.18107444,0.19273042,0.002233,0.00535055,0.18107444,0.19273042,0.002233,0.00535055,0.18098308,0.19170286,0.0021,0.0021
+[H]N1C2([H])C(=O)C3([H])OC3([H])C12[H],0.1422613,0.20608236,0.0001614,0.00611166,0.13402191,0.18811561,0.00021078,0.00603245,0.13402191,0.18811561,0.00021078,0.00603245,0.13981648,0.20487014,0.0001,0.0075
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.31012219,0.31215947,0.00559166,0.00121504,0.31512945,0.31560274,0.00179775,0.00308776,0.31512945,0.31560274,0.00179775,0.00308776,0.30593446,0.30747793,0.0005,0.0036
+[H]C#CC([H])([H])c1nc([H])n([H])n1,0.23868925,0.25442832,0.00519609,0.03042359,0.23100988,0.24158906,0.005064,0.00196869,0.23100988,0.24158906,0.005064,0.00196869,0.23875302,0.24078525,0.0048,0.0006
+[H]C(=O)C1([H])N([H])C(=O)C1([H])C([H])([H])[H],0.16286689,0.22006783,5.05e-05,0.00143048,0.15635145,0.19966192,2.73e-06,0.00609034,0.15635145,0.19966192,2.73e-06,0.00609034,0.15747453,0.21427797,0.0,0.0011
+[H]c1c(C([H])([H])C([H])([H])[H])noc1C([H])([H])[H],0.240367,0.25051386,0.13520696,0.00619601,0.24089335,0.2412612,0.18651061,0.01410106,0.24089335,0.2412612,0.18651061,0.01410106,0.23565872,0.24798812,0.1932,0.0051
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])OC1([H])[H],0.27038003,0.2796483,0.00252877,0.03454205,0.27728048,0.29045195,0.00213538,0.02490199,0.27728048,0.29045195,0.00213538,0.02490199,0.27825119,0.28691668,0.0016,0.0237
+[H]N=C1OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.25565469,0.28010412,0.01191902,0.15210493,0.24701488,0.28613097,0.01215177,0.10705182,0.24701488,0.28613097,0.01215177,0.10705182,0.24798445,0.28317193,0.0095,0.1528
+[H]C([H])([H])C12OC(=O)C1([H])C2([H])[H],0.22338262,0.24503308,0.00094032,0.0045513,0.21579773,0.24179172,0.00125804,0.00283444,0.21579773,0.24179172,0.00125804,0.00283444,0.21706724,0.24652182,0.0008,0.0019
+[H]C1=NC2([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])O1,0.22165012,0.25150569,0.01619487,0.09789731,0.2113183,0.24859192,0.01202111,0.09707438,0.2113183,0.24859192,0.01202111,0.09707438,0.21445069,0.24771985,0.0136,0.101
+[H]C([H])([H])C1([H])OC(=O)C([H])([H])C([H])([H])O1,0.21263545,0.27991228,0.00135983,0.14961478,0.2068967,0.26678746,0.00128222,0.01175206,0.2068967,0.26678746,0.00128222,0.01175206,0.20794238,0.27990491,0.001,0.0139
+[H]OC([H])(C1([H])N([H])C1([H])[H])C1([H])N([H])C1([H])[H],0.26152639,0.26752244,0.02318482,0.0054166,0.2642159,0.26765717,0.00059306,0.01865253,0.2642159,0.26765717,0.00059306,0.01865253,0.2600419,0.26621946,0.0168,0.005
+[H]N1C(=O)N([H])C2(C1([H])[H])C([H])([H])C2([H])[H],0.24701137,0.25332625,0.01240928,0.00470534,0.24911767,0.25891129,0.00320586,0.01680322,0.24911767,0.25891129,0.00320586,0.01680322,0.24739278,0.24981824,0.0065,0.0058
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C1=O,0.14409401,0.23884507,0.00023242,0.26277688,0.1385624,0.2292473,0.00014765,0.25672122,0.1385624,0.2292473,0.00014765,0.25672122,0.14580662,0.22804426,0.0002,0.2794
+[H]N1C(=O)C([H])(C2([H])N([H])C2([H])[H])C1([H])[H],0.22221868,0.25632595,0.00058244,0.01428725,0.21660438,0.2533755,0.00165986,0.00415615,0.21660438,0.2533755,0.00165986,0.00415615,0.2167071,0.25514689,0.0007,0.011
+[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]C1=NC([H])([H])C(=NC([H])([H])[H])N1[H],0.20584366,0.21110729,0.0053584,0.25654064,0.19513477,0.21014393,0.00408526,0.22341946,0.19513477,0.21014393,0.00408526,0.22341946,0.20406165,0.21054056,0.0045,0.228
+[H]C1([H])OC2([H])C3([H])OC([H])(C3([H])[H])C12[H],0.25763549,0.26586329,0.00508294,0.00772042,0.27573828,0.28251253,0.00423673,0.0103692,0.27573828,0.28251253,0.00423673,0.0103692,0.26935051,0.27977261,0.002,0.008
+[H]C1([H])N2C([H])([H])C3([H])N(C1([H])[H])C([H])([H])C23[H],0.21445311,0.22032266,0.00096347,9.053e-05,0.23331855,0.23843743,0.00033241,0.00186506,0.23331855,0.23843743,0.00033241,0.00186506,0.22809204,0.23210874,0.0013,0.0
+[H]C1=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.2620753,0.26773505,0.06843668,0.26485176,0.25362665,0.2649599,0.31032854,0.0138146,0.25362665,0.2649599,0.31032854,0.0138146,0.24904283,0.25577898,0.2918,0.0206
+[H]C#CC(C#N)(N([H])[H])C([H])([H])O[H],0.25379798,0.26975968,0.01217759,0.0070557,0.22363073,0.24472896,0.00316261,0.00230095,0.22363073,0.24472896,0.00316261,0.00230095,0.23446805,0.24888113,0.0021,0.0057
+[H]N=C1OC2([H])C([H])([H])N(C1([H])[H])C2([H])[H],0.22459853,0.2505406,0.00157081,0.00759223,0.21271895,0.24190848,0.002748,0.00593314,0.21271895,0.24190848,0.002748,0.00593314,0.22524397,0.24753978,0.0028,0.0042
+[H]Oc1c([H])c(OC([H])([H])[H])n([H])c1[H],0.20769568,0.21191049,0.00064031,0.00042915,0.21494247,0.21947007,0.00012533,0.00092645,0.21494247,0.21947007,0.00012533,0.00092645,0.20451367,0.20868839,0.0002,0.0004
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.25887504,0.29070954,0.02040671,0.01009098,0.2722164,0.29942849,0.01956739,0.00462238,0.2722164,0.29942849,0.01956739,0.00462238,0.26864859,0.29866544,0.0187,0.0098
+[H]c1nc([H])c(N([H])[H])c(C([H])([H])[H])c1[H],0.17482098,0.19040574,0.05695018,0.00464329,0.17964967,0.18464515,0.04932077,0.02008002,0.17964967,0.18464515,0.04932077,0.02008002,0.18086915,0.19132066,0.0673,0.006
+[H]C([H])([H])C1([H])OC([H])([H])C12C([H])([H])C2([H])[H],0.25880184,0.27386231,0.001804,0.03832322,0.2726406,0.28764434,0.00362026,0.03409545,0.2726406,0.28764434,0.00362026,0.03409545,0.26608349,0.28276033,0.0011,0.0386
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.26574783,0.31846167,0.00046524,0.02088072,0.27808191,0.30953311,0.00115416,0.0079188,0.27808191,0.30953311,0.00115416,0.0079188,0.26244163,0.31195032,0.0001,0.0153
+[H]c1nnc([H])c(C([H])([H])[H])n1,0.12402502,0.1979575,0.00525015,0.06323199,0.11708875,0.14283331,0.00500272,0.00010202,0.11708875,0.14283331,0.00500272,0.00010202,0.12701669,0.15649333,0.0051,0.0001
+[H]C(=O)N([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.21313186,0.25533115,0.00089248,0.05536315,0.20893887,0.25440105,0.00115307,0.00487552,0.20893887,0.25440105,0.00115307,0.00487552,0.2082033,0.25893207,0.001,0.0286
+[H]OC([H])([H])c1noc([H])c1[H],0.24097267,0.25144655,0.08286908,0.00643603,0.24016799,0.24201735,0.02438015,0.0161785,0.24016799,0.24201735,0.02438015,0.0161785,0.23901761,0.2465255,0.1091,0.0056
+[H]C1=C(N([H])[H])C([H])([H])C([H])([H])OC1=O,0.19148082,0.20819824,0.00718722,0.40760723,0.18291144,0.2088707,0.00253047,0.32268069,0.18291144,0.2088707,0.00253047,0.32268069,0.19399601,0.20645036,0.0113,0.3521
+[H]C1([H])OC2([H])C([H])([H])OC([H])([H])C2([H])O1,0.26790563,0.27569411,0.00333616,0.00717382,0.27450796,0.28136755,0.00770156,0.01022067,0.27450796,0.28136755,0.00770156,0.01022067,0.27481881,0.28236344,0.0034,0.008
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.23487082,0.25518519,0.0031758,0.26417274,0.22576785,0.2557746,0.00310946,0.24882286,0.22576785,0.2557746,0.00310946,0.24882286,0.23055424,0.25499989,0.0025,0.1445
+[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])OC([H])([H])[H],0.26629837,0.27170662,0.00081993,0.01579605,0.27875283,0.28314025,0.00056979,0.0068756,0.27875283,0.28314025,0.00056979,0.0068756,0.26280178,0.2722243,0.0003,0.0115
+[H]Oc1oc(=O)nc([H])c1[H],0.16122488,0.1703241,0.17374788,0.00143056,0.16500737,0.17299033,0.0012158,0.15215767,0.16500737,0.17299033,0.0012158,0.15215767,0.16985906,0.17105708,0.1554,0.0011
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])C12[H],0.28116514,0.292788,0.00024139,0.01528961,0.28927894,0.30421397,0.00029629,0.0146868,0.28927894,0.30421397,0.00029629,0.0146868,0.28353207,0.29817668,0.0002,0.015
+[H]ON=C1C([H])([H])C([H])(O[H])C1([H])[H],0.22760167,0.24659071,0.00431023,0.22426775,0.21805629,0.24327537,0.00401389,0.13866037,0.21805629,0.24327537,0.00401389,0.13866037,0.22379604,0.24828947,0.0036,0.217
+[H]OC1(C([H])([H])[H])C(=O)OC1([H])[H],0.21489119,0.27024776,0.00170555,0.00919288,0.20533009,0.27016772,0.00311066,0.00047751,0.20533009,0.27016772,0.00311066,0.00047751,0.20803793,0.27099688,0.0017,0.0068
+[H]C(=O)c1nc([H])oc1[H],0.14992109,0.22804184,0.00017404,0.24359362,0.13974952,0.21221228,9.815e-05,0.00024979,0.13974952,0.21221228,9.815e-05,0.00024979,0.14536931,0.21714441,0.0002,0.2299
+[H]N=C1OC([H])([H])C(=N[H])OC1([H])[H],0.2372238,0.23901307,1e-07,0.03262375,0.2281331,0.2312676,0.0,0.0236351,0.2281331,0.2312676,0.0,0.0236351,0.23123411,0.2328474,0.0,0.0197
+[H]N=C1OC([H])([H])C([H])(C([H])([H])[H])O1,0.27546786,0.28453117,0.01298626,0.00937607,0.27339816,0.28284478,0.00973998,0.02060664,0.27339816,0.28284478,0.00973998,0.02060664,0.27406912,0.27560157,0.0121,0.0098
+[H]c1nc([H])c([H])c(=NC([H])([H])[H])o1,0.17151813,0.18467552,0.07986942,1.213e-05,0.15898492,0.16963532,0.07549642,8.795e-05,0.15898492,0.16963532,0.07549642,8.795e-05,0.16575783,0.19082087,0.1011,0.0002
+[H]C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.31911582,0.32942435,0.00309331,0.04819933,0.32546994,0.33228883,0.00151288,0.023123,0.32546994,0.33228883,0.00151288,0.023123,0.3186681,0.32629726,0.0028,0.03
+[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]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]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]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]C#CC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O[H],0.27157994,0.28451806,5.6e-05,0.00418699,0.25004889,0.26192811,4.319e-05,0.00324976,0.25004889,0.26192811,4.319e-05,0.00324976,0.24277339,0.25306688,0.0,0.0021
+[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]C#CC(=N[H])N([H])C(=O)C([H])([H])[H],0.17669459,0.2032787,0.00030721,0.00372051,0.16036954,0.18786178,0.00017665,0.00222775,0.16036954,0.18786178,0.00017665,0.00222775,0.17119673,0.19364322,0.0002,0.0023
+[H]c1onc2c1nc([H])n2[H],0.19954445,0.21379306,0.1209531,8.768e-05,0.19486745,0.20185247,0.1301142,0.00028882,0.19486745,0.20185247,0.1301142,0.00028882,0.1947604,0.21167979,0.1528,0.0003
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])OC2([H])C1([H])[H],0.27114537,0.27420631,0.00120693,0.00326035,0.28544042,0.28713076,0.00256792,0.00255484,0.28544042,0.28713076,0.00256792,0.00255484,0.27886123,0.28456105,0.0006,0.0039
+[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
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26260906,0.29867563,0.01895853,0.00432794,0.27187846,0.3046698,0.00980238,0.01057102,0.27187846,0.3046698,0.00980238,0.01057102,0.26531175,0.30206843,0.0126,0.0019
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C2([H])C2([H])C([H])([H])C12[H],0.26594656,0.28205046,0.00082001,0.0083929,0.27015758,0.29604616,0.00023699,0.00899634,0.27015758,0.29604616,0.00023699,0.00899634,0.26656491,0.28753407,0.0004,0.0088
+[H]C#CC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27036127,0.28246892,0.00010874,0.00609214,0.24903178,0.26026133,6.702e-05,0.00468471,0.24903178,0.26026133,6.702e-05,0.00468471,0.24202738,0.25173655,0.0001,0.0026
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])(C1([H])[H])C32C([H])([H])[H],0.25561694,0.27761541,0.00216401,0.01434191,0.27079889,0.2955122,0.00033917,0.00348053,0.27079889,0.2955122,0.00033917,0.00348053,0.26133915,0.2830727,0.0002,0.0137
+[H]C1=C([H])C([H])([H])C([H])([H])C1=O,0.14578366,0.24148305,0.00019556,0.33872733,0.13955175,0.23088714,0.00012716,0.28213433,0.13955175,0.23088714,0.00012716,0.28213433,0.1469532,0.22948851,0.0002,0.3051
+[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#CC([H])(O[H])C1([H])N(C([H])([H])[H])C1([H])[H],0.2479338,0.26072282,0.02781626,0.05237519,0.22582239,0.24432654,0.01622452,0.03072922,0.22582239,0.24432654,0.01622452,0.03072922,0.23130025,0.24661002,0.0032,0.0021
+[H]C(=O)OC([H])([H])C([H])([H])[H],0.21922484,0.29116863,0.00118966,0.1983228,0.21374846,0.29761298,0.00141911,0.13144607,0.21374846,0.29761298,0.00141911,0.13144607,0.21134537,0.29351686,0.0012,0.1569
+[H]OC([H])([H])c1nonc1[H],0.2261346,0.23550196,0.00096016,0.06495324,0.21467889,0.22523807,0.0012192,0.01392446,0.21467889,0.22523807,0.0012192,0.01392446,0.21945595,0.24142837,0.0004,0.0675
+[H]Oc1c([H])c([H])c([H])c([H])c1C([H])([H])[H],0.18382987,0.23771289,0.02999661,0.0020068,0.19242353,0.22200082,0.03812663,0.02410249,0.19242353,0.22200082,0.03812663,0.02410249,0.19094582,0.21799332,0.0362,0.0197
+[H]c1onc(C2([H])OC2([H])[H])c1[H],0.2367855,0.25043931,0.09513642,0.00688174,0.23507674,0.23977802,0.06345044,0.01154941,0.23507674,0.23977802,0.06345044,0.01154941,0.238154,0.24495263,0.1122,0.0077
+[H]C([H])([H])C12C([H])([H])OC3([H])C1([H])OC32[H],0.23921461,0.25338048,0.00233389,0.00166712,0.26166326,0.27621011,0.00091633,0.00669144,0.26166326,0.27621011,0.00091633,0.00669144,0.25350052,0.26434525,0.0008,0.0028
+[H]c1noc2c1C([H])([H])C([H])([H])N2[H],0.20213261,0.21217659,0.19193592,0.00107555,0.20596041,0.22577563,0.1768626,0.0023912,0.20596041,0.22577563,0.1768626,0.0023912,0.20138263,0.21330043,0.1731,0.002
+[H]C(=O)C([H])([H])C1(C([H])=O)N([H])C1([H])[H],0.15689263,0.16533528,0.00025894,0.00054415,0.15267941,0.15876822,0.00027364,0.00073087,0.15267941,0.15876822,0.00027364,0.00073087,0.15280369,0.16028953,0.0002,0.0006
+[H]Oc1c([H])c([H])n([H])c1N([H])[H],0.20652479,0.22493845,-8e-07,0.00162278,0.21694235,0.22597809,2.17e-06,0.12709985,0.21694235,0.22597809,2.17e-06,0.12709985,0.20164722,0.22092959,0.0,0.0013
+[H]C(=O)C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.16246719,0.2778588,0.00011803,0.04410125,0.1570986,0.27766857,0.00010531,0.00221224,0.1570986,0.27766857,0.00010531,0.00221224,0.15736429,0.28816984,0.0001,0.0219
+[H]N=C1N([H])C([H])=NC1([H])[H],0.21610016,0.23702313,0.19828109,4.436e-05,0.20490002,0.21765434,0.01100859,0.1568593,0.20490002,0.21765434,0.01100859,0.1568593,0.211327,0.21574794,0.0097,0.1645
+[H]c1noc(=O)c([H])c1[H],0.14456618,0.17647539,0.00118933,0.06916096,0.13779007,0.17272844,0.00080158,0.07328484,0.13779007,0.17272844,0.00080158,0.07328484,0.15237373,0.17658051,0.0014,0.0872
+[H]N1C([H])([H])C([H])(N([H])[H])C1([H])C#N,0.2355739,0.25228058,0.00079054,0.00641924,0.22493436,0.23509936,0.00232417,0.0282639,0.22493436,0.23509936,0.00232417,0.0282639,0.23214549,0.24801017,0.0008,0.0037
+[H]C([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])C#N,0.26759909,0.27079636,0.00308528,0.01395629,0.26512308,0.27460367,0.00893265,0.0022937,0.26512308,0.27460367,0.00893265,0.0022937,0.27199646,0.27957049,0.0031,0.0022
+[H]C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.2190944,0.28868263,0.0011601,0.21453111,0.21352323,0.29401741,0.00137163,0.15530687,0.21352323,0.29401741,0.00137163,0.15530687,0.2113123,0.29126045,0.0012,0.1743
+[H]C([H])([H])C1(C([H])([H])[H])OC2([H])C([H])([H])C2([H])O1,0.27000661,0.27537426,0.00278862,0.00687081,0.27794101,0.28359877,0.00145766,0.01331971,0.27794101,0.28359877,0.00145766,0.01331971,0.27715606,0.28209517,0.0007,0.0097
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])=O,0.15754152,0.245749,0.00044052,0.01723975,0.15303683,0.21195309,0.00065356,0.01204793,0.15303683,0.21195309,0.00065356,0.01204793,0.15328144,0.23513688,0.0004,0.0139
+[H]N1C([H])([H])C2([H])C([H])([H])C2([H])C1([H])C#N,0.23180473,0.28322129,0.00943115,0.00189368,0.23064039,0.25826906,0.00407664,0.00294588,0.23064039,0.25826906,0.00407664,0.00294588,0.23186619,0.27472326,0.0066,0.0008
+[H]C#CC1(O[H])C([H])([H])C1([H])O[H],0.23743299,0.2557901,0.00373398,0.00657153,0.21806821,0.23957963,0.00144658,0.00272041,0.21806821,0.23957963,0.00144658,0.00272041,0.21525182,0.23937041,0.0011,0.0141
+[H]c1nnc(F)c([H])n1,0.12198134,0.19162979,0.0056376,0.06654667,0.11470289,0.15706934,0.00531603,4.992e-05,0.11470289,0.15706934,0.00531603,4.992e-05,0.12505795,0.16986641,0.0055,0.0
+[H]C([H])([H])C12C([H])([H])C1([H])C1([H])OC([H])([H])C12[H],0.2507929,0.25912009,0.00716474,0.00792318,0.26842754,0.27488055,0.00502222,0.01630258,0.26842754,0.27488055,0.00502222,0.01630258,0.2613318,0.26404758,0.0102,0.0036
+[H]N1C([H])([H])c2nnoc2C1([H])[H],0.19439879,0.20496644,0.08791748,0.00481431,0.17432361,0.19770058,0.00978694,0.06930686,0.17432361,0.19770058,0.00978694,0.06930686,0.1904791,0.20107393,0.0837,0.0062
+[H]Oc1c([H])c(N([H])[H])nn1[H],0.22110078,0.22840816,0.00013171,0.00913141,0.22386758,0.23859597,0.00033547,0.03121179,0.22386758,0.23859597,0.00033547,0.03121179,0.2181293,0.22634644,0.0004,0.0091
+[H]C([H])([H])C12C3([H])OC1([H])C2([H])OC3([H])[H],0.22762729,0.24511074,0.00466348,0.02161899,0.24348006,0.26155757,0.00354622,0.01365595,0.24348006,0.26155757,0.00354622,0.01365595,0.23842962,0.25797291,0.0031,0.0162
+[H]C([H])([H])C1([H])C(=O)C2([H])N(C2([H])[H])C1([H])[H],0.16040454,0.20837931,0.0011489,0.06150066,0.15650057,0.19774981,0.00100545,0.04365944,0.15650057,0.19774981,0.00100545,0.04365944,0.15861009,0.21436984,0.0005,0.0543
+[H]c1oc(=O)n2c1C([H])([H])C2([H])[H],0.22213499,0.22812577,0.08231243,0.03253923,0.22256182,0.24279827,0.0994128,0.01210295,0.22256182,0.24279827,0.0994128,0.01210295,0.22118316,0.23092909,0.1058,0.0128
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.26989488,0.28017298,0.2913024,0.03077624,0.25844774,0.28106415,0.28192168,0.01538349,0.25844774,0.28106415,0.28192168,0.01538349,0.25333515,0.27024351,0.2872,0.0118
+[H]n1nc(C([H])([H])[H])c(C([H])([H])[H])c1C([H])([H])[H],0.23128957,0.24958105,0.06585811,0.00215061,0.23907215,0.25485053,0.09212807,0.01436125,0.23907215,0.25485053,0.09212807,0.01436125,0.23630919,0.24513637,0.1312,0.0021
+[H]c1nc2n(n1)C([H])([H])C([H])([H])C2([H])[H],0.24694519,0.25429703,0.00408579,0.03841656,0.23851501,0.25777636,0.0038106,0.10103611,0.23851501,0.25777636,0.0038106,0.10103611,0.24835562,0.25532329,0.0039,0.1062
+[H]c1onnc1N(C([H])([H])[H])C([H])([H])[H],0.16841093,0.22172703,0.04417996,0.00899295,0.16578549,0.20783493,0.03367736,0.00864775,0.16578549,0.20783493,0.03367736,0.00864775,0.1730048,0.20929843,0.047,0.0072
+[H]OC([H])([H])c1onnc1C([H])([H])[H],0.21287644,0.21792281,0.10677648,0.01461708,0.20302911,0.21411828,0.00961468,0.12350266,0.20302911,0.21411828,0.00961468,0.12350266,0.2059028,0.21060303,0.0207,0.1177
+[H]OC([H])([H])C([H])([H])C([H])(C#N)C([H])([H])O[H],0.27143935,0.28401693,0.00103763,0.00245248,0.27449633,0.27555204,0.00797878,0.00250871,0.27449633,0.27555204,0.00797878,0.00250871,0.2680165,0.27893473,0.0004,0.0012
+[H]N([H])C1=NC([H])(C([H])([H])[H])C(=O)N1[H],0.19711177,0.22511531,0.00213633,0.07874359,0.19218709,0.21895738,0.00248856,0.0502567,0.19218709,0.21895738,0.00248856,0.0502567,0.19562401,0.22587238,0.0019,0.0685
+[H]c1nnn(C([H])([H])C([H])([H])[H])c1C([H])([H])[H],0.22191406,0.235848,0.00828161,0.08646724,0.20910106,0.24171819,0.00874107,0.12221329,0.20910106,0.24171819,0.00874107,0.12221329,0.21497253,0.2367906,0.0088,0.1326
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.15956882,0.27344734,1.748e-05,0.03912404,0.15364363,0.25646662,1.976e-05,0.00914852,0.15364363,0.25646662,1.976e-05,0.00914852,0.15488738,0.27067716,0.0,0.0542
+[H]C#CC([H])([H])C1(C([H])=O)N([H])C1([H])[H],0.16330105,0.21643841,0.0002671,0.07964636,0.15948995,0.19525677,0.00032443,0.04794427,0.15948995,0.19525677,0.00032443,0.04794427,0.15968684,0.21274919,0.0003,0.0601
+[H]C1=C([H])C([H])([H])C(=O)C1=O,0.09373532,0.15953856,1.02e-06,0.00014759,0.08603255,0.15384658,1.094e-05,5.902e-05,0.08603255,0.15384658,1.094e-05,5.902e-05,0.09300519,0.15866154,0.0,0.0001
+[H]N=C([H])N([H])c1nnn([H])c1[H],0.20868461,0.22270881,0.05949951,0.32164315,0.20606105,0.21963191,0.03043104,0.01076041,0.20606105,0.21963191,0.03043104,0.01076041,0.21187824,0.22047023,0.04,0.294
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])OC2([H])C1([H])[H],0.276073,0.28781169,0.03821453,0.0362849,0.28998815,0.29962726,0.02727721,0.00073527,0.28998815,0.29962726,0.02727721,0.00073527,0.28617435,0.30330688,0.0288,0.0127
+[H]c1oc(=O)c([H])c([H])c1F,0.16067006,0.17462165,0.12966015,1.934e-05,0.1603485,0.16833814,0.12284879,2.273e-05,0.1603485,0.16833814,0.12284879,2.273e-05,0.16022706,0.18282789,0.1284,0.0
+[H]N1C2([H])C1([H])C1(C([H])([H])C1([H])[H])C2([H])C([H])([H])[H],0.23862274,0.2752478,0.00411227,0.04058508,0.24951221,0.28407112,0.00250445,0.00585788,0.24951221,0.28407112,0.00250445,0.00585788,0.23998412,0.28066562,0.0031,0.0334
+[H]C([H])([H])C#CC1([H])C([H])([H])OC([H])([H])C1([H])[H],0.26443706,0.26961033,0.00445941,0.00316828,0.24257861,0.25184876,9.164e-05,0.00204423,0.24257861,0.25184876,9.164e-05,0.00204423,0.24042511,0.24863491,0.0001,0.0009
+[H]c1c(C([H])([H])[H])c(OC([H])([H])[H])nn1[H],0.22202682,0.23765708,0.08503286,0.00208468,0.22974117,0.25187152,0.09502944,0.00128981,0.22974117,0.25187152,0.09502944,0.00128981,0.2285661,0.24070073,0.1082,0.002
+[H]C(=O)C([H])([H])OC([H])=NC([H])([H])C([H])([H])[H],0.16195899,0.22214644,4.703e-05,0.00140252,0.15675299,0.20417434,3.229e-05,0.0026058,0.15675299,0.20417434,3.229e-05,0.0026058,0.156644,0.21343641,0.0001,0.001
+[H]C1=C([H])C([H])([H])C([H])(C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.27622735,0.28007748,0.22030835,0.00531215,0.26476002,0.2768715,0.21771805,0.01130035,0.26476002,0.2768715,0.21771805,0.01130035,0.25814196,0.27035376,0.2166,0.0042
+[H]c1nc(C([H])([H])C#N)n([H])c1[H],0.24232809,0.26434444,0.15534895,0.07404701,0.23563356,0.23846853,0.00045166,0.11784045,0.23563356,0.23846853,0.00045166,0.11784045,0.23891104,0.24996524,0.2163,0.002
+[H]C1=NC2([H])C([H])([H])C2([H])C([H])([H])O1,0.22046448,0.25128976,0.01693942,0.09055465,0.20996808,0.24844975,0.0130866,0.09830809,0.20996808,0.24844975,0.0130866,0.09830809,0.21295132,0.24688197,0.0147,0.0981
+[H]C([H])([H])OC(=O)C([H])([H])N1C([H])([H])C1([H])[H],0.22349462,0.25088371,0.00137045,0.0306476,0.21537197,0.22436173,0.00517511,0.00497921,0.21537197,0.22436173,0.00517511,0.00497921,0.21813665,0.24280647,0.0012,0.0123
+[H]C1=C([H])C([H])(C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.27205909,0.28049275,0.32876762,0.00935152,0.25934348,0.27217337,0.29188099,0.01891676,0.25934348,0.27217337,0.29188099,0.01891676,0.25549601,0.27167306,0.3101,0.0063
+[H]c1oc(C#N)nc1N([H])[H],0.17076201,0.22739257,0.16706431,0.00240921,0.16309754,0.20934577,0.13913778,3.798e-05,0.16309754,0.20934577,0.13913778,3.798e-05,0.17034415,0.21998514,0.1773,0.0029
+[H]C([H])([H])OC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26549651,0.2897113,0.00081087,0.01868668,0.27787896,0.30216177,0.00232596,0.01022944,0.27787896,0.30216177,0.00232596,0.01022944,0.27747578,0.29832735,0.0024,0.0135
+[H]C([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.25958677,0.28457019,0.01672361,0.01455343,0.27236365,0.29260075,0.01461217,0.01512219,0.27236365,0.29260075,0.01461217,0.01512219,0.26995687,0.29251728,0.0158,0.0126
+[H]OC1([H])C([H])(OC([H])([H])[H])C2([H])OC12[H],0.25726742,0.27039361,0.00842425,0.01491867,0.26864044,0.27374215,0.01425531,0.01213845,0.26864044,0.27374215,0.01425531,0.01213845,0.26193082,0.27645048,0.009,0.0159
+[H]c1nc([H])c(=O)n([H])c1F,0.15361965,0.15958311,0.00064679,0.15202644,0.1465751,0.16552292,0.00049144,0.13592627,0.1465751,0.16552292,0.00049144,0.13592627,0.15501233,0.16269661,0.001,0.1468
+[H]c1nonc1C1([H])N([H])C1([H])[H],0.22625182,0.22928395,0.00087959,0.08067359,0.20858515,0.21612179,0.01415439,0.00165912,0.20858515,0.21612179,0.01415439,0.00165912,0.21987856,0.23221899,0.0002,0.0863
+[H]c1nc2onnc2n1[H],0.19072501,0.21329805,0.17892585,0.00100635,0.19282317,0.19812061,0.18554642,0.00185502,0.19282317,0.19812061,0.18554642,0.00185502,0.18751343,0.20631806,0.204,0.0038
+[H]c1nnn(C([H])([H])C#N)c1[H],0.21949176,0.23764071,0.00492076,0.07620601,0.20667284,0.24269976,0.00574776,0.06151277,0.20667284,0.24269976,0.00574776,0.06151277,0.21290354,0.23941083,0.006,0.1082
+[H]C1([H])C([H])(C#N)C([H])([H])C1([H])C#N,0.29811387,0.30768039,1.464e-05,0.00176845,0.27080991,0.27972275,5.7e-07,0.00038563,0.27080991,0.27972275,5.7e-07,0.00038563,0.26959673,0.27595068,0.0,0.0002
+[H]c1nnoc(=O)c1C([H])([H])[H],0.13957509,0.1690443,0.0020163,0.00107278,0.12983846,0.16000008,0.00209622,0.0011242,0.12983846,0.16000008,0.00209622,0.0011242,0.14208759,0.17124083,0.0032,0.0004
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])C1=O,0.15497258,0.23892499,0.00010819,0.00683321,0.14927965,0.22339699,0.00015725,0.0041374,0.14927965,0.22339699,0.00015725,0.0041374,0.15246928,0.24066766,0.0001,0.0045
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])OC1([H])[H],0.24494096,0.27218974,0.00355202,0.05703989,0.23242347,0.26216227,0.00574738,0.27649155,0.23242347,0.26216227,0.00574738,0.27649155,0.24856876,0.25783694,0.0116,0.2835
+[H]C#CC1(C([H])([H])O[H])C([H])([H])C1([H])C([H])([H])[H],0.25416688,0.27050264,0.00187765,0.04197015,0.23394325,0.24990373,0.00141703,0.02183478,0.23394325,0.24990373,0.00141703,0.02183478,0.2289483,0.24435729,0.001,0.0227
+[H]c1nc(N2C([H])([H])C2([H])[H])no1,0.22018811,0.23457592,0.05017386,0.00621204,0.21124149,0.22642763,0.04151391,0.00616371,0.21124149,0.22642763,0.04151391,0.00616371,0.22402021,0.23308995,0.0555,0.0057
+[H]C#CC12C([H])([H])C(=O)C1([H])C2([H])[H],0.17114673,0.23204112,0.00040565,0.12699474,0.16485065,0.20903096,0.0003698,0.08002434,0.16485065,0.20903096,0.0003698,0.08002434,0.16677946,0.21662992,0.0002,0.0728
+[H]C1([H])OC2(C1([H])[H])C([H])([H])C2([H])[H],0.25122027,0.262171,0.00103602,0.00813272,0.25780421,0.27816439,0.00029773,1.81e-06,0.25780421,0.27816439,0.00029773,1.81e-06,0.25643679,0.27156649,0.0005,0.0158
+[H]N=C1OC([H])(C([H])([H])[H])C1([H])N([H])C([H])([H])[H],0.22593794,0.25080164,0.0051287,0.0048226,0.21734873,0.24711819,0.00669049,0.00253821,0.21734873,0.24711819,0.00669049,0.00253821,0.22316395,0.24447856,0.0043,0.0031
+[H]OC([H])([H])C1([H])C2([H])C([H])([H])C3([H])C1([H])C23[H],0.2577769,0.27966596,0.00143031,0.0171633,0.26981918,0.29207503,0.00079621,0.00652715,0.26981918,0.29207503,0.00079621,0.00652715,0.25802804,0.28556063,0.0008,0.0106
+[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]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H],0.16839157,0.2448852,3.21e-05,0.00235468,0.16439468,0.20142091,3.246e-05,0.00151567,0.16439468,0.20142091,3.246e-05,0.00151567,0.16585706,0.2343872,0.0,0.0021
+[H]OC1(C2([H])N([H])C2([H])[H])C([H])([H])C1([H])[H],0.25112846,0.27614179,0.00621093,0.02909971,0.25437189,0.27947026,0.00502238,0.01139993,0.25437189,0.27947026,0.00502238,0.01139993,0.24749568,0.27698334,0.0053,0.0157
+[H]C1([H])OC2([H])C3([H])OC2([H])C1([H])C3([H])[H],0.2620774,0.26539498,0.00109899,0.00551775,0.28197159,0.28349767,0.00063688,0.0108829,0.28197159,0.28349767,0.00063688,0.0108829,0.27455054,0.27491068,0.0022,0.0049
+[H]OC([H])(C([H])([H])[H])C([H])(O[H])C1([H])C([H])([H])C1([H])[H],0.257399,0.26687099,0.01793368,0.00277627,0.26506577,0.27685684,0.00444921,0.00071589,0.26506577,0.27685684,0.00444921,0.00071589,0.25934734,0.26866697,0.0118,0.0021
+[H]N1C([H])([H])C12C([H])([H])C([H])(OC([H])([H])[H])C2([H])[H],0.25469367,0.27044101,0.00986037,0.02455652,0.26771463,0.27637607,0.00441943,0.02725068,0.26771463,0.27637607,0.00441943,0.02725068,0.25500724,0.27738023,0.0086,0.0242
+[H]OC1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.2619188,0.2764938,0.01190947,0.04272634,0.259332,0.28858567,0.00828154,0.01452854,0.259332,0.28858567,0.00828154,0.01452854,0.26338242,0.27709359,0.0046,0.0233
+[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]OC([H])([H])C12OC1([H])C([H])=C([H])C2([H])[H],0.22122268,0.24741207,0.00998472,0.09771283,0.21667841,0.2352704,0.00529927,0.06651784,0.21667841,0.2352704,0.00529927,0.06651784,0.23107976,0.23690085,0.0316,0.0879
+[H]C1=C([H])C2([H])OC3([H])C1([H])OC23[H],0.19032885,0.24905734,0.00902949,0.10938837,0.18947049,0.202585,0.00440164,0.01522365,0.18947049,0.202585,0.00440164,0.01522365,0.19919237,0.21395457,0.0034,0.0162
+[H]OC([H])(C([H])([H])[H])C([H])([H])N(C([H])=O)C([H])([H])[H],0.21446557,0.24267811,0.0011047,0.16534191,0.21209227,0.24718822,0.00122298,0.10558861,0.21209227,0.24718822,0.00122298,0.10558861,0.21021349,0.24563984,0.0011,0.1235
+[H]C1([H])OC23C([H])([H])OC2([H])C([H])([H])C13[H],0.2397105,0.24824382,0.00125976,0.00432591,0.25719652,0.26299593,0.00395485,0.00029962,0.25719652,0.26299593,0.00395485,0.00029962,0.24933682,0.25817871,0.0013,0.0022
+[H]N1C([H])([H])C1(C#N)C1([H])C([H])([H])C1([H])[H],0.26259352,0.28174629,0.02706732,0.10523493,0.24814737,0.26259619,0.02093252,0.06466014,0.24814737,0.26259619,0.02093252,0.06466014,0.25244214,0.26909694,0.0207,0.0606
+[H]C12OC3([H])C1([H])OC23[H],0.2268922,0.22689226,-3.6e-07,-3.8e-07,0.24635269,0.24641684,0.00216555,0.00214004,0.24635269,0.24641684,0.00216555,0.00214004,0.24009804,0.24010172,0.0,0.0
+[H]C1=C([H])C2(C([H])([H])[H])OC3([H])C1([H])C32[H],0.19081699,0.22586825,0.03886726,0.05445201,0.19504877,0.22119046,0.02915933,0.05222074,0.19504877,0.22119046,0.02915933,0.05222074,0.20194489,0.22021298,0.0388,0.0554
+[H]N1C2([H])C(=O)C3([H])C([H])([H])C3([H])C12[H],0.15245238,0.22194572,0.00035668,0.00269501,0.14591437,0.20809925,0.00036402,0.00301151,0.14591437,0.20809925,0.00036402,0.00301151,0.15027534,0.21870259,0.0003,0.0017
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])OC([H])([H])C1([H])[H],0.24286123,0.26894205,0.00982352,0.00570514,0.2327606,0.26758754,0.0108194,0.25128274,0.2327606,0.26758754,0.0108194,0.25128274,0.24925597,0.26338609,0.0168,0.3016
+[H]OC([H])(c1nc([H])no1)C([H])([H])[H],0.22984712,0.26414687,0.00612566,0.12870401,0.22019117,0.23235029,0.0070497,0.00069706,0.22019117,0.23235029,0.0070497,0.00069706,0.2289189,0.25379452,0.0058,0.161
+[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]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]C1=C([H])C2([H])N(C([H])([H])[H])C1([H])C2([H])[H],0.18381455,0.25135039,-2.04e-06,0.09167182,0.17347123,0.24267793,0.00016566,0.08512638,0.17347123,0.24267793,0.00016566,0.08512638,0.18822269,0.23603724,0.0,0.0962
+[H]N=C1OC([H])([H])OC([H])([H])C1=O,0.13552572,0.18895276,0.00018845,0.00476783,0.1298353,0.17142467,0.00017929,0.00334627,0.1298353,0.17142467,0.00017929,0.00334627,0.13329715,0.18147552,0.0001,0.003
+[H]OC([H])([H])C(=O)C([H])([H])N1C([H])([H])C1([H])[H],0.15314714,0.22618621,0.00022471,0.00304021,0.14187561,0.19956928,0.00019609,0.00046598,0.14187561,0.19956928,0.00019609,0.00046598,0.14970205,0.22135956,0.0002,0.0004
+[H]C#CC1(C([H])([H])[H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.24897652,0.26161486,0.02716927,0.04409861,0.23052313,0.24474462,0.01246648,0.07533288,0.23052313,0.24474462,0.01246648,0.07533288,0.22858815,0.24199063,0.0099,0.0407
+[H]c1nc(=NC([H])([H])[H])c([H])c([H])o1,0.18461538,0.22107216,0.00906953,0.52174165,0.16736968,0.1721375,0.0039818,0.00289965,0.16736968,0.1721375,0.0039818,0.00289965,0.17745514,0.18090223,0.0039,0.0034
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.26418976,0.26624823,0.00253752,0.00520622,0.27885177,0.28199385,0.00343885,0.00463141,0.27885177,0.28199385,0.00343885,0.00463141,0.2776044,0.27833204,0.0054,0.0035
+[H]N(C(=O)N([H])C([H])([H])C#N)C([H])([H])[H],0.24442981,0.25791815,0.0006005,0.01243719,0.25133227,0.25601371,0.01450867,0.00225809,0.25133227,0.25601371,0.01450867,0.00225809,0.24191346,0.25523876,0.0014,0.0009
+[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#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]OC([H])([H])C1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.26098532,0.26688166,0.00051037,0.00132044,0.27253993,0.28005884,0.01040684,0.00154307,0.27253993,0.28005884,0.01040684,0.00154307,0.26494059,0.26705735,0.0002,0.0001
+[H]C1([H])OC(=O)C2([H])C([H])([H])C([H])([H])C12[H],0.21307564,0.27986175,0.00073926,0.10066913,0.20758569,0.28176908,0.00106711,0.05271458,0.20758569,0.28176908,0.00106711,0.05271458,0.20865532,0.28656021,0.0007,0.0759
+[H]C1=C(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C1=O,0.19322508,0.25087672,0.07364091,0.3459449,0.1745507,0.18974263,7.83e-06,0.05082618,0.1745507,0.18974263,7.83e-06,0.05082618,0.18767513,0.20144143,0.0001,0.0525
+[H]C([H])([H])C1([H])C2([H])C([H])(C([H])([H])[H])C3([H])C1([H])C23[H],0.27752951,0.28634041,0.01543519,0.00589125,0.29181895,0.30487725,0.00789812,0.02053708,0.29181895,0.30487725,0.00789812,0.02053708,0.28423031,0.28943401,0.0088,0.0073
+[H]C([H])([H])C([H])([H])C12C([H])([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.30908454,0.31454772,0.00514645,0.03775905,0.3199948,0.32255597,0.00298834,0.01956566,0.3199948,0.32255597,0.00298834,0.01956566,0.3116306,0.31414058,0.0044,0.0212
+[H]C1([H])OC2([H])C([H])([H])C2([H])C([H])([H])C1([H])[H],0.25035383,0.26017256,0.00252076,0.00958038,0.256397,0.26874294,0.00081519,0.00941961,0.256397,0.26874294,0.00081519,0.00941961,0.25656174,0.26759389,0.0005,0.009
+[H]OC([H])([H])C([H])([H])n1nc([H])c([H])n1,0.23342608,0.24277955,0.14994694,0.00011878,0.23303891,0.24246483,0.00011316,0.18359457,0.23303891,0.24246483,0.00011316,0.18359457,0.23626876,0.23727569,0.0002,0.196
+[H]C([H])([H])Oc1nc(C([H])([H])[H])no1,0.25001656,0.25192207,0.00426068,0.1978794,0.23867823,0.25315236,0.00297971,0.16493516,0.23867823,0.25315236,0.00297971,0.16493516,0.24703999,0.25032905,0.0031,0.1527
+[H]c1oc(C2([H])OC2([H])[H])c([H])c1[H],0.22779682,0.24484409,0.32195863,0.0098132,0.21915768,0.2376721,0.30228863,0.01723667,0.21915768,0.2376721,0.30228863,0.01723667,0.21474468,0.25121104,0.2894,0.0002
+[H]C#CC([H])(N([H])C([H])=O)C([H])([H])O[H],0.21662841,0.26531625,0.0005286,0.20991144,0.2119309,0.247492,0.00099024,0.0069226,0.2119309,0.247492,0.00099024,0.0069226,0.21134905,0.24257862,0.0007,0.0009
+[H]N=C1OC2([H])C1([H])C2([H])C([H])([H])[H],0.24608662,0.25188136,0.01470982,0.04429602,0.23966005,0.25233825,0.00803224,0.02202818,0.23966005,0.25233825,0.00803224,0.02202818,0.24262272,0.25529389,0.0073,0.0285
+[H]C(=O)C#CC([H])([H])C([H])([H])C([H])=O,0.14824877,0.16124595,0.00021956,0.00024813,0.13876188,0.15532371,0.00016808,0.00043738,0.13876188,0.15532371,0.00016808,0.00043738,0.14377071,0.15570689,0.0003,0.0002
+[H]C1=C(C([H])([H])[H])C(=O)C(=O)N1[H],0.10196128,0.12945475,7.616e-05,0.05795008,0.09586301,0.12612344,0.00013909,0.04917177,0.09586301,0.12612344,0.00013909,0.04917177,0.10255634,0.12729966,0.0001,0.0518
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1([H])OC([H])([H])C1([H])[H],0.2621029,0.28350061,0.00043546,0.03181814,0.27730586,0.29515502,0.00167682,0.0245944,0.27730586,0.29515502,0.00167682,0.0245944,0.26877722,0.28780234,0.0005,0.0245
+[H]C#CC([H])(C#CC#N)O[H],0.21662777,0.22735454,0.00074552,0.00590811,0.18440518,0.19500166,0.00110109,0.00390636,0.18440518,0.19500166,0.00110109,0.00390636,0.18371355,0.19417976,0.0005,0.0021
+[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]N1C(=O)C2([H])C([H])([H])C([H])([H])C1([H])C2([H])[H],0.20849357,0.24994665,0.00410253,0.03021143,0.2057139,0.26352354,0.00314325,0.01526996,0.2057139,0.26352354,0.00314325,0.01526996,0.20577417,0.25694026,0.0026,0.028
+[H]Oc1nc(OC([H])([H])[H])oc1[H],0.24036382,0.24676992,8.067e-05,5.08e-06,0.22452356,0.24992502,0.13861406,4.4e-07,0.22452356,0.24992502,0.13861406,4.4e-07,0.22292876,0.23838185,0.1481,0.0
+[H]C(=O)N(C([H])([H])C([H])=O)C([H])([H])C([H])([H])[H],0.16033792,0.21424882,0.00049078,0.00084783,0.15299988,0.20413863,0.00041842,0.0012862,0.15299988,0.20413863,0.00041842,0.0012862,0.15457869,0.209699,0.0003,0.0009
+[H]C([H])([H])C(=O)C1([H])N(C([H])([H])[H])C([H])([H])C1([H])[H],0.16347844,0.21617707,0.00024015,0.01013096,0.15617685,0.19386758,0.0002581,0.00218957,0.15617685,0.19386758,0.0002581,0.00218957,0.16008006,0.21427797,0.0001,0.0041
+[H]C(=O)c1nc(N([H])[H])no1,0.14203129,0.16783378,0.00026409,0.07880093,0.12969126,0.15221018,0.00011897,0.04568633,0.12969126,0.15221018,0.00011897,0.04568633,0.13444741,0.17091009,0.0002,0.0616
+[H]N([H])C1([H])C([H])(C#N)OC([H])([H])C1([H])[H],0.24894752,0.26347054,0.01475089,0.00163172,0.23312248,0.24318819,0.00054733,0.00583124,0.23312248,0.24318819,0.00054733,0.00583124,0.24495998,0.25816769,0.0084,0.0022
+[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])C([H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.32158692,0.33196558,0.07479346,0.07301474,0.32509382,0.33015891,0.0517528,0.02930824,0.32509382,0.33015891,0.0517528,0.02930824,0.32080324,0.32707267,0.0606,0.0476
+[H]C#CC1(O[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.2570791,0.26840012,0.00405431,0.00782387,0.23767333,0.2514964,0.00150595,0.00520272,0.23767333,0.2514964,0.00150595,0.00520272,0.23253136,0.24496365,0.0008,0.0047
+[H]N=C1OC([H])([H])C12N(C([H])([H])[H])C2([H])[H],0.24091053,0.25238093,0.02935974,0.03685756,0.22583824,0.24022195,0.02953554,0.01609797,0.22583824,0.24022195,0.02953554,0.01609797,0.23519568,0.24755816,0.0202,0.0401
+[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]c1nc(C#N)n([H])c1[H],0.21209461,0.22599085,0.30507525,0.00226168,0.20974359,0.21047863,0.33106886,0.00259396,0.20974359,0.21047863,0.33106886,0.00259396,0.20650916,0.22005129,0.3439,0.0024
+[H]c1c(N([H])[H])nn(C([H])([H])[H])c1C([H])([H])[H],0.21260738,0.22267891,0.09715403,0.02009063,0.21218084,0.23745809,0.10479738,0.02228149,0.21218084,0.23745809,0.10479738,0.02228149,0.21668505,0.22163151,0.1132,0.0238
+[H]C12C([H])([H])[N+]([H])(C1([H])[H])C2([H])C(=O)[O-],0.18061639,0.19207828,0.00200616,0.07657361,0.18079585,0.1935823,0.00209389,0.04382443,0.18079585,0.1935823,0.00209389,0.04382443,0.19489637,0.21012162,0.0047,0.032
+[H]C([H])([H])C(=O)C1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.15705773,0.20712749,0.00619327,0.08017203,0.15138723,0.19429396,0.00788958,0.05041935,0.15138723,0.19429396,0.00788958,0.05041935,0.15564442,0.20823638,0.0039,0.0644
+[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]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]C([H])([H])C1([H])C(=O)OC([H])([H])C1([H])[H],0.21833679,0.28540139,0.00042551,0.01478313,0.21293841,0.29354189,0.00076422,0.0763314,0.21293841,0.29354189,0.00076422,0.0763314,0.21317181,0.29399093,0.0004,0.0455
+[H]OC(C#CC([H])([H])[H])(C([H])=O)C([H])([H])[H],0.16194406,0.24716184,0.0035471,0.00437393,0.15433452,0.20648984,0.00668037,0.00111781,0.15433452,0.20648984,0.00668037,0.00111781,0.15610011,0.21731714,0.004,0.0016
+[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=NC2(C([H])([H])[H])C([H])([H])C2([H])O1,0.23411509,0.24850012,0.01544002,0.05430275,0.22785812,0.24287835,0.00810691,0.06030745,0.22785812,0.24287835,0.00810691,0.06030745,0.23020512,0.24310414,0.0069,0.0673
+[H]Oc1c(C([H])([H])[H])c([H])n(C([H])([H])[H])c1[H],0.20865087,0.21349011,0.00180084,0.10106904,0.21478537,0.21864384,0.00256675,0.1188444,0.21478537,0.21864384,0.00256675,0.1188444,0.20713757,0.2152261,0.0006,0.1274
+[H]c1nonc1C([H])([H])C#N,0.22491542,0.23678566,0.00026107,0.06837259,0.21413075,0.24663028,0.00019318,0.03433416,0.21413075,0.24663028,0.00019318,0.03433416,0.21838654,0.24670925,0.0002,0.0881
+[H]C([H])([H])N1C([H])([H])C12C([H])([H])OC2([H])[H],0.25118135,0.25831674,0.00761382,0.00949113,0.26249224,0.2730063,0.01475174,0.0084342,0.26249224,0.2730063,0.01475174,0.0084342,0.25744372,0.265569,0.0047,0.0098
+[H]C([H])([H])C1([H])N2C3([H])C([H])([H])C([H])(C3([H])[H])C21[H],0.24688502,0.25534264,0.00984469,0.0087772,0.26166051,0.26855725,0.01269903,0.05068705,0.26166051,0.26855725,0.01269903,0.05068705,0.258605,0.26677805,0.0106,0.0124
+[H]C(=O)n1c([H])noc1=O,0.1893193,0.21966501,0.00073669,0.20437174,0.18147117,0.21027751,0.00078794,0.14177254,0.18147117,0.21027751,0.00078794,0.14177254,0.18379073,0.21820279,0.0008,0.1869
+[H]C1=C([H])C2([H])N([H])C2([H])C([H])([H])C1=O,0.13821913,0.19695968,0.00073265,0.05571321,0.13197976,0.17511937,0.00054918,0.02178712,0.13197976,0.17511937,0.00054918,0.02178712,0.1402832,0.19318385,0.0008,0.0664
+[H]C([H])([H])OC1([H])C([H])([H])C1([H])OC([H])([H])[H],0.26362106,0.27895844,0.00011467,0.06234686,0.26942368,0.2897558,0.00077537,0.04326544,0.26942368,0.2897558,0.00077537,0.04326544,0.26691035,0.28251044,0.001,0.0484
+[H]C([H])([H])OC(=NC([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.23220751,0.26672477,0.00217067,0.10596491,0.22209333,0.26820496,0.00152768,0.28600034,0.22209333,0.26820496,0.00152768,0.28600034,0.22510799,0.26757184,0.0011,0.2539
+[H]C([H])([H])C(=O)N1C([H])([H])C2([H])C([H])([H])C12[H],0.20925084,0.24555613,0.00727357,0.22409388,0.20435678,0.25226397,0.00405842,0.22174159,0.20435678,0.25226397,0.00405842,0.22174159,0.20676273,0.25294561,0.0042,0.2328
+[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]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]Oc1c([H])c([H])c(C([H])([H])[H])n1C([H])([H])[H],0.19764737,0.22116796,0.00057802,3.014e-05,0.20383746,0.22274853,0.00067305,0.00085674,0.20383746,0.22274853,0.00067305,0.00085674,0.19070695,0.21473366,0.0008,0.0001
+[H]c1c([H])c([H])c([H])c([H])c1[H],0.19458566,0.24157901,0.0,7e-08,0.20572919,0.2334684,2e-08,1.32e-06,0.20572919,0.2334684,2e-08,1.32e-06,0.20227196,0.22756652,0.0,0.0
+[H]OC12C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C12[H],0.25535612,0.27136287,0.00746256,0.00028564,0.26824132,0.27607565,0.00274348,0.00421976,0.26824132,0.27607565,0.00274348,0.00421976,0.25470222,0.27249992,0.0057,0.0003
+[H]c1onc(C([H])([H])C([H])([H])[H])c1N([H])[H],0.20609868,0.21733331,0.09089822,0.00786571,0.20339574,0.22397303,0.08371961,0.0141787,0.20339574,0.22397303,0.08371961,0.0141787,0.20549855,0.21196643,0.0976,0.0066
+[H]C1=C([H])C23OC1([H])C2([H])N([H])C3([H])[H],0.16820067,0.19996057,0.00846804,0.01445586,0.16716178,0.19781832,0.00412476,0.01624254,0.16716178,0.19781832,0.00412476,0.01624254,0.18368783,0.20569332,0.0052,0.0336
+[H]C#CC([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.25827898,0.26978373,0.01142933,0.0002956,0.24757997,0.25713898,0.00031319,0.00986,0.24757997,0.25713898,0.00031319,0.00986,0.241116,0.25067082,0.0001,0.0038
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])N2C([H])([H])C21[H],0.25788703,0.26499688,0.0264668,0.00678345,0.26618663,0.27959327,0.02123058,0.00094583,0.26618663,0.27959327,0.02123058,0.00094583,0.26412475,0.26510596,0.0001,0.0265
+[H]C(=O)C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.15548299,0.27946462,0.00036244,0.09752516,0.15080048,0.254681,0.0002057,0.02239897,0.15080048,0.254681,0.0002057,0.02239897,0.15140355,0.26706102,0.0002,0.0546
+[H]C1([H])OC2([H])C([H])([H])C3([H])OC12C3([H])[H],0.24400319,0.2544664,0.0002473,0.0072506,0.26125497,0.26849176,0.0018939,0.00338635,0.26125497,0.26849176,0.0018939,0.00338635,0.25838083,0.26505818,0.0,0.0031
+[H]C([H])([H])C12OC1([H])C1([H])C([H])([H])OC12[H],0.24020986,0.26283456,0.00654354,0.01211177,0.25447374,0.27813756,0.0054079,0.02097102,0.25447374,0.27813756,0.0054079,0.02097102,0.25167775,0.27276452,0.0041,0.0168
+[H]C([H])([H])OC12C3([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.25689646,0.26879887,0.0040983,0.00762327,0.27028007,0.2894735,0.00370526,0.00798387,0.27028007,0.2894735,0.00370526,0.00798387,0.26385648,0.27759338,0.0034,0.0066
+[H]Oc1c(C#N)c([H])c([H])n1[H],0.21951099,0.23659914,0.00015974,0.00141346,0.20594773,0.21454443,5.4e-06,0.11618051,0.20594773,0.21454443,5.4e-06,0.11618051,0.20842012,0.21561932,0.0,0.1429
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C#N,0.31529375,0.32740474,6.368e-05,0.01827665,0.28587867,0.29980304,0.00010145,0.01391055,0.28587867,0.29980304,0.00010145,0.01391055,0.28147778,0.29354259,0.0,0.0081
+[H]C([H])([H])C([H])([H])C1([H])C(=O)C2([H])C([H])([H])C12[H],0.16733192,0.24875728,0.00017273,0.06634066,0.16230014,0.23959333,0.0001944,0.03843215,0.16230014,0.23959333,0.0001944,0.03843215,0.16335443,0.24421397,0.0002,0.0514
+[H]Oc1nc(C([H])([H])O[H])c([H])n1[H],0.22625113,0.25527885,0.00029617,0.15709515,0.23400116,0.24695155,0.00018682,0.00169109,0.23400116,0.24695155,0.00018682,0.00169109,0.220812,0.24291304,0.0002,0.0
+[H]N=c1c([H])c([H])oc(=O)n1[H],0.21381235,0.22252329,0.00382293,0.2457627,0.19921496,0.21385395,0.00346385,0.16298721,0.19921496,0.21385395,0.00346385,0.16298721,0.21172756,0.21549804,0.0032,0.2523
+[H]OC([H])(C([H])=O)C([H])([H])C([H])([H])C#N,0.17076795,0.24510258,0.00026145,0.04550051,0.16621377,0.21036332,0.00029872,0.03006896,0.16621377,0.21036332,0.00029872,0.03006896,0.16601875,0.23413363,0.0002,0.0389
+[H]C1([H])OC([H])([H])C2([H])OC([H])([H])C2([H])O1,0.27090017,0.27814841,0.00284636,0.03205169,0.28285533,0.28991223,0.00147319,0.03419199,0.28285533,0.28991223,0.00147319,0.03419199,0.27826222,0.28970228,0.0023,0.02
+[H]C1([H])C(=O)OC([H])(C([H])([H])[H])C1=O,0.15687248,0.21384741,0.00015007,0.00039572,0.15255334,0.2055117,0.00018557,0.00065686,0.15255334,0.2055117,0.00018557,0.00065686,0.15501233,0.20966225,0.0001,0.0003
+[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]C([H])([H])C1(C2([H])OC2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.28788698,0.29355836,0.04384301,0.01129404,0.30633679,0.30689142,0.01540329,0.01291021,0.30633679,0.30689142,0.01540329,0.01291021,0.29731307,0.30841136,0.0114,0.0362
+[H]C([H])([H])C12C([H])([H])N3C([H])([H])C1(C([H])([H])[H])C32[H],0.23458961,0.24562249,0.02362734,0.00347493,0.25234957,0.26350533,0.01327835,0.0046188,0.25234957,0.26350533,0.01327835,0.0046188,0.24568026,0.25715708,0.0155,0.0063
+[H]C([H])([H])C#CC([H])(C#N)OC([H])([H])[H],0.25270066,0.26562553,0.0008114,0.01126948,0.222606,0.23964903,0.00027581,0.03041205,0.222606,0.23964903,0.00027581,0.03041205,0.22519987,0.24137692,0.0002,0.019
+[H]N=C(N([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.20280432,0.22950557,0.00034904,0.00295237,0.19697675,0.21751205,0.00035677,0.00186058,0.19697675,0.21751205,0.00035677,0.00186058,0.19993103,0.22429583,0.0004,0.0019
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16053541,0.25400775,0.00015323,0.02300356,0.15696199,0.26457738,0.00014192,0.01665556,0.15696199,0.26457738,0.00014192,0.01665556,0.15824627,0.26460249,0.0001,0.0194
+[H]OC([H])([H])C1([H])C([H])([H])C1(OC([H])([H])[H])C([H])([H])[H],0.26256419,0.27504783,0.0020418,0.00151905,0.27394059,0.28428483,0.00619899,0.00146658,0.27394059,0.28428483,0.00619899,0.00146658,0.25979568,0.28079792,0.0017,0.0008
+[H]C#Cc1oc([H])c([H])c1N([H])[H],0.19065113,0.19824478,0.29018989,0.00098174,0.17814983,0.18040884,0.0127323,0.27068485,0.17814983,0.18040884,0.0127323,0.27068485,0.17929628,0.18022604,0.2219,0.0897
+[H]c1nc(C([H])([H])[H])c([H])nc1F,0.18012998,0.24993448,0.10141981,0.19185878,0.15619661,0.19169727,0.00463048,0.11359606,0.15619661,0.19169727,0.00463048,0.11359606,0.16272969,0.18701364,0.0045,0.1254
+[H]N=C([H])OC([H])([H])C(=O)C#N,0.15419088,0.21878528,0.00036125,0.00120609,0.13998411,0.1650417,0.00032715,0.00048037,0.13998411,0.1650417,0.00032715,0.00048037,0.14783151,0.20086079,0.0003,0.0009
+[H]N([H])C(=O)OC([H])([H])C#CC([H])([H])[H],0.25652555,0.26587219,2.17e-06,0.00058264,0.23093033,0.25109091,2.21e-06,0.01570677,0.23093033,0.25109091,2.21e-06,0.01570677,0.22805161,0.24743321,0.0,0.0121
+[H]C(=O)c1nc([H])nc([H])c1[H],0.13265378,0.15054835,0.00019384,0.00270465,0.12140428,0.14138329,0.00030113,0.00247801,0.12140428,0.14138329,0.00030113,0.00247801,0.13034251,0.15364525,0.0,0.003
+[H]C#CC1([H])C([H])([H])OC(=N[H])C1([H])[H],0.24898195,0.26905638,0.00846031,6.067e-05,0.23944304,0.24759743,0.00821022,0.00037352,0.23944304,0.24759743,0.00821022,0.00037352,0.24070808,0.2423765,0.0023,0.0042
+[H]N=c1onc(C([H])([H])[H])nc1[H],0.13686144,0.157713,0.00235024,0.05850181,0.12790185,0.15212543,0.00136392,0.05051359,0.12790185,0.15212543,0.00136392,0.05051359,0.13831711,0.15909885,0.0019,0.0678
+[H]OC([H])([H])C([H])([H])c1c([H])nn([H])c1[H],0.23560839,0.26789688,0.04503257,0.02259944,0.24589936,0.25273388,0.06256125,0.00705923,0.24589936,0.25273388,0.06256125,0.00705923,0.24042144,0.25505869,0.0773,0.0061
+[H]C([H])([H])N1C([H])(C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C([H])([H])[H],0.23623114,0.25669347,0.01094402,0.01248093,0.24154458,0.26521564,0.00422144,0.07154117,0.24154458,0.26521564,0.00422144,0.07154117,0.2439604,0.26312517,0.0062,0.0099
+[H]N=C([H])Oc1onc([H])c1[H],0.22226659,0.232725,0.34520151,0.00592071,0.21511149,0.22098631,0.29674872,0.01513881,0.21511149,0.22098631,0.29674872,0.01513881,0.21664462,0.22413781,0.3047,0.0071
+[H]C(=O)OC(C#N)(C([H])([H])[H])C([H])([H])[H],0.21379367,0.30643575,0.0012226,0.0005806,0.20738618,0.27642391,0.0017325,0.00843306,0.20738618,0.27642391,0.0017325,0.00843306,0.20616004,0.27467916,0.0013,0.0004
+[H]OC1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C#N,0.26032488,0.28871966,0.00130418,0.00113961,0.27052057,0.28596975,0.00085898,0.0004179,0.27052057,0.28596975,0.00085898,0.0004179,0.25877772,0.28228994,0.0007,0.0002
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],0.32974117,0.34735759,0.00293382,3.125e-05,0.33970255,0.3468971,0.0057781,9.405e-05,0.33970255,0.3468971,0.0057781,9.405e-05,0.32534178,0.33402197,0.0031,0.0001
+[H]C1=NC([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])O1,0.22776183,0.25964791,0.00901616,0.105206,0.21886123,0.26383543,0.00801507,0.10533368,0.21886123,0.26383543,0.00801507,0.10533368,0.22019828,0.25912684,0.0069,0.1061
+[H]C([H])([H])C1([H])C2([H])OC1([H])C([H])([H])OC2([H])[H],0.25325727,0.26503557,0.00297698,0.00277276,0.26847258,0.28196889,0.00566699,0.00036653,0.26847258,0.28196889,0.00566699,0.00036653,0.26836195,0.27584779,0.0039,0.0019
+[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(=O)C12OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.16224831,0.21385423,0.0003982,0.14522238,0.15541021,0.20442223,0.00050903,0.09405729,0.15541021,0.20442223,0.00050903,0.09405729,0.15792288,0.21512688,0.0003,0.1391
+[H]N1C([H])([H])C1([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.2603569,0.29346775,0.01637042,0.02890973,0.26186708,0.27431218,0.00861607,0.01181125,0.26186708,0.27431218,0.00861607,0.01181125,0.25813094,0.28174973,0.0127,0.001
+[H]C1=C([H])C2([H])N([H])C2([H])C([H])([H])C([H])([H])C1([H])[H],0.23168048,0.25701313,0.01194755,0.05684918,0.21769404,0.2505472,0.00509675,0.18522144,0.21769404,0.2505472,0.00509675,0.18522144,0.23188824,0.24710981,0.029,0.1606
+[H]C(=O)C#CC([H])([H])C([H])([H])C([H])([H])[H],0.14896727,0.20478857,0.00023445,8.821e-05,0.13965248,0.17436096,0.0001838,2.405e-05,0.13965248,0.17436096,0.0001838,2.405e-05,0.14472987,0.17604764,0.0003,0.0001
+[H]N=C1N([H])C2([H])C([H])([H])OC12[H],0.2188958,0.23869144,0.03601678,0.05684023,0.21682332,0.24536708,0.01593348,0.06669986,0.21682332,0.24536708,0.01593348,0.06669986,0.21896718,0.23950638,0.0206,0.0567
+[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]OC1([H])C([H])(C([H])([H])[H])C([H])([H])C12N([H])C2([H])[H],0.25597873,0.25692683,0.00746703,0.00343544,0.26303106,0.26783694,0.01265363,0.00376681,0.26303106,0.26783694,0.01265363,0.00376681,0.25641842,0.25791779,0.0064,0.0026
+[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])N2C([H])([H])C2([H])C2([H])OC2([H])C1([H])[H],0.25242765,0.26125187,0.02876168,0.02888449,0.25519041,0.27033534,0.02824002,0.01054868,0.25519041,0.27033534,0.02824002,0.01054868,0.2587814,0.26840972,0.0289,0.0159
+[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.28192517,0.29397217,0.0285273,0.00744383,0.29278231,0.30439467,0.01848132,0.00544125,0.29278231,0.30439467,0.01848132,0.00544125,0.28393264,0.2954315,0.0235,0.0084
+[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]C([H])([H])C([H])([H])C1([H])OC1(C#N)C([H])([H])[H],0.27166129,0.29174768,0.00684166,0.04740242,0.25702573,0.26546895,0.00196705,0.02267882,0.25702573,0.26546895,0.00196705,0.02267882,0.2641615,0.27025821,0.0188,0.0036
+[H]N([H])c1c(C([H])([H])[H])oc(=O)n1[H],0.20094674,0.23620295,0.00737292,0.02330195,0.2070265,0.23241436,0.00851145,0.24962169,0.2070265,0.23241436,0.00851145,0.24962169,0.19551009,0.23160895,0.0062,0.2069
+[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]c1nn(C2([H])C([H])([H])C2([H])[H])nc1[H],0.22625564,0.24399556,0.22262301,3.445e-05,0.22957706,0.23444682,0.26715413,6.707e-05,0.22957706,0.23444682,0.26715413,6.707e-05,0.22647874,0.23785266,0.2683,0.0
+[H]C1=C([H])C(=NC([H])([H])[H])N([H])C1=O,0.14906018,0.17970325,0.00017695,0.17695533,0.13809254,0.16027412,0.00032264,7.696e-05,0.13809254,0.16027412,0.00032264,7.696e-05,0.15330716,0.17561768,0.0002,0.0001
+[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]OC([H])([H])C#CC1([H])OC1([H])C([H])([H])[H],0.2496222,0.25323162,0.01554821,0.10870798,0.22477235,0.23257212,0.00177848,0.07657154,0.22477235,0.23257212,0.00177848,0.07657154,0.22252819,0.23151707,0.0004,0.0633
+[H]N1C([H])([H])C12C([H])([H])OC([H])([H])C2([H])C([H])([H])[H],0.25420386,0.27309641,0.00700794,0.02299387,0.26269668,0.28064848,0.0056907,0.02023033,0.26269668,0.28064848,0.0056907,0.02023033,0.25533064,0.28115806,0.006,0.0195
+[H]C#CC1([H])C([H])(C#C[H])C1([H])C([H])([H])[H],0.2458572,0.25479986,0.00041571,0.01221832,0.22474933,0.23299548,0.00032307,0.02402221,0.22474933,0.23299548,0.00032307,0.02402221,0.22270826,0.22975311,0.0002,0.0077
+[H]OC([H])([H])C([H])(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26827153,0.27881495,0.00123967,0.00631331,0.24354159,0.25314525,0.00012437,0.00325527,0.24354159,0.25314525,0.00012437,0.00325527,0.2410572,0.24948015,0.0003,0.0021
+[H]C(=O)C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H],0.1639774,0.17264583,0.00034159,1.792e-05,0.15839306,0.16900917,0.0003461,8.659e-05,0.15839306,0.16900917,0.0003461,8.659e-05,0.15854394,0.1690322,0.0002,0.0
+[H]OC1([H])C([H])([H])C2([H])C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.25615796,0.28275987,0.00567722,0.02277483,0.27010237,0.2896594,0.0061935,0.01156345,0.27010237,0.2896594,0.0061935,0.01156345,0.25659481,0.28244429,0.0043,0.0171
+[H]C(=O)C1([H])N(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.15565781,0.200461,0.00015168,0.00146495,0.14828704,0.17560916,0.00015418,0.00036333,0.14828704,0.17560916,0.00015418,0.00036333,0.15090008,0.19473468,0.0002,0.0008
+[H]c1noc(=NC([H])([H])[H])nc1[H],0.12660006,0.13976749,0.00211813,0.01866211,0.11784588,0.13146851,0.00144819,0.02773265,0.11784588,0.13146851,0.00144819,0.02773265,0.13080187,0.1415584,0.0026,0.035
+[H]C([H])([H])C1([H])OC2(C([H])([H])C2([H])[H])C1([H])[H],0.25604199,0.26160597,0.01133107,0.02006514,0.26203832,0.27651928,0.00270546,0.01378573,0.26203832,0.27651928,0.00270546,0.01378573,0.26383076,0.2721067,0.0048,0.0177
+[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]c1nn([H])c(=O)nc1N([H])[H],0.15492218,0.16797144,0.00210402,0.03866494,0.15068486,0.17024335,0.0017565,0.02436025,0.15068486,0.17024335,0.0017565,0.02436025,0.16262679,0.17607337,0.003,0.0471
+[H]OC1([H])C(=O)C2(C([H])([H])[H])C([H])([H])C12[H],0.16126471,0.24307894,0.00060922,0.10628969,0.15397298,0.23461647,0.00080139,0.0597363,0.15397298,0.23461647,0.00080139,0.0597363,0.15741574,0.2394586,0.0006,0.082
+[H]OC([H])([H])C#CC1([H])C([H])([H])C1([H])C([H])([H])[H],0.25008094,0.25901757,0.02164435,0.11128581,0.22674344,0.23718551,0.00567261,0.03488967,0.22674344,0.23718551,0.00567261,0.03488967,0.22492792,0.23447172,0.0063,0.0466
+[H]OC([H])([H])C([H])([H])C#CC([H])([H])[H],0.27101363,0.28338545,6.774e-05,0.00281714,0.24478927,0.25594392,1.331e-05,0.00065505,0.24478927,0.25594392,1.331e-05,0.00065505,0.24194653,0.25186518,0.0,0.0008
+[H]C1([H])OC2(C#N)C([H])([H])C12[H],0.22595058,0.26273613,0.02503069,0.05174187,0.21394492,0.2477023,0.01296435,0.03825656,0.21394492,0.2477023,0.01296435,0.03825656,0.21889001,0.25362179,0.0163,0.0448
+[H]OC([H])([H])C1([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H],0.26167638,0.26461947,0.00586824,0.00534315,0.25775809,0.2661405,0.2924409,0.01392515,0.25775809,0.2661405,0.2924409,0.01392515,0.25291253,0.25376879,0.0658,0.2376
+[H]C([H])([H])C#CC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.27070659,0.2817108,0.00012709,0.00721343,0.24424682,0.2543056,8.487e-05,0.00307135,0.24424682,0.2543056,8.487e-05,0.00307135,0.24222583,0.25099789,0.0001,0.0015
+[H]C([H])([H])C12N3C4([H])C([H])([H])C1([H])C2([H])C34[H],0.25181531,0.25512265,0.00186265,0.02502892,0.26294338,0.27057871,0.00981142,0.01288779,0.26294338,0.27057871,0.00981142,0.01288779,0.25690718,0.26512066,0.0019,0.0204
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26263658,0.27724323,0.00592615,0.01058123,0.27113388,0.2836564,0.00269363,0.01089719,0.27113388,0.2836564,0.00269363,0.01089719,0.26320234,0.2848624,0.0038,0.009
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26585658,0.2977221,0.00065038,0.00703543,0.27858816,0.30217389,0.00090575,0.00797124,0.27858816,0.30217389,0.00090575,0.00797124,0.26267315,0.29314569,0.0002,0.0054
+[H]C1([H])OC([H])([H])C(=O)C1=O,0.08929916,0.18372964,0.000134,0.00605452,0.08162425,0.16064189,0.00015173,0.01162439,0.08162425,0.16064189,0.00015173,0.01162439,0.08766919,0.16665452,0.0001,0.0
+[H]N(C(C(=O)[O-])=[N+]([H])[H])C([H])([H])[H],0.16433055,0.16593314,4e-08,9.304e-05,0.15461038,0.15575114,0.00036188,0.00011126,0.15461038,0.15575114,0.00036188,0.00011126,0.16825311,0.17265936,0.0001,0.0
+[H]C#CC1(C#C[H])C([H])([H])C1([H])O[H],0.23862534,0.25739958,0.00081605,0.03766198,0.21395337,0.23445289,0.00092748,0.02295323,0.21395337,0.23445289,0.00092748,0.02295323,0.21537677,0.23313772,0.0004,0.0073
+[H]C(=O)C([H])([H])N([H])C([H])([H])C(=O)N([H])[H],0.16033783,0.21672835,8.568e-05,0.00065403,0.15534856,0.18960958,6.573e-05,0.00323312,0.15534856,0.18960958,6.573e-05,0.00323312,0.15520343,0.21192233,0.0001,0.0034
+[H]OC([H])([H])C12C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])[H],0.26224908,0.28421266,0.02278307,0.00823992,0.27575704,0.29141221,0.01932147,0.00356974,0.27575704,0.29141221,0.01932147,0.00356974,0.26395203,0.28455003,0.0176,0.0076
+[H]C([H])([H])C#CC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.27168108,0.28195728,0.00018014,0.00443795,0.2458578,0.25560778,2.155e-05,0.0002357,0.2458578,0.25560778,2.155e-05,0.0002357,0.2440339,0.25253769,0.0,0.0006
+[H]ON=C(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.23010173,0.24966905,0.00221878,0.2082012,0.22157337,0.2509001,0.00195345,0.19736954,0.22157337,0.2509001,0.00195345,0.19736954,0.22628765,0.25028496,0.0016,0.1665
+[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]C1([H])C(=O)C([H])([H])C2([H])N(C1([H])[H])C2([H])[H],0.16308533,0.21079919,6.142e-05,0.00701935,0.15764399,0.1851092,7.193e-05,0.00785039,0.15764399,0.1851092,7.193e-05,0.00785039,0.15999554,0.21191498,0.0001,0.0063
+[H]C([H])([H])OC([H])([H])C([H])([H])C(F)(F)F,0.27905644,0.32342377,0.03515942,0.04662684,0.29292907,0.32294542,0.05907596,4.63e-06,0.29292907,0.32294542,0.05907596,4.63e-06,0.28266479,0.32039532,0.0372,0.0065
+[H]N([H])C([H])([H])C(C#N)(N([H])[H])C([H])([H])[H],0.2492048,0.26124306,0.00802931,0.04905327,0.24227067,0.25368442,0.00232842,0.01219251,0.24227067,0.25368442,0.00232842,0.01219251,0.24519517,0.25546294,0.006,0.0314
+[H]C([H])([H])C1([H])C(=O)C([H])([H])C1([H])C([H])([H])[H],0.16188163,0.26013075,5.792e-05,0.0281034,0.15727372,0.25991846,0.00015347,0.00256414,0.15727372,0.25991846,0.00015347,0.00256414,0.15797065,0.2680165,0.0001,0.0088
+[H]C(=O)C1([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])[H],0.16257611,0.25484025,4.992e-05,0.00458242,0.15669853,0.21943603,2.623e-05,0.0017162,0.15669853,0.21943603,2.623e-05,0.0017162,0.15760316,0.24500408,0.0,0.0024
+[H]C#CC1(C([H])(O[H])C([H])([H])[H])N([H])C1([H])[H],0.25199113,0.26884099,0.00721542,0.03904953,0.23269077,0.24800561,0.00423548,0.02825331,0.23269077,0.24800561,0.00423548,0.02825331,0.22988908,0.24385382,0.0029,0.0148
+[H]Oc1nn(C([H])=O)nc1[H],0.18407267,0.1914052,0.0007284,0.29137441,0.17284995,0.19448358,0.00064916,0.25027301,0.17284995,0.19448358,0.00064916,0.25027301,0.17827465,0.19605765,0.0008,0.283
+[H]OC([H])([H])C1(O[H])C([H])([H])C2([H])N([H])C21[H],0.24345493,0.26720885,0.00599824,0.00586764,0.25331427,0.26722529,0.00165972,0.01361942,0.25331427,0.26722529,0.00165972,0.01361942,0.24354513,0.26466864,0.0047,0.0047
+[H]C(=O)C1([H])C2([H])N([H])C2([H])C1([H])C([H])([H])[H],0.15192849,0.23192693,0.00017597,0.02007451,0.14580629,0.20317289,0.00034231,0.012404,0.14580629,0.20317289,0.00034231,0.012404,0.14804466,0.22546079,0.0002,0.0146
+[H]C([H])([H])C(C#N)(C([H])([H])[H])C1([H])OC1([H])[H],0.29378289,0.29733832,0.02690284,0.02346598,0.28161214,0.28833431,0.00326198,0.01831574,0.28161214,0.28833431,0.00326198,0.01831574,0.28170195,0.29305382,0.0004,0.0041
+[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.20939612,0.24357195,0.00161193,0.20803574,0.20499059,0.2526752,0.001715,0.17491185,0.20499059,0.2526752,0.001715,0.17491185,0.20509064,0.24736338,0.0016,0.1687
+[H]C1=C([H])C2([H])OC1([H])C1([H])C([H])([H])C21[H],0.2103352,0.25313725,0.00409437,0.02205407,0.21043333,0.24486505,0.00627636,0.01766016,0.21043333,0.24486505,0.00627636,0.01766016,0.22033058,0.24744056,0.0204,0.0424
+[H]N([H])c1nc(C#N)no1,0.21972157,0.23145177,0.10484568,0.00217039,0.20836198,0.21573297,0.06948524,0.00160175,0.20836198,0.21573297,0.06948524,0.00160175,0.21464178,0.22540199,0.0857,0.0019
+[H]OC([H])([H])C12C(=O)C([H])([H])C1([H])C2([H])[H],0.17259105,0.24390456,0.00056963,0.06429053,0.1678969,0.22144132,0.00074643,0.00355729,0.1678969,0.22144132,0.00074643,0.00355729,0.1686206,0.23918666,0.0006,0.0458
+[H]C1=C([H])C2([H])OC2([H])C([H])(C([H])([H])[H])C1([H])[H],0.22886383,0.24204739,0.02730656,0.12488987,0.22266066,0.2321417,0.01958664,0.10901753,0.22266066,0.2321417,0.01958664,0.10901753,0.22991113,0.23919033,0.1508,0.0016
+[H]C(=O)C1([H])C([H])=C([H])C2([H])N([H])C12[H],0.15629157,0.2145107,0.00064338,0.01142181,0.14978988,0.19654472,0.000697,0.01228135,0.14978988,0.19654472,0.000697,0.01228135,0.15191436,0.21298439,0.0004,0.0252
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26718254,0.27968508,0.34204778,0.02714218,0.2560395,0.28067714,0.30576901,0.01824984,0.2560395,0.28067714,0.30576901,0.01824984,0.25162998,0.27165836,0.3188,0.0197
+[H]N1C([H])([H])C2([H])OC(=O)C1([H])C2([H])[H],0.2109908,0.23490359,0.00108913,0.00529094,0.20101216,0.23060002,0.00234626,0.0013767,0.20101216,0.23060002,0.00234626,0.0013767,0.20535156,0.23376613,0.0011,0.0036
+[H]C([H])([H])C([H])([H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26616614,0.3006223,0.03510301,0.00173687,0.28048641,0.30376031,0.03573051,0.00210486,0.28048641,0.30376031,0.03573051,0.00210486,0.27411322,0.30676132,0.0344,0.0035
+[H]OC1([H])C([H])([H])C1([H])OC(=O)N([H])[H],0.26420787,0.2662106,0.0031933,0.00081054,0.26149366,0.2695794,0.00076729,0.00500183,0.26149366,0.2695794,0.00076729,0.00500183,0.25943921,0.26312517,0.0004,0.002
+[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])[H],0.16496064,0.27001852,3.999e-05,0.20062292,0.15907045,0.25764946,1.782e-05,0.10189484,0.15907045,0.25764946,1.782e-05,0.10189484,0.16021603,0.26246001,0.0,0.2131
+[H]OC1([H])C([H])(C([H])([H])[H])C2([H])OC12C([H])([H])[H],0.26577019,0.27985734,0.00580651,0.00648856,0.27941769,0.29197193,0.00283508,0.02371261,0.27941769,0.29197193,0.00283508,0.02371261,0.27090868,0.29066511,0.004,0.0094
+[H]OC1([H])C2([H])N=C([H])N3C2([H])C31[H],0.19141749,0.23151238,0.00529109,0.01905091,0.18507187,0.22110834,0.00476771,0.01873232,0.18507187,0.22110834,0.00476771,0.01873232,0.19080617,0.22515209,0.0053,0.0224
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.27626175,0.28586249,0.01256228,0.02231427,0.27906875,0.2881151,0.01247619,0.01471879,0.27906875,0.2881151,0.01247619,0.01471879,0.28360189,0.28603102,0.0064,0.0191
+[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]C#CC1(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26399417,0.27514832,0.00013142,0.01551122,0.24400249,0.25469919,8.855e-05,0.0093643,0.24400249,0.25469919,8.855e-05,0.0093643,0.23813195,0.24738543,0.0001,0.008
+[H]N=C([H])N([H])c1noc([H])c1[H],0.21488382,0.23926174,0.257205,0.09815491,0.21092496,0.22096743,0.16655751,0.00149685,0.21092496,0.22096743,0.16655751,0.00149685,0.21531062,0.22556368,0.252,0.0011
+[H]N1C([H])(C([H])([H])[H])C12C([H])([H])OC2([H])C([H])([H])[H],0.25188137,0.26407722,0.00144061,0.00172903,0.26103851,0.27628574,0.00083564,0.0099361,0.26103851,0.27628574,0.00083564,0.0099361,0.25448173,0.2712431,0.002,0.0024
+[H]C1=C([H])C2(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.26371541,0.27814025,0.18762958,0.03189285,0.25350729,0.267923,0.19028127,0.00080597,0.25350729,0.267923,0.19028127,0.00080597,0.25201952,0.27165836,0.2153,0.017
+[H]C1(C#N)OC2(C1([H])[H])C([H])([H])C2([H])[H],0.2329485,0.26194456,0.00592255,0.00025597,0.22036477,0.25341988,0.00486905,0.00049974,0.22036477,0.25341988,0.00486905,0.00049974,0.23386903,0.26211824,0.0045,0.002
+[H]C([H])([H])C12OC1([H])C1([H])OC1([H])C2([H])[H],0.26360404,0.26981182,0.00395455,0.01337942,0.27040521,0.27392983,0.00072085,0.010018,0.27040521,0.27392983,0.00072085,0.010018,0.27326063,0.27577796,0.0038,0.0141
+[H]OC([H])([H])C([H])([H])C(=O)C1([H])N([H])C1([H])[H],0.17244095,0.22327472,0.00010242,0.10254654,0.1696025,0.20396314,8.01e-06,0.07017313,0.1696025,0.20396314,8.01e-06,0.07017313,0.17031842,0.22207985,0.0,0.0882
+[H]OC1([H])C2([H])OC3([H])C([H])([H])C2([H])C31[H],0.25759254,0.27452895,0.0028636,0.01195025,0.27227734,0.29480448,0.00277145,0.0069228,0.27227734,0.29480448,0.00277145,0.0069228,0.26632236,0.28941196,0.0032,0.0051
+[H]C#CC12C(=O)OC1([H])C2([H])[H],0.22356344,0.23880875,0.0015319,0.00286046,0.2137511,0.22068904,0.00165737,0.00476638,0.2137511,0.22068904,0.00165737,0.00476638,0.21635798,0.21880548,0.001,0.0024
+[H]OC1([H])C([H])([H])N2C([H])([H])C3([H])C2([H])C13[H],0.23373549,0.24900661,0.00849335,0.00358091,0.2439148,0.26782037,0.0110957,0.00458562,0.2439148,0.26782037,0.0110957,0.00458562,0.24049126,0.25672711,0.0067,0.0033
+[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.28480138,0.29597896,0.00541121,0.00966409,0.29081524,0.30436777,0.00311473,0.0070155,0.29081524,0.30436777,0.00311473,0.0070155,0.28583625,0.29917993,0.0036,0.0085
+[H]c1nn(C([H])([H])[H])c(N([H])[H])c1C([H])([H])[H],0.2103912,0.22787646,0.01175139,0.08798177,0.21806686,0.23108194,0.02054646,0.10007876,0.21806686,0.23108194,0.02054646,0.10007876,0.20663043,0.22660737,0.0108,0.1146
+[H]C#CC(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.27168045,0.28310629,2.27e-05,0.00525329,0.25090139,0.26143024,1.69e-05,0.00247096,0.25090139,0.26143024,1.69e-05,0.00247096,0.24414414,0.25323593,0.0,0.0024
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.27229367,0.28007398,0.0184327,0.36634619,0.26862329,0.270667,0.34137231,0.02082176,0.26862329,0.270667,0.34137231,0.02082176,0.26106353,0.26451062,0.1638,0.1878
+[H]OC1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.26256507,0.29729702,0.01218221,0.008787,0.27543774,0.29590237,0.00931525,0.00877972,0.27543774,0.29590237,0.00931525,0.00877972,0.26284587,0.29730939,0.0095,0.0059
+[H]N=C1OC([H])([H])C([H])([H])C1([H])C([H])([H])O[H],0.25202302,0.27249123,0.00765044,0.08520832,0.24001269,0.24473865,0.0034498,0.00723771,0.24001269,0.24473865,0.0034498,0.00723771,0.24637483,0.26588504,0.0062,0.0168
+[H]C([H])([H])C([H])([H])C1([H])C(=O)C2([H])N1C2([H])[H],0.16590823,0.21625421,0.00293213,0.05683234,0.1602073,0.21080812,0.00214081,0.03983271,0.1602073,0.21080812,0.00214081,0.03983271,0.16200205,0.2230978,0.0016,0.051
+[H]C1=C2C([H])([H])C3([H])C([H])(OC1([H])[H])C23[H],0.18481704,0.21030486,0.01157429,0.03269037,0.18275267,0.20393825,0.01005898,0.03701616,0.18275267,0.20393825,0.01005898,0.03701616,0.19588493,0.20567495,0.0425,0.0507
+[H]C([H])([H])C12OC1([H])C([H])([H])C(=O)C2([H])[H],0.16465704,0.24717366,5.896e-05,0.00409641,0.16100502,0.22657814,4.184e-05,0.00155954,0.16100502,0.22657814,4.184e-05,0.00155954,0.16135526,0.25215182,0.0,0.0013
+[H]N([H])C(=O)C([H])(C#CC([H])([H])[H])N([H])[H],0.21492552,0.24848646,0.00097573,0.00130829,0.20959698,0.22932313,0.0024921,0.00032192,0.20959698,0.22932313,0.0024921,0.00032192,0.21105505,0.23352726,0.0008,0.0005
+[H]N([H])C(=O)C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.21160249,0.25665412,0.00051431,0.01458779,0.20953742,0.27088215,0.00111293,0.00868312,0.20953742,0.27088215,0.00111293,0.00868312,0.21039724,0.26744689,0.0006,0.0078
+[H]C1([H])C2([H])C([H])([H])C3([H])C4([H])C1([H])C2([H])C34[H],0.26896345,0.27057997,0.00829471,0.0052697,0.27804576,0.29375307,0.00328267,0.00767759,0.27804576,0.29375307,0.00328267,0.00767759,0.27277187,0.27653132,0.0051,0.0066
+[H]C([H])([H])OC1([H])OC2([H])C([H])([H])C2([H])C1([H])[H],0.27177705,0.29766032,0.00378745,0.01011689,0.27876159,0.30480597,0.00531647,0.00229961,0.27876159,0.30480597,0.00531647,0.00229961,0.27706786,0.30199493,0.003,0.0054
+[H]C#CC([H])(O[H])C([H])([H])OC([H])([H])[H],0.26070968,0.27396238,0.00139648,0.01857909,0.23836937,0.25436272,0.00030413,0.00477266,0.23836937,0.25436272,0.00030413,0.00477266,0.2329209,0.24754346,0.0001,0.0046
+[H]OC([H])([H])C([H])(C#N)N([H])C([H])=O,0.21593793,0.26819006,0.0005995,0.19964585,0.21126778,0.26060132,0.00104258,0.06631358,0.21126778,0.26060132,0.00104258,0.06631358,0.21057363,0.26945708,0.0008,0.1618
+[H]OC([H])(C#CC1([H])OC1([H])[H])C([H])([H])[H],0.24989914,0.25920788,0.01826931,0.06388687,0.22461445,0.23694465,0.0074354,0.03048842,0.22461445,0.23694465,0.0074354,0.03048842,0.22299491,0.23504134,0.0053,0.0257
+[H]c1nn([H])c(=O)c([H])c1C([H])([H])[H],0.15414883,0.16609946,0.00062552,0.05850308,0.15308185,0.16678453,0.0004151,0.05697045,0.15308185,0.16678453,0.0004151,0.05697045,0.16931517,0.17012733,0.0013,0.0655
+[H]N1C(C#N)=NC2([H])C([H])([H])C12[H],0.19081954,0.20438307,0.04166951,0.05740639,0.18120368,0.19121649,0.02142059,0.06955249,0.18120368,0.19121649,0.02142059,0.06955249,0.18925168,0.19646924,0.0282,0.0799
+[H]C([H])(C#N)N1C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.25105419,0.27782652,0.00535289,0.02161313,0.23992817,0.25899836,0.00016037,0.01306984,0.23992817,0.25899836,0.00016037,0.01306984,0.25250829,0.27300339,0.0006,0.0189
+[H]C([H])([H])C1=C(C([H])([H])[H])C([H])([H])OC1=O,0.19286147,0.24258924,8.21e-05,0.19515464,0.1842081,0.2307645,5.17e-06,0.37941731,0.1842081,0.2307645,5.17e-06,0.37941731,0.19456563,0.23080046,0.0001,0.3825
+[H]C1=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])C1([H])[H],0.24903596,0.25575845,0.00503664,0.06469859,0.22662358,0.23441351,0.00667232,0.01247944,0.22662358,0.23441351,0.00667232,0.01247944,0.23933733,0.23997677,0.0091,0.06
+[H]N1C([H])([H])C(=O)C([H])([H])N([H])C([H])([H])C1([H])[H],0.14844408,0.19830418,0.0014039,0.04573148,0.13973069,0.17824719,0.00092729,0.03842723,0.13973069,0.17824719,0.00092729,0.03842723,0.14515249,0.19747985,0.0007,0.0325
+[H]C([H])([H])C1(C#N)OC1([H])C#N,0.26320113,0.28128351,0.00422865,0.01158598,0.24916537,0.257627,0.00513652,0.01750168,0.24916537,0.257627,0.00513652,0.01750168,0.25697701,0.26166255,0.021,0.0243
+[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])C3([H])OC([H])([H])C3([H])C12C([H])([H])[H],0.23637912,0.24192421,0.0065411,0.01399373,0.24586882,0.25473395,0.00357835,0.02390346,0.24586882,0.25473395,0.00357835,0.02390346,0.2383157,0.24998361,0.0064,0.0161
+[H]C([H])([H])C1([H])C2([H])OC2([H])C1([H])C([H])([H])[H],0.28011889,0.28494959,0.00744608,0.03550986,0.29361765,0.29601295,0.00395922,0.01094484,0.29361765,0.29601295,0.00395922,0.01094484,0.29041522,0.29370061,0.0005,0.0129
+[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]OC([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26833446,0.29151428,0.00468866,0.02277282,0.27308335,0.29776401,0.00340298,0.02012206,0.27308335,0.29776401,0.00340298,0.02012206,0.26787318,0.28900772,0.0024,0.0176
+[H]N=C1OC([H])([H])C1([H])C([H])([H])OC([H])([H])[H],0.25355642,0.26992998,0.00833,0.05466553,0.24537593,0.25018814,0.00557809,0.02207596,0.24537593,0.25018814,0.00557809,0.02207596,0.24615801,0.26928803,0.0062,0.0496
+[H]C([H])(C#N)N1C2([H])C([H])([H])C1([H])C2([H])[H],0.24409734,0.26332052,0.00326844,0.02742944,0.23120422,0.25365533,0.00179881,0.00663689,0.23120422,0.25365533,0.00179881,0.00663689,0.24337241,0.26935418,0.0012,0.019
+[H]C(=O)Oc1noc([H])c1[H],0.21394846,0.23863596,0.00092531,0.10987225,0.20499197,0.23911379,0.00093004,0.02147293,0.20499197,0.23911379,0.00093004,0.02147293,0.2055353,0.24232505,0.0009,0.0759
+[H]c1noc(=O)c(C([H])([H])[H])n1,0.12193849,0.17789442,0.00214046,0.11137807,0.11592601,0.17699515,0.00146458,0.11489204,0.11592601,0.17699515,0.00146458,0.11489204,0.12643605,0.18035466,0.0019,0.131
+[H]Oc1nc([H])oc1N([H])C([H])([H])[H],0.19241779,0.2151027,0.15961011,0.00271046,0.18832507,0.22445066,0.15724089,0.00553271,0.18832507,0.22445066,0.15724089,0.00553271,0.19096052,0.21014367,0.1698,0.0031
+[H]OC1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])=O,0.16096049,0.2674275,0.00026547,0.0082511,0.15501657,0.22525405,0.00028444,0.00145676,0.15501657,0.22525405,0.00028444,0.00145676,0.15582816,0.25468017,0.0002,0.0048
+[H]C([H])([H])C12OC1([H])C1([H])C([H])([H])C([H])([H])C12[H],0.26198217,0.27703891,0.00761503,0.00103905,0.28053099,0.28813966,0.01916412,0.00444495,0.28053099,0.28813966,0.01916412,0.00444495,0.2738523,0.28287426,0.0115,0.0017
+[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([H])OC2(C1([H])[H])C([H])([H])C2([H])[H],0.23180955,0.25302544,0.0107286,0.00109959,0.21908136,0.23187632,0.00886657,0.00043535,0.21908136,0.23187632,0.00886657,0.00043535,0.22516679,0.23558155,0.0035,0.0066
+[H]OC1([H])C2([H])OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.24405207,0.26606179,0.00261748,0.00278721,0.25665086,0.27867176,0.00216566,0.00313209,0.25665086,0.27867176,0.00216566,0.00313209,0.24887378,0.27570446,0.0021,0.0042
+[H]C1([H])OC2([H])C([H])([H])C([H])(O1)C2([H])C([H])([H])[H],0.27540109,0.2830053,0.00889895,0.01675961,0.28370478,0.29083321,0.00067107,0.00596288,0.28370478,0.29083321,0.00067107,0.00596288,0.28367539,0.29201014,0.0043,0.0233
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H],0.16215118,0.26203721,2.865e-05,0.01693314,0.15668175,0.2720851,2.7e-07,0.00165387,0.15668175,0.2720851,2.7e-07,0.00165387,0.15913193,0.27345173,0.0,0.0104
+[H]OC1(C([H])([H])[H])C(=O)N([H])C([H])([H])C1([H])[H],0.2182924,0.26566754,0.00150366,0.08845361,0.21473062,0.26315899,0.00269652,0.00680176,0.21473062,0.26315899,0.00269652,0.00680176,0.21531797,0.26805325,0.0016,0.0057
+[H]N=C1OC2(C1([H])O[H])C([H])([H])C2([H])[H],0.24511457,0.25530151,0.00791657,0.10018519,0.23517834,0.25632991,0.00911147,0.04552716,0.23517834,0.25632991,0.00911147,0.04552716,0.23800701,0.26009703,0.0063,0.082
+[H]OC1(C([H])([H])[H])C(=O)N(C([H])([H])[H])C1([H])[H],0.21867709,0.25610898,0.00175318,0.16984405,0.21085527,0.26338651,0.00233375,0.14665059,0.21085527,0.26338651,0.00233375,0.14665059,0.21297704,0.26057844,0.0016,0.1129
+[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]N=C1OC2([H])C([H])([H])C([H])([H])C12N([H])[H],0.24470983,0.2558673,0.00635509,0.00622755,0.22898402,0.24925206,0.00557796,0.00753893,0.22898402,0.24925206,0.00557796,0.00753893,0.23758806,0.25200482,0.007,0.0122
+[H]C1([H])C(=O)OC2([H])C([H])([H])C12[H],0.21986613,0.26593389,0.00034446,0.10999661,0.21395743,0.26225308,0.00064531,0.05729588,0.21395743,0.26225308,0.00064531,0.05729588,0.21406115,0.26858612,0.0004,0.0715
+[H]C#CC([H])(C#C[H])C(=O)N([H])[H],0.21500249,0.2638558,0.00593006,0.00734077,0.20924612,0.23637477,0.0092914,0.00442753,0.20924612,0.23637477,0.0092914,0.00442753,0.21036784,0.23740064,0.0065,0.0013
+[H]C(=O)C1([H])N2C([H])=NC([H])([H])C21[H],0.1570657,0.19994232,0.00211596,0.0712948,0.15059672,0.18445718,0.00345017,0.05051384,0.15059672,0.18445718,0.00345017,0.05051384,0.15239945,0.19845003,0.0019,0.0657
+[H]C(=O)C([H])(C#CC#N)C([H])([H])[H],0.16225677,0.21635198,0.00328115,0.00066202,0.1546152,0.18407318,0.00642416,0.00012344,0.1546152,0.18407318,0.00642416,0.00012344,0.15633531,0.18533787,0.0031,0.0001
+[H]OC1([H])C2([H])C3([H])OC3([H])C12[H],0.24159737,0.26099038,0.00089376,0.02763613,0.24559319,0.25830707,0.00021235,0.03695771,0.24559319,0.25830707,0.00021235,0.03695771,0.24192448,0.26435627,0.0014,0.0094
+[H]OC([H])([H])C([H])(O[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26542258,0.28948782,0.00321233,0.01982481,0.27139784,0.29462253,0.00449861,0.01010308,0.27139784,0.29462253,0.00449861,0.01010308,0.26612759,0.28742382,0.0017,0.0137
+[H]C#CC([H])([H])N([H])C([H])([H])C#N,0.2463511,0.26527157,0.01737949,0.00012712,0.23107655,0.24283278,0.0134627,0.00141091,0.23107655,0.24283278,0.0134627,0.00141091,0.23548968,0.24125932,0.0028,0.0139
+[H]OC1([H])C([H])([H])OC([H])=NC1([H])C([H])([H])[H],0.22060408,0.25547346,0.00409274,0.10589659,0.21099212,0.2510199,0.0036546,0.07676758,0.21099212,0.2510199,0.0036546,0.07676758,0.21388842,0.25393416,0.0037,0.1057
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.26655953,0.29382999,0.03658327,0.04230186,0.28215383,0.30600156,0.02723818,0.02916712,0.28215383,0.30600156,0.02723818,0.02916712,0.27918462,0.30478053,0.0305,0.0317
+[H]C(=O)C1([H])N2C3([H])C([H])([H])C2([H])C13[H],0.1534292,0.20212883,0.00037065,0.01060486,0.14814886,0.17783816,0.00020137,0.00765802,0.14814886,0.17783816,0.00020137,0.00765802,0.14915081,0.19660522,0.0002,0.0095
+[H]N([H])C([H])(C#N)C1(C([H])([H])[H])N([H])C1([H])[H],0.25432643,0.2686642,0.018203,0.0282088,0.24488872,0.26598724,0.01097101,0.00455006,0.24488872,0.26598724,0.01097101,0.00455006,0.24776395,0.26876619,0.0172,0.0207
+[H]c1c(OC([H])([H])[H])c([H])n(C([H])([H])[H])c1[H],0.21029876,0.2282598,0.11443752,0.00508488,0.21555233,0.23110355,0.13604487,0.00235508,0.21555233,0.23110355,0.13604487,0.00235508,0.21158792,0.22637217,0.1383,0.0035
+[H]N1C([H])([H])C1([H])C#CC([H])(C([H])([H])[H])C([H])([H])[H],0.2416286,0.25864441,0.01562144,0.1155467,0.22267299,0.23698222,0.00769277,0.07126895,0.22267299,0.23698222,0.00769277,0.07126895,0.22279279,0.23673915,0.0084,0.0387
+[H]OC([H])([H])C(C#CC([H])([H])[H])(O[H])C([H])([H])[H],0.26000473,0.26957808,0.00696303,0.03937739,0.23477942,0.24909422,0.00255717,0.0118105,0.23477942,0.24909422,0.00255717,0.0118105,0.23289517,0.2465255,0.001,0.0109
+[H]C(=O)c1c(N([H])[H])c([H])nn1[H],0.1520784,0.16208621,0.00042312,0.1613412,0.14593582,0.15862296,0.00039705,0.14608201,0.14593582,0.15862296,0.00039705,0.14608201,0.1499152,0.16197633,0.0005,0.1802
+[H]OC([H])(C([H])=O)C([H])(O[H])C([H])([H])C([H])([H])[H],0.1688768,0.23591441,0.00057106,0.05124656,0.16404965,0.20236079,0.00110485,0.03745665,0.16404965,0.20236079,0.00110485,0.03745665,0.16439443,0.22553061,0.0004,0.0443
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.30820881,0.31677614,0.00891392,0.00359504,0.31353962,0.3187337,0.00774705,0.0038639,0.31353962,0.3187337,0.00774705,0.0038639,0.30283649,0.31040318,0.0055,0.004
+[H]OC([H])([H])C1(C([H])=O)C([H])([H])C1([H])O[H],0.16659524,0.24499321,0.00019847,0.00867784,0.16206414,0.19960799,0.00016177,0.00073111,0.16206414,0.19960799,0.00016177,0.00073111,0.16261576,0.22944809,0.0002,0.0012
+[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([H])(C#N)OC([H])(C#N)C([H])([H])[H],0.2795627,0.29921987,0.00403139,3.746e-05,0.26372835,0.26851692,0.00247055,0.00020023,0.26372835,0.26851692,0.00247055,0.00020023,0.26623049,0.27096748,0.0001,0.0009
+[H]C#CC([H])([H])C([H])([H])C([H])(C#N)O[H],0.27092548,0.27920349,0.00019609,0.01643099,0.2473871,0.25872685,0.00044712,0.0094902,0.2473871,0.25872685,0.00044712,0.0094902,0.24213028,0.25218857,0.0001,0.0039
+[H]OC([H])([H])c1nc(N([H])[H])nn1[H],0.22264775,0.23963645,0.06453671,0.01292016,0.21880817,0.2367256,0.05987168,0.00777987,0.21880817,0.2367256,0.05987168,0.00777987,0.22722475,0.23625039,0.0749,0.0127
+[H]OC([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])O[H],0.26422105,0.26743916,0.00789783,0.00533534,0.27618211,0.28014637,0.00488738,0.00138721,0.27618211,0.28014637,0.00488738,0.00138721,0.26293407,0.26552858,0.0045,0.0033
+[H]c1nnoc1N([H])[H],0.20202152,0.22148412,0.17519899,0.00080857,0.20827573,0.21902371,0.1599244,0.00846847,0.20827573,0.21902371,0.1599244,0.00846847,0.20316497,0.21787573,0.1647,0.0024
+[H]C1([H])N2C([H])(C#N)C2([H])C1([H])[H],0.24560356,0.25859093,0.02303603,0.07454915,0.22952245,0.24581379,0.02041592,0.04886009,0.22952245,0.24581379,0.02041592,0.04886009,0.23796291,0.25585248,0.0225,0.0553
+[H]C#CC([H])(O[H])C([H])([H])C([H])([H])O[H],0.26200989,0.26777621,0.0011232,0.00088982,0.24003858,0.25629387,0.00018659,0.00642397,0.24003858,0.25629387,0.00018659,0.00642397,0.23379186,0.24921923,0.0001,0.0045
+[H]C([H])([H])OC([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H],0.25436468,0.26932376,0.00446003,0.02126868,0.230978,0.24965869,0.0014035,0.00525803,0.230978,0.24965869,0.0014035,0.00525803,0.2290218,0.24620578,0.0006,0.0045
+[H]C([H])([H])C1([H])C2([H])OC1([H])C1([H])C([H])([H])C21[H],0.25775366,0.27215974,0.00748136,0.00786806,0.28650374,0.29135551,0.00174073,0.00278253,0.28650374,0.29135551,0.00174073,0.00278253,0.27901925,0.29144052,0.0046,0.0046
+[H]C([H])([H])C12OC3([H])C4([H])N(C31[H])C42[H],0.24713365,0.25140168,0.0306428,0.00375964,0.26651663,0.27468692,0.01437351,0.00206501,0.26651663,0.27468692,0.01437351,0.00206501,0.26012642,0.26983927,0.0265,0.0018
+[H]N1C(=O)OC([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.26190228,0.26870475,0.00556476,0.01801385,0.25550794,0.27764303,0.00162257,0.03029596,0.25550794,0.27764303,0.00162257,0.03029596,0.25497049,0.26874782,0.0019,0.0153
+[H]N(C(=O)C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.2164493,0.25059003,0.00040646,0.00416796,0.21282941,0.26286761,0.00073612,0.00156677,0.21282941,0.26286761,0.00073612,0.00156677,0.2140244,0.25192765,0.0005,0.0031
+[H]C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H],0.1611499,0.20679666,0.00010327,0.00091136,0.15408169,0.17306761,0.00011078,0.00093227,0.15408169,0.17306761,0.00011078,0.00093227,0.15564074,0.19415404,0.0001,0.001
+[H]C1([H])C([H])([H])C12OC1(C([H])([H])C1([H])[H])C2([H])[H],0.24780763,0.25380004,0.01008118,0.0,0.24808307,0.27168973,0.00191631,4.6e-07,0.24808307,0.27168973,0.00191631,4.6e-07,0.2547794,0.26450694,0.0045,0.0
+[H]OC([H])([H])C1([H])N([H])C([H])([H])C1([H])C#N,0.23566237,0.26265208,0.00034253,0.00388346,0.2368821,0.24047352,0.0025808,0.0015663,0.2368821,0.24047352,0.0025808,0.0015663,0.23669138,0.25817136,0.0002,0.0012
+[H]C(=O)C1([H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.1556659,0.24227657,0.00052091,0.06316465,0.14968175,0.22126107,0.00058338,0.03968457,0.14968175,0.22126107,0.00058338,0.03968457,0.15116835,0.24310414,0.0004,0.0524
+[H]C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C21C([H])([H])C1([H])[H],0.29413128,0.30739541,0.00037697,0.00127608,0.30571541,0.31726967,2.007e-05,0.00282381,0.30571541,0.31726967,2.007e-05,0.00282381,0.29691617,0.30644895,0.0003,0.0011
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C21[H],0.25013417,0.26455368,0.00356467,0.0238179,0.26610123,0.28107904,0.00028167,0.02951952,0.26610123,0.28107904,0.00028167,0.02951952,0.25634859,0.27449174,0.002,0.0277
+[H]N([H])C1(C#N)C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.24408072,0.27626567,0.0314966,0.00307861,0.23973291,0.26044055,0.01559478,0.05466525,0.23973291,0.26044055,0.01559478,0.05466525,0.23935571,0.26148982,0.0237,0.0057
+[H]OC([H])([H])C([H])([H])C([H])(C([H])=O)C([H])([H])O[H],0.15908369,0.26699736,0.00016078,0.00140013,0.15409336,0.22402271,0.00020464,0.00025061,0.15409336,0.22402271,0.00020464,0.00025061,0.15421854,0.25890635,0.0002,0.0006
+[H]OC([H])([H])C(=O)C1(C([H])([H])[H])OC1([H])[H],0.17244902,0.23643891,0.00063363,0.03514311,0.16801072,0.20174235,0.00089178,0.02559442,0.16801072,0.20174235,0.00089178,0.02559442,0.17034047,0.22954364,0.0005,0.0306
+[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]OC1([H])C([H])([H])OC([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26769324,0.28300018,0.00422334,0.02917156,0.27853454,0.29589799,0.00327266,0.01263854,0.27853454,0.29589799,0.00327266,0.01263854,0.27362445,0.28955161,0.0034,0.0204
+[H]OC12C([H])([H])C3([H])C4([H])C3([H])C1([H])C42[H],0.23879473,0.25525454,0.00279671,0.00065282,0.25277131,0.2648136,0.00104169,0.0016351,0.25277131,0.2648136,0.00104169,0.0016351,0.24199798,0.25800599,0.0015,0.0007
+[H]C([H])([H])C1([H])C2([H])C([H])([H])C([H])(C2([H])[H])C1([H])C([H])([H])[H],0.31787157,0.32003075,0.00962585,0.00055617,0.3246737,0.32666948,0.00863805,0.00662948,0.3246737,0.32666948,0.00863805,0.00662948,0.31653664,0.31931121,0.0077,0.0105
+[H]C#CC([H])(N([H])C(=O)N([H])[H])C([H])([H])[H],0.24916712,0.25467996,0.00643907,0.00691409,0.2442097,0.24729341,0.00732611,0.00054318,0.2442097,0.24729341,0.00732611,0.00054318,0.2397673,0.24544874,0.0013,0.0025
+[H]N1C2([H])C([H])([H])C([H])(OC([H])([H])C([H])([H])[H])C12[H],0.24302133,0.26618345,0.00719869,0.02856242,0.25102885,0.27712438,0.00561523,0.03007015,0.25102885,0.27712438,0.00561523,0.03007015,0.24300124,0.27441089,0.0056,0.0304
+[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]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=NC2([H])C([H])([H])C2([H])O1,0.20463962,0.21509869,0.01354543,0.15135233,0.19043569,0.19850236,0.00712438,0.17131555,0.19043569,0.19850236,0.00712438,0.17131555,0.19975096,0.2029114,0.0311,0.1711
+[H]OC([H])(C(=O)N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H],0.22629895,0.25868327,0.00108444,0.01050936,0.2241992,0.24784679,0.00173377,0.039094,0.2241992,0.24784679,0.00173377,0.039094,0.22439873,0.25947964,0.0012,0.0023
+[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]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]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]N1C2([H])C([H])([H])C3(N(C([H])([H])[H])C3([H])[H])C12[H],0.24248539,0.25734856,0.00532582,0.01613341,0.25118187,0.2637616,0.00486693,0.01988768,0.25118187,0.2637616,0.00486693,0.01988768,0.24296449,0.26645098,0.0038,0.0128
+[H]OC1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])N([H])C12[H],0.2623679,0.26401749,0.0155361,0.01737846,0.26740373,0.2759973,0.02209403,0.00298796,0.26740373,0.2759973,0.02209403,0.00298796,0.2628569,0.26706837,0.0059,0.0187
+[H]C([H])(C#N)C1([H])C([H])([H])C(=O)C1([H])[H],0.16224009,0.26205802,2.415e-05,0.03974275,0.1576014,0.26229313,3.277e-05,0.01901068,0.1576014,0.26229313,3.277e-05,0.01901068,0.15803312,0.27082783,0.0,0.0329
+[H]N=C([H])OC([H])([H])C([H])([H])C#N,0.23531058,0.27565264,0.00221139,0.29935177,0.2271744,0.27784099,0.0017241,0.22321069,0.2271744,0.27784099,0.0017241,0.22321069,0.22707776,0.27314671,0.0014,0.2774
+[H]C([H])([H])C1([H])C(=O)N2C([H])([H])C([H])([H])C21[H],0.18870195,0.22144391,0.00734205,0.04859539,0.18694213,0.22807493,0.00281635,0.03449773,0.18694213,0.22807493,0.00281635,0.03449773,0.18702834,0.22943339,0.0027,0.037
+[H]C([H])(C#N)C1([H])OC2([H])C([H])([H])C12[H],0.26279875,0.26912828,0.0038245,0.00538296,0.26237462,0.27342105,0.00077751,0.00235038,0.26237462,0.27342105,0.00077751,0.00235038,0.26993114,0.27819974,0.0031,0.0037
+[H]C1([H])C2([H])OC3([H])C([H])([H])C3([H])C1([H])C2([H])[H],0.25509227,0.27540701,0.00508336,0.02415556,0.26413896,0.28425992,0.00259271,0.00996865,0.26413896,0.28425992,0.00259271,0.00996865,0.26455104,0.2845684,0.0027,0.0035
+[H]OC([H])([H])C(C#N)(C([H])([H])[H])C([H])([H])O[H],0.27719075,0.2849731,0.00742779,0.00047638,0.2697695,0.27360124,0.00733432,0.00068887,0.2697695,0.27360124,0.00733432,0.00068887,0.27607196,0.2804488,0.0007,0.0008
+[H]OC12C([H])([H])N(C1([H])C([H])([H])[H])C2([H])C([H])([H])[H],0.25031522,0.26494662,0.06940115,0.00222158,0.27381755,0.284342,0.02970336,0.00085972,0.27381755,0.284342,0.02970336,0.00085972,0.26478991,0.26699855,0.0087,0.0422
+[H]N1C(=O)C([H])([H])C([H])([H])C12C([H])([H])C2([H])[H],0.21555411,0.24564691,0.00119217,0.05779783,0.21209082,0.25444412,0.00108963,0.10329239,0.21209082,0.25444412,0.00108963,0.10329239,0.21235965,0.24844014,0.0008,0.0255
+[H]c1nn([H])c(N([H])[H])c([H])c1=O,0.14417418,0.17590251,0.00029668,8.587e-05,0.13957797,0.17795251,0.00013344,0.00032333,0.13957797,0.17795251,0.00013344,0.00032333,0.15016509,0.18377603,0.0004,0.0839
+[H]c1nc(C([H])([H])[H])nc([H])c1N([H])[H],0.15727234,0.16808318,0.00466454,0.05484865,0.15498488,0.17267175,0.00463396,0.05876278,0.15498488,0.17267175,0.00463396,0.05876278,0.16191385,0.17204564,0.0047,0.0641
+[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]C#CC1(C([H])([H])[H])OC([H])([H])C1=O,0.16598906,0.2151526,0.00202671,0.00330858,0.15752119,0.20229049,0.00293559,0.00574817,0.15752119,0.20229049,0.00293559,0.00574817,0.15949207,0.22136324,0.002,0.0013
+[H]C1=C([H])C2([H])C([H])([H])C3([H])OC1([H])C32[H],0.20461797,0.24236144,0.00831354,0.09554447,0.20067285,0.23466108,0.00528097,0.08785877,0.20067285,0.23466108,0.00528097,0.08785877,0.21567444,0.23657746,0.0207,0.1072
+[H]OC([H])([H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H],0.25312712,0.26667787,0.00608556,0.00084544,0.26198163,0.27927884,0.00522168,0.00090497,0.26198163,0.27927884,0.00522168,0.00090497,0.25385699,0.26327217,0.0038,0.0002
+[H]C1([H])C2([H])C(=O)C3(C([H])([H])C3([H])[H])C12[H],0.17253004,0.23781062,0.00033035,0.0517631,0.1671205,0.22743757,0.00035719,0.03730263,0.1671205,0.22743757,0.00035719,0.03730263,0.1686794,0.23369631,0.0003,0.0436
+[H]N1C([H])(C#N)C2([H])C1([H])C2([H])C([H])([H])[H],0.22137567,0.2408429,0.0014984,0.00486403,0.21457202,0.23728261,0.00139687,0.00231274,0.21457202,0.23728261,0.00139687,0.00231274,0.22095532,0.24232138,0.0013,0.0043
+[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([H])([H])OC1([H])C2([H])OC(=O)C21[H],0.22432912,0.24180128,0.00098776,0.01765007,0.21711744,0.23413696,0.00143028,0.0106816,0.21711744,0.23413696,0.00143028,0.0106816,0.21823954,0.24357453,0.0012,0.0081
+[H]OC1(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26726919,0.29259004,0.02117889,0.01909702,0.27630719,0.29695579,0.01285277,0.01290388,0.27630719,0.29695579,0.01285277,0.01290388,0.26883234,0.29707052,0.0145,0.0155
+[H]C1=C([H])C([H])([H])C2(C([H])([H])[H])OC2([H])C1([H])[H],0.27251297,0.27818375,0.00132292,0.00591993,0.25569835,0.26425425,6.228e-05,0.14085503,0.25569835,0.26425425,6.228e-05,0.14085503,0.26334199,0.26834357,0.212,0.0007
+[H]N=C1OC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.26291332,0.28316112,0.00794726,0.07051797,0.25431553,0.2848805,0.00534924,0.03485132,0.25431553,0.2848805,0.00534924,0.03485132,0.25539311,0.28292938,0.0049,0.0816
+[H]N1C([H])([H])C1([H])C([H])([H])C(=O)C([H])([H])[H],0.16596715,0.250308,0.00042614,0.00796851,0.1601506,0.21462387,0.00041894,0.00430293,0.1601506,0.21462387,0.00041894,0.00430293,0.16209025,0.24420662,0.0003,0.0064
+[H]OC1([H])C([H])([H])OC2(C([H])([H])C2([H])[H])C1([H])[H],0.25526269,0.26140424,0.00230741,0.00651335,0.26002134,0.27051189,0.00427454,0.00557228,0.26002134,0.27051189,0.00427454,0.00557228,0.25873363,0.26795771,0.0028,0.0041
+[H]Oc1noc(C([H])=O)n1,0.14102673,0.18387692,0.00024524,0.12572667,0.12810338,0.17598399,0.0001061,0.09846781,0.12810338,0.17598399,0.0001061,0.09846781,0.13329348,0.18837337,0.0002,0.1219
+[H]C([H])([H])C1([H])C([H])([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26635205,0.29057178,0.01389874,0.00080595,0.2814228,0.3019009,0.00720807,0.00485574,0.2814228,0.3019009,0.00720807,0.00485574,0.28298083,0.3062946,0.0089,0.0012
+[H]C1([H])N2C3([H])C([H])([H])C3([H])C21C#N,0.22369277,0.24588445,0.02612323,0.01697694,0.21441513,0.23317332,0.02445106,0.00551582,0.21441513,0.23317332,0.02445106,0.00551582,0.21856294,0.24074851,0.0269,0.0062
+[H]C1=C([H])C([H])([H])c2c1noc2[H],0.20864328,0.22820574,0.07668246,0.20990632,0.20489194,0.21773182,0.04475144,0.23648269,0.20489194,0.21773182,0.04475144,0.23648269,0.21225308,0.21864011,0.1098,0.2087
+[H]C1=C([H])C2([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])[H],0.23408876,0.27345017,0.05864678,0.01513197,0.22558248,0.26803305,0.04906181,0.02479604,0.22558248,0.26803305,0.04906181,0.02479604,0.2220284,0.26978047,0.0644,0.0114
+[H]C([H])([H])OC([H])(C#N)C1([H])C([H])([H])C1([H])[H],0.27598406,0.29614274,0.00483775,0.02147283,0.26306944,0.27708981,0.00127916,0.00290642,0.26306944,0.27708981,0.00127916,0.00290642,0.27304381,0.27624468,0.0013,0.0023
+[H]C([H])([H])C12N(C1([H])[H])C1([H])C([H])([H])OC12[H],0.23194215,0.25235412,0.01465941,0.00081525,0.24533396,0.26743302,0.00861212,0.00272524,0.24533396,0.26743302,0.00861212,0.00272524,0.24317396,0.26119951,0.0122,0.0011
+[H]C(=O)N1C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.19629354,0.24492298,0.00421078,0.23281718,0.19233727,0.25451588,0.00238783,0.20609138,0.19233727,0.25451588,0.00238783,0.20609138,0.19223205,0.2503658,0.0025,0.197
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C2([H])OC2([H])C1([H])[H],0.28369641,0.30077852,0.01699753,0.11949311,0.3008893,0.30875002,0.00941444,0.00083385,0.3008893,0.30875002,0.00941444,0.00083385,0.30096228,0.31152771,0.0078,0.0006
+[H]C1([H])OC2([H])OC([H])([H])C1([H])C2([H])[H],0.27069267,0.28777261,0.01394672,0.00105347,0.28428461,0.29948451,0.02182987,0.0029981,0.28428461,0.29948451,0.02182987,0.0029981,0.28405024,0.29685003,0.0177,0.0038
+[H]N=c1oc([H])c(F)nc1[H],0.14507147,0.16668307,0.11189491,0.00138948,0.1411896,0.15421088,0.09696229,0.00060637,0.1411896,0.15421088,0.09696229,0.00060637,0.14332604,0.16262311,0.1108,0.0014
+[H]N(C([H])(C#N)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.2400433,0.26814412,0.01164354,0.01569449,0.23498428,0.24776004,0.0024092,0.01110442,0.23498428,0.24776004,0.0024092,0.01110442,0.24104618,0.26413945,0.0059,0.0113
+[H]OC([H])(c1c([H])oc([H])c1[H])C([H])([H])[H],0.24106841,0.24896671,0.09901861,0.04438514,0.23736153,0.25126204,0.12124661,0.0049418,0.23736153,0.25126204,0.12124661,0.0049418,0.22848158,0.25140581,0.1291,0.005
+[H]OC1([H])C(=O)C2([H])N(C([H])([H])[H])C12[H],0.15601834,0.21694005,0.00220985,0.01684066,0.14894603,0.1996033,0.00163775,0.00388734,0.14894603,0.1996033,0.00163775,0.00388734,0.15333289,0.2178353,0.0013,0.0057
+[H]OC1([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.24610754,0.26688666,0.11370407,0.07761258,0.23496078,0.257655,0.09985976,0.2126185,0.23496078,0.257655,0.09985976,0.2126185,0.23991797,0.26003088,0.2135,0.0482
+[H]OC1(C([H])([H])C(=O)C([H])([H])[H])C([H])([H])C1([H])[H],0.16918559,0.24036441,8.073e-05,0.00278351,0.1639868,0.19529495,9.118e-05,0.00136509,0.1639868,0.19529495,9.118e-05,0.00136509,0.1660408,0.22626192,0.0001,0.0021
+[H]C#Cc1c([H])nc([H])nc1[H],0.19133031,0.21521899,0.02417595,0.38720226,0.15328135,0.15829093,0.0,0.00491565,0.15328135,0.15829093,0.0,0.00491565,0.16614003,0.16666187,0.0,0.0052
+[H]N(C(=O)C([H])(C#N)C([H])([H])[H])C([H])([H])[H],0.22036438,0.26460826,0.00052597,0.15853242,0.21846557,0.26233765,0.00079766,0.0011083,0.21846557,0.26233765,0.00079766,0.0011083,0.21844901,0.26974005,0.0004,0.127
+[H]N1C([H])([H])C([H])(C#N)C12C([H])([H])C2([H])[H],0.22539439,0.24061405,0.00430384,0.00447467,0.22204011,0.22653339,0.00077084,0.00185551,0.22204011,0.22653339,0.00077084,0.00185551,0.2274379,0.2396203,0.0032,0.0025
+[H]C(=O)C([H])([H])C([H])([H])C#CC([H])([H])C([H])([H])[H],0.16131081,0.26663213,0.00029426,0.00046795,0.15538875,0.21409222,0.0005462,0.00044929,0.15538875,0.21409222,0.0005462,0.00044929,0.15590534,0.23787103,0.0003,0.0004
+[H]c1c(N([H])C([H])([H])[H])c(N([H])[H])nn1[H],0.20308611,0.2047113,0.02023683,0.10560541,0.20755136,0.21393376,0.12839053,0.00891186,0.20755136,0.21393376,0.12839053,0.00891186,0.20251451,0.20837235,0.0047,0.138
+[H]c1c(C([H])([H])[H])noc1OC([H])([H])[H],0.22918524,0.25671058,0.20676473,0.0092401,0.23195967,0.2562555,0.18533745,0.0060037,0.23195967,0.2562555,0.18533745,0.0060037,0.22776497,0.25655072,0.1882,0.0109
+[H]N1C(=O)C([H])(C([H])([H])[H])C([H])([H])C1([H])[H],0.21441999,0.25736162,0.00031158,0.01719157,0.21198125,0.27117092,0.00059352,0.02832504,0.21198125,0.27117092,0.00059352,0.02832504,0.21166876,0.26110763,0.0003,0.0075
+[H]C#CC([H])([H])C([H])([H])OC([H])([H])[H],0.27168103,0.2846016,0.00024642,0.00380842,0.2502648,0.26214444,5.192e-05,0.00287833,0.2502648,0.26214444,5.192e-05,0.00287833,0.24285057,0.253122,0.0,0.002
+[H]N=c1nc([H])onc1C([H])([H])[H],0.19899961,0.21959153,0.05488272,0.27674346,0.1723281,0.19002232,1.801e-05,0.00440795,0.1723281,0.19002232,1.801e-05,0.00440795,0.18116682,0.19945329,0.0,0.0541
+[H]OC1([H])C2([H])N([H])C1([H])C1([H])N([H])C21[H],0.24246669,0.25503056,0.0024357,0.04969113,0.25534957,0.27744118,0.00270735,0.01820308,0.25534957,0.27744118,0.00270735,0.01820308,0.24434994,0.26089081,0.0027,0.0278
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.23391821,0.2543537,0.00964287,0.00671268,0.2394611,0.26438948,0.00560905,0.00922912,0.2394611,0.26438948,0.00560905,0.00922912,0.24197226,0.26110028,0.0069,0.0065
+[H]OC([H])(C([H])([H])[H])C1([H])N([H])C1([H])C([H])=O,0.16346535,0.24785718,0.00029027,0.06496901,0.15648323,0.21818158,0.00029964,0.03499498,0.15648323,0.21818158,0.00029964,0.03499498,0.15822422,0.23823485,0.0003,0.0559
+[H]C([H])([H])C#CC1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.2530972,0.2683402,0.00052064,0.03052817,0.23059759,0.24429719,0.00057001,0.02517484,0.23059759,0.24429719,0.00057001,0.02517484,0.22900342,0.24206413,0.0003,0.021
+[H]OC1([H])C([H])([H])C2(C([H])=O)N([H])C12[H],0.1639935,0.21516569,0.00067408,0.23512263,0.15756575,0.20359611,0.00044625,0.12975738,0.15756575,0.20359611,0.00044625,0.12975738,0.15904006,0.21596476,0.0005,0.1978
+[H]c1nnn2c1C1([H])C([H])([H])C21[H],0.20211368,0.2216635,0.00341775,0.07260115,0.19205235,0.22514351,0.00422431,0.07294715,0.19205235,0.22514351,0.00422431,0.07294715,0.19974728,0.22323378,0.0044,0.0856
+[H]C1([H])C([H])([H])C2(C1([H])[H])C([H])([H])C1([H])OC12[H],0.2770833,0.28803459,0.00513068,0.01964933,0.28984333,0.30232384,0.00955386,0.00786479,0.28984333,0.30232384,0.00955386,0.00786479,0.28854835,0.30039266,0.0097,0.0057
+[H]OC([H])([H])C1(C2([H])N([H])C2([H])[H])C([H])([H])C1([H])[H],0.25144481,0.26820862,0.00413859,0.00825765,0.25901141,0.27945886,0.00462101,0.00721819,0.25901141,0.27945886,0.00462101,0.00721819,0.25141316,0.26795036,0.003,0.006
+[H]N([H])C1([H])C([H])(C#N)C2([H])N([H])C12[H],0.25054918,0.25400781,0.00159531,0.00761986,0.23968647,0.24596948,0.04663111,0.00330545,0.23968647,0.24596948,0.04663111,0.00330545,0.24890686,0.25173288,0.0043,0.0081
+[H]ON=C1C([H])(O[H])C2([H])OC12[H],0.20203749,0.23382086,0.000813,0.12260703,0.19112436,0.22621488,0.00081075,0.04324292,0.19112436,0.22621488,0.00081075,0.04324292,0.2002434,0.2355301,0.0006,0.1473
+[H]OC([H])([H])C([H])([H])c1c([H])c([H])n([H])c1[H],0.23098487,0.23630227,0.00012523,0.01155803,0.23669871,0.24391636,8.936e-05,0.0601768,0.23669871,0.24391636,8.936e-05,0.0601768,0.22432523,0.23527286,0.0001,0.1271
+[H]OC([H])([H])C([H])(C(=O)N([H])[H])C([H])([H])O[H],0.21572328,0.27047386,0.00066465,0.07061604,0.21443369,0.24471592,0.00083158,0.00074542,0.21443369,0.24471592,0.00083158,0.00074542,0.21424489,0.26882867,0.0005,0.0024
+[H]OC1([H])C2([H])OC3([H])C1([H])N([H])C23[H],0.22525115,0.24257198,0.00241193,0.01578769,0.24213479,0.26151283,0.0021297,0.01110823,0.24213479,0.26151283,0.0021297,0.01110823,0.23709562,0.25218857,0.0038,0.0108
+[H]N=C([H])OC([H])([H])C([H])([H])OC([H])=O,0.21974691,0.23876616,0.00111612,0.00249359,0.21425109,0.23104294,0.00143457,0.0018462,0.21425109,0.23104294,0.00143457,0.0018462,0.21179004,0.23072329,0.0012,0.0016
+[H]N=C(N([H])C([H])=O)C1([H])OC1([H])[H],0.1997863,0.2228148,0.00051261,0.00342345,0.19203211,0.21037283,0.00036996,0.00212357,0.19203211,0.21037283,0.00036996,0.00212357,0.19519404,0.21697169,0.0007,0.0024
+[H]C#CC1([H])C([H])([H])C([H])(O[H])C1([H])O[H],0.25857094,0.26717609,0.00275203,0.00804861,0.23729067,0.24791029,0.00189128,0.01349182,0.23729067,0.24791029,0.00189128,0.01349182,0.23466282,0.24436831,0.0005,0.0051
+[H]N=c1c([H])noc([H])c1N([H])[H],0.15125659,0.17928349,0.14953363,0.00565073,0.14999897,0.16853557,0.10948197,0.00467656,0.14999897,0.16853557,0.10948197,0.00467656,0.15663665,0.17816808,0.1342,0.0049
+[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]c1noc(=O)nc1F,0.14665625,0.18010356,0.00240812,0.03898172,0.13836055,0.1732974,0.00202065,0.00132978,0.13836055,0.1732974,0.00202065,0.00132978,0.14929046,0.18441546,0.0027,0.0462
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.26924043,0.31677727,0.01659691,0.00052403,0.27885787,0.28721115,0.00995311,0.00013152,0.27885787,0.28721115,0.00995311,0.00013152,0.27157016,0.28270889,0.0116,0.0001
+[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([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]N=C1OC([H])([H])OC1([H])[H],0.25071603,0.28431148,0.01034484,0.21488085,0.24151916,0.27291327,0.01029278,0.03468127,0.24151916,0.27291327,0.01029278,0.03468127,0.24280647,0.28374522,0.0078,0.1946
+[H]C#CC([H])(C#CC([H])=O)C([H])([H])[H],0.1482237,0.208489,0.00023701,0.0003434,0.13890513,0.17661858,0.00019208,7.719e-05,0.13890513,0.17661858,0.00019208,7.719e-05,0.14401326,0.17886999,0.0003,0.0001
+[H]C(=Nc1nnn([H])c1[H])N([H])[H],0.19742216,0.21925253,0.22452007,0.42292423,0.19773442,0.19830769,0.12578761,0.00702244,0.19773442,0.19830769,0.12578761,0.00702244,0.19788409,0.20315762,0.2578,0.0059
+[H]C1=C([H])C([H])([H])OC(=O)N1[H],0.21585733,0.24255773,0.16465443,0.00631542,0.21124408,0.22921444,0.13232123,0.00655404,0.21124408,0.22921444,0.13232123,0.00655404,0.21001872,0.23625406,0.1473,0.0017
+[H]N1C2([H])C3([H])OC2([H])C13C([H])([H])[H],0.23181932,0.23375025,0.00245402,0.01065684,0.24659342,0.25299085,0.00237481,0.00212422,0.24659342,0.25299085,0.00237481,0.00212422,0.23786736,0.2477713,0.0101,0.0005
+[H]C1([H])OC2([H])C([H])([H])C3([H])OC([H])([H])C123,0.24939671,0.25233147,0.01786923,0.00179264,0.2644559,0.26757126,0.00150237,0.00463689,0.2644559,0.26757126,0.00150237,0.00463689,0.26020727,0.26099003,0.0093,0.002
+[H]C1=C([H])C2([H])OC2([H])C1([H])OC([H])([H])[H],0.20682156,0.23210674,0.00213171,0.039905,0.19897412,0.22026456,0.00019696,0.01211423,0.19897412,0.22026456,0.00019696,0.01211423,0.21480348,0.22825741,0.0001,0.112
+[H]C1([H])OC2(C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.25611375,0.26738904,2.54e-06,0.00952848,0.26832938,0.27938899,2.372e-05,0.0091649,0.26832938,0.27938899,2.372e-05,0.0091649,0.26572335,0.27850844,0.0,0.0097
+[H]C(=O)C12C3([H])OC1([H])C2([H])C3([H])[H],0.16333645,0.21730872,0.00043906,0.10794023,0.15638801,0.20926085,0.0001799,0.04603178,0.15638801,0.20926085,0.0001799,0.04603178,0.1593561,0.22590913,0.0001,0.1163
+[H]N1C(=O)C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H],0.22301054,0.26528033,0.00084868,0.0390996,0.21876774,0.27774769,0.00157141,0.04312214,0.21876774,0.27774769,0.00157141,0.04312214,0.21745311,0.27002669,0.0009,0.0001
+[H]N=C1OC2([H])C(=C1[H])N([H])C2([H])[H],0.18682481,0.2107372,0.23536423,0.02815287,0.18328419,0.19781382,0.20514766,0.02555586,0.18328419,0.19781382,0.20514766,0.02555586,0.18763471,0.21358708,0.2515,0.032
+[H]N=C1OC2(C([H])([H])[H])C([H])(O[H])C12[H],0.24671914,0.24907209,0.00413176,0.09666935,0.23914894,0.24500939,0.02023675,0.06365818,0.23914894,0.24500939,0.02023675,0.06365818,0.24155332,0.25275084,0.0138,0.0734
+[H]N=c1c([H])nc(F)nn1[H],0.12587191,0.14008971,0.04923901,0.00456266,0.12401366,0.13160168,0.0413686,0.00319572,0.12401366,0.13160168,0.0413686,0.00319572,0.12979127,0.14368986,0.0509,0.0045
+[H]Oc1nc(C#N)nn1[H],0.24062989,0.24073666,0.1089093,0.00281039,0.22516177,0.22981088,0.00136977,0.13672515,0.22516177,0.22981088,0.00136977,0.13672515,0.22955466,0.23369998,0.1626,0.0017
+[H]OC12C3([H])C([H])([H])C1([H])C1([H])C3([H])C12[H],0.23007025,0.25708907,0.0035588,0.00412713,0.24492562,0.27111252,0.00094048,0.00430298,0.24492562,0.27111252,0.00094048,0.00430298,0.23194337,0.26576745,0.0023,0.003
+[H]N=c1onc(F)nc1[H],0.14058527,0.15165806,0.00234639,0.0604272,0.13036087,0.14652354,0.00127135,0.05236196,0.13036087,0.14652354,0.00127135,0.05236196,0.14185607,0.15389147,0.0019,0.0681
+[H]C1([H])C(=O)C(=O)C2([H])C([H])([H])C12[H],0.10158731,0.16933154,8.306e-05,1.733e-05,0.09496753,0.16309829,2.283e-05,3.633e-05,0.09496753,0.16309829,2.283e-05,3.633e-05,0.10010516,0.16608123,0.0,0.0
+[H]OC12C([H])([H])C1(O[H])C1([H])C([H])([H])C12[H],0.24348983,0.25901242,0.00563659,0.01030621,0.25405316,0.27166093,0.00569778,0.01048527,0.25405316,0.27166093,0.00569778,0.01048527,0.2438428,0.26036897,0.0043,0.0097
+[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]OC([H])([H])C1(C([H])([H])C([H])([H])[H])N([H])C1([H])C([H])([H])[H],0.26324444,0.27762289,0.03197508,0.0119598,0.26521824,0.28272313,0.02484323,0.00646091,0.26521824,0.28272313,0.02484323,0.00646091,0.26501409,0.27670037,0.0254,0.0088
+[H]OC1([H])C([H])([H])C2([H])OC12[H],0.26999792,0.29171162,0.00217452,0.01588507,0.28143574,0.30136207,0.00189949,0.01503515,0.28143574,0.30136207,0.00189949,0.01503515,0.27325696,0.29916156,0.0018,0.0256
+[H]C(=O)C1(C2([H])OC2([H])[H])N([H])C1([H])[H],0.16338688,0.21523162,0.00016036,0.07353385,0.15995254,0.19408748,7.212e-05,0.03784338,0.15995254,0.19408748,7.212e-05,0.03784338,0.15978239,0.21313874,0.0001,0.0599
+[H]C#CC([H])(O[H])C([H])([H])N1C([H])([H])C1([H])[H],0.26002043,0.26282813,0.02347561,0.02575938,0.23950258,0.24449417,0.00143357,0.00923515,0.23950258,0.24449417,0.00143357,0.00923515,0.23469222,0.24938827,0.0,0.0027
+[H]c1nn([H])c(C([H])([H])C#N)c1[H],0.241733,0.26221352,0.02936613,0.02608939,0.24546385,0.24929294,0.00112544,0.01775072,0.24546385,0.24929294,0.00112544,0.01775072,0.2480359,0.25222899,0.1217,0.0625
+[H]C#CC(=O)N([H])C([H])([H])[H],0.19193616,0.24861186,7.666e-05,2.085e-05,0.18125603,0.22150795,0.00028442,6.31e-05,0.18125603,0.22150795,0.00028442,6.31e-05,0.18681887,0.21975729,0.0001,0.0
+[H]N(C(=O)C([H])([H])[H])C([H])([H])C1([H])N([H])C1([H])[H],0.21790723,0.2571769,0.00073304,0.02183099,0.21388532,0.26226946,0.00097141,0.01256663,0.21388532,0.26226946,0.00097141,0.01256663,0.21512688,0.25697701,0.0006,0.0161
+[H]N=C1OC([H])([H])OC12C([H])([H])C2([H])[H],0.24827245,0.26223691,0.02752721,0.1034197,0.23959218,0.25064155,0.03053984,0.07333716,0.23959218,0.25064155,0.03053984,0.07333716,0.24261537,0.260086,0.0153,0.1162
+[H]C([H])([H])C1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.2473994,0.2637575,0.00304151,0.03004388,0.26099728,0.28359902,0.00151819,0.03060427,0.26099728,0.28359902,0.00151819,0.03060427,0.25435678,0.27513852,0.0028,0.032
+[H]C(=O)N([H])C(=NC([H])([H])[H])C([H])([H])C([H])([H])[H],0.19429812,0.21294415,0.00162935,5.997e-05,0.18429713,0.20052045,0.00116381,7.45e-05,0.18429713,0.20052045,0.00116381,7.45e-05,0.19035048,0.20685093,0.0015,0.0
+[H]C([H])([H])C1([H])OC12C([H])([H])OC2([H])[H],0.25841712,0.28637469,5.775e-05,0.04409205,0.27283154,0.29734823,0.00025377,0.03313516,0.27283154,0.29734823,0.00025377,0.03313516,0.26343386,0.29308322,0.0001,0.0479
+[H]N=C1OC([H])([H])C2([H])N([H])C12C([H])([H])[H],0.2395086,0.25688946,0.01532301,0.01267636,0.22821993,0.25055596,0.01322861,0.01587982,0.22821993,0.25055596,0.01322861,0.01587982,0.23405645,0.25441558,0.0118,0.0183
+[H]N1C23C([H])([H])OC([H])([H])C12C([H])([H])C3([H])[H],0.24701807,0.25670303,0.01334204,0.01261143,0.26214464,0.27267699,0.01108904,0.03623515,0.26214464,0.27267699,0.01108904,0.03623515,0.25133966,0.26179484,0.0113,0.0164
+[H]OC12C([H])=C([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.2377479,0.25313866,0.09309894,0.00607495,0.22646425,0.23753574,0.08403545,0.0043918,0.22646425,0.23753574,0.08403545,0.0043918,0.22967961,0.25274716,0.1044,0.0076
+[H]C1([H])OC2(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H],0.2521894,0.27170414,0.00569042,0.02750556,0.26275726,0.28527352,0.00255367,0.01497284,0.26275726,0.28527352,0.00255367,0.01497284,0.26114806,0.27956314,0.0029,0.0166
+[H]c1c(N([H])[H])c([H])n2c1C([H])([H])C2([H])[H],0.20095365,0.20380453,0.02030086,0.03117401,0.2036702,0.21544656,0.06009387,0.01473775,0.2036702,0.21544656,0.06009387,0.01473775,0.19741738,0.20412045,0.0151,0.0559
+[H]N([H])C([H])(C#N)C([H])(C#N)C([H])([H])[H],0.261631,0.29180546,0.0296249,0.00387888,0.25384649,0.25669253,0.02194256,0.00234237,0.25384649,0.25669253,0.02194256,0.00234237,0.25633757,0.27181271,0.0245,0.0012
+[H]OC([H])([H])C([H])([H])C1(O[H])C([H])([H])C1([H])[H],0.24515011,0.265524,0.01330274,0.00537935,0.25431742,0.27573752,0.00904977,0.00104763,0.25431742,0.27573752,0.00904977,0.00104763,0.24472111,0.26333464,0.0094,0.0032
+[H]C1=C(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.23445877,0.25857028,0.11303578,0.01344498,0.22315896,0.26937412,0.12219572,0.02722774,0.22315896,0.26937412,0.12219572,0.02722774,0.23665831,0.25819709,0.2104,0.0096
+[H]Oc1nc([H])c(C([H])([H])O[H])n1[H],0.22099446,0.23673574,0.00513499,0.11099699,0.22393342,0.23059876,0.10542079,0.00702718,0.22393342,0.23059876,0.10542079,0.00702718,0.21582144,0.22403859,0.012,0.0962
+[H]OC([H])([H])C([H])(O[H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.28015525,0.2882911,0.00899047,0.00914565,0.2876613,0.29079026,0.0050501,0.00719715,0.2876613,0.29079026,0.0050501,0.00719715,0.28038265,0.28494692,0.006,0.0061
+[H]N([H])C(=O)C([H])(C(=O)N([H])[H])C([H])([H])[H],0.21075938,0.21746007,0.00472445,0.00234838,0.20675648,0.21605527,0.00691208,0.00330135,0.20675648,0.21605527,0.00691208,0.00330135,0.20909631,0.21576631,0.0027,0.0023
+[H]C(=O)C1([H])C([H])(C([H])=O)C1([H])C([H])([H])[H],0.1606113,0.16149488,2.867e-05,3.79e-06,0.15284151,0.15619899,7.926e-05,1.7e-07,0.15284151,0.15619899,7.926e-05,1.7e-07,0.15568117,0.15708132,0.0,0.0
+[H]Oc1c([H])nc(C([H])([H])[H])n1[H],0.21037542,0.23080609,0.00087605,0.0002307,0.2163018,0.23225239,0.00061374,0.24477703,0.2163018,0.23225239,0.00061374,0.24477703,0.2002287,0.22463025,0.001,0.0003
+[H]C([H])([H])C12C([H])([H])OC1([H])C2([H])C#N,0.25375101,0.26307,0.00532826,0.02363458,0.24895248,0.257234,0.00105278,0.06695257,0.24895248,0.257234,0.00105278,0.06695257,0.25418773,0.26151922,0.0022,0.0003
+[H]N=C1OC([H])([H])C([H])([H])C([H])([H])C1=O,0.13700207,0.1893258,0.00026683,0.00471731,0.13192277,0.1722244,0.00013671,0.00325522,0.13192277,0.1722244,0.00013671,0.00325522,0.13456868,0.18184669,0.0002,0.003
+[H]Oc1nc(C([H])([H])[H])c([H])c([H])c1[H],0.18161206,0.233385,0.09057179,0.11891287,0.18993233,0.19940777,0.1032166,0.00359547,0.18993233,0.19940777,0.1032166,0.00359547,0.1881786,0.20793503,0.1127,0.0036
+[H]C(=O)C([H])([H])c1c([H])nnn1[H],0.16216342,0.21746332,0.00173752,0.00817624,0.15520232,0.19943014,0.00344829,0.00260525,0.15520232,0.19943014,0.00344829,0.00260525,0.15630591,0.21177166,0.0017,0.0086
+[H]N1C([H])(C#N)C2([H])N([H])C([H])([H])C12[H],0.23030848,0.23046036,0.00125042,0.00087532,0.22296262,0.22646135,0.00639374,0.00650488,0.22296262,0.22646135,0.00639374,0.00650488,0.23019042,0.23214181,0.001,0.0006
+[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])[H],0.26298952,0.27450871,5e-08,0.01331859,0.24241632,0.25367157,6.94e-06,0.00817566,0.24241632,0.25367157,6.94e-06,0.00817566,0.23638269,0.24593384,0.0,0.0065
+[H]C([H])([H])C1([H])OC2([H])C([H])(C([H])([H])[H])C2([H])C1([H])[H],0.25656643,0.27839828,0.01112528,0.03121521,0.26707066,0.28870253,0.00561104,0.02409358,0.26707066,0.28870253,0.00561104,0.02409358,0.26629664,0.28609717,0.0088,0.0222
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])OC([H])([H])[H],0.26215639,0.26712639,0.01276163,0.00567962,0.27459612,0.28168942,0.01583146,0.00179824,0.27459612,0.28168942,0.01583146,0.00179824,0.26427175,0.27131659,0.0064,0.0098
+[H]n1nnc2c1OC([H])([H])C2([H])[H],0.21427999,0.22889043,0.14905815,0.01309186,0.21544418,0.22275947,0.01381523,0.1528823,0.21544418,0.22275947,0.01381523,0.1528823,0.21711134,0.21766625,0.0117,0.1656
+[H]OC1([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C1([H])[H],0.16021208,0.2566653,0.00019254,0.01731083,0.15689612,0.23736916,0.00013563,0.00119134,0.15689612,0.23736916,0.00013563,0.00119134,0.15814705,0.26116276,0.0001,0.0087
+[H]c1c([H])n([H])c(=O)n1[H],0.21795951,0.25091785,0.00034585,2e-08,0.22481728,0.22816476,9.186e-05,0.11278104,0.22481728,0.22816476,9.186e-05,0.11278104,0.21464178,0.22602673,0.0004,0.1266
+[H]c1nc([H])c(C([H])([H])[H])nc1[H],0.18635187,0.2515634,0.09592136,0.15392059,0.14682821,0.17421265,0.00532656,1.515e-05,0.14682821,0.17421265,0.00532656,1.515e-05,0.15307564,0.18627131,0.005,0.0
+[H]OC([H])([H])C1([H])C([H])(O[H])C1(O[H])C([H])([H])[H],0.25359957,0.26357613,0.01446134,0.00689809,0.25534417,0.27209243,0.01186616,0.00196225,0.25534417,0.27209243,0.01186616,0.00196225,0.25305953,0.26176177,0.0111,0.0034
+[H]Oc1c(C([H])([H])[H])c([H])n([H])c1O[H],0.18955955,0.21483175,0.00143008,0.00210024,0.19575715,0.22192789,0.00338774,0.00189049,0.19575715,0.22192789,0.00338774,0.00189049,0.18384585,0.21015837,0.0015,0.0019
+[H]N1C([H])([H])C12C1([H])N(C([H])([H])[H])C2([H])C1([H])[H],0.2395061,0.24621342,0.0125825,0.00808539,0.25506089,0.26104843,0.00673812,0.0035704,0.25506089,0.26104843,0.00673812,0.0035704,0.2508509,0.25337925,0.0041,0.0084
+[H]OC([H])([H])C#CC([H])([H])O[H],0.25090362,0.25571065,0.00069561,0.00065566,0.22962571,0.23894553,7.095e-05,0.00132348,0.22962571,0.23894553,7.095e-05,0.00132348,0.22705938,0.23584615,0.0003,0.0007
+[H]c1c(N([H])[H])nc([H])n([H])c1=O,0.17758323,0.19088146,0.07063904,0.00024402,0.17517611,0.19001667,0.04953209,7.367e-05,0.17517611,0.19001667,0.04953209,7.367e-05,0.18199368,0.20852302,0.0711,0.0012
+[H]OC([H])(C([H])=O)C([H])([H])OC([H])=O,0.16861085,0.21986259,0.000465,0.00163484,0.16403996,0.20015105,0.00061324,0.01916627,0.16403996,0.20015105,0.00061324,0.01916627,0.16410044,0.21187089,0.0002,0.0017
+[H]C(=O)C([H])([H])N1C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.16076625,0.22467895,3.448e-05,0.00327908,0.15579445,0.18936772,4.493e-05,0.00272778,0.15579445,0.18936772,4.493e-05,0.00272778,0.15571057,0.21029801,0.0,0.0027
+[H]C([H])([H])C1([H])OC(=O)C(=O)C1([H])[H],0.12500158,0.18987407,3.185e-05,0.00044581,0.11678655,0.17995283,1.358e-05,0.00023821,0.11678655,0.17995283,1.358e-05,0.00023821,0.12142345,0.18527172,0.0,0.0001
+[H]OC1([H])C([H])=C(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])[H],0.2490518,0.26919926,0.08075749,0.17183809,0.23633126,0.25963345,0.06336827,0.29386273,0.23633126,0.25963345,0.06336827,0.29386273,0.24453736,0.26094593,0.2199,0.1205
+[H]Oc1nc(F)nc([H])c1[H],0.19892731,0.24657124,0.07307761,0.09315331,0.18695693,0.20925343,0.00347621,0.07368737,0.18695693,0.20925343,0.00347621,0.07368737,0.19568281,0.20736909,0.0032,0.0837
+[H]N1C([H])([H])C2([H])N([H])C2(C#N)C1([H])[H],0.24074634,0.2764092,0.00331551,0.03684436,0.24591515,0.25248498,0.00280538,0.00578964,0.24591515,0.25248498,0.00280538,0.00578964,0.24021932,0.26074381,0.003,0.0125
+[H]C(=O)C1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.1630851,0.23409302,0.00019129,0.00494338,0.15803896,0.19826298,0.00022846,0.00332311,0.15803896,0.19826298,0.00022846,0.00332311,0.1582279,0.23073799,0.0001,0.004
+[H]N1C([H])([H])C(=O)C2([H])N([H])C2([H])C1([H])[H],0.15313009,0.21883574,0.00253987,0.04919178,0.14378886,0.1992677,0.00248546,0.03144063,0.14378886,0.1992677,0.00248546,0.03144063,0.15002545,0.21803375,0.0014,0.0388
+[H]C(=O)C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.16203226,0.24612677,5.085e-05,0.00536027,0.15711281,0.21474693,1.744e-05,0.00611771,0.15711281,0.21474693,1.744e-05,0.00611771,0.15689389,0.23640841,0.0001,0.0063
+[H]c1n[n-]c(C(N([H])[H])=[N+]([H])[H])n1,0.1461789,0.1623593,0.00247679,0.38115477,0.13950451,0.17225781,0.00232458,0.00862309,0.13950451,0.17225781,0.00232458,0.00862309,0.15717319,0.17139518,0.0031,0.3434
+[H]c1nc(C([H])([H])[H])n([H])c(=O)c1[H],0.17917683,0.17988134,2.565e-05,0.13006103,0.17723642,0.18065783,3.552e-05,0.1239971,0.17723642,0.18065783,3.552e-05,0.1239971,0.18288669,0.19242314,0.1386,0.0
+[H]C([H])([H])C12OC([H])([H])C([H])([H])C1([H])OC2([H])[H],0.26675032,0.27194049,0.00201679,0.00267943,0.28205291,0.28653199,0.00213663,0.00239255,0.28205291,0.28653199,0.00213663,0.00239255,0.275348,0.28231199,0.0007,0.0018
+[H]C([H])([H])N=C(OC1([H])C([H])([H])C1([H])[H])C([H])([H])[H],0.22769052,0.26328963,0.00022028,0.25140098,0.217449,0.25858703,0.00015355,0.23174407,0.217449,0.25858703,0.00015355,0.23174407,0.22110599,0.26180587,0.0001,0.2417
+[H]OC1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])C([H])([H])[H],0.26358878,0.28522713,0.00613163,0.01831664,0.27762097,0.29453014,0.00070101,0.02351851,0.27762097,0.29453014,0.00070101,0.02351851,0.26243428,0.28347695,0.0028,0.0174
+[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]C([H])([H])c1noc(=O)o1,0.26676076,0.27125911,0.11632742,0.00326097,0.25802585,0.26170414,0.00369708,0.11014698,0.25802585,0.26170414,0.00369708,0.11014698,0.26129873,0.26646201,0.0005,0.1335
+[H]C1([H])N2C3([H])C([H])([H])C2(C#N)C13[H],0.23219018,0.24383016,0.01099553,0.00248693,0.21884663,0.2355859,0.01045217,0.00292424,0.21884663,0.2355859,0.01045217,0.00292424,0.23193602,0.25072227,0.0142,0.0032
+[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])C#CC1([H])N(C([H])([H])C([H])([H])[H])C1([H])[H],0.24006589,0.25082496,0.0255454,0.1087214,0.21967104,0.23368779,0.01868497,0.06157948,0.21967104,0.23368779,0.01868497,0.06157948,0.22233709,0.23616954,0.0141,0.0322
+[H]OC1(C([H])([H])OC([H])([H])[H])C([H])([H])OC1([H])[H],0.26120692,0.2773521,0.00094992,0.02275552,0.2742873,0.28496818,0.001381,0.01743159,0.2742873,0.28496818,0.001381,0.01743159,0.26661268,0.28153291,0.0004,0.0226
+[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]c1c(N([H])[H])c([H])c(=O)n([H])c1[H],0.17002209,0.18505016,0.07220878,0.00052696,0.17075569,0.18583537,0.06042949,0.00043049,0.17075569,0.18583537,0.06042949,0.00043049,0.17362586,0.20519721,0.0768,0.0026
+[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]C([H])([H])C([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])C12[H],0.25489989,0.26511363,0.00614508,0.00649944,0.26668737,0.28094686,0.00581454,0.00771063,0.26668737,0.28094686,0.00581454,0.00771063,0.2629745,0.27846066,0.0043,0.0078
+[H]C#CC([H])([H])C1([H])N([H])C1([H])C#C[H],0.24881097,0.26563104,0.0031105,0.01434654,0.23223421,0.24472129,0.00328791,0.05503728,0.23223421,0.24472129,0.00328791,0.05503728,0.228963,0.24115642,0.0028,0.0199
+[H]C1=C([H])C([H])([H])C(=O)C([H])([H])C1=O,0.14356354,0.16620322,0.00184976,0.00137848,0.13646971,0.16092658,0.00110081,0.00192566,0.13646971,0.16092658,0.00110081,0.00192566,0.14478867,0.16320743,0.0007,0.0003
+[H]C([H])([H])C([H])([H])C([H])(C#N)C([H])(C([H])([H])[H])C([H])([H])[H],0.31276088,0.3247109,0.0002857,0.00874153,0.28504214,0.29789773,1.571e-05,0.01016713,0.28504214,0.29789773,1.571e-05,0.01016713,0.28111764,0.29246583,0.0001,0.0074
+[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]N1C2([H])C1([H])C1([H])N3C([H])([H])C1([H])C32[H],0.2217993,0.23769029,0.00200193,0.01453373,0.23727169,0.25697094,0.00015039,0.00084028,0.23727169,0.25697094,0.00015039,0.00084028,0.23070859,0.24867534,0.0003,0.0083
+[H]C(=NC([H])([H])[H])OC([H])([H])C(=O)C([H])([H])[H],0.16915673,0.22798533,0.00013567,0.00138473,0.16153678,0.20437249,0.00022918,0.00033895,0.16153678,0.20437249,0.00022918,0.00033895,0.16439076,0.2192134,0.0001,0.0009
+[H]C([H])([H])OC1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.25500854,0.28285595,0.00945639,0.00392808,0.26221272,0.29002591,0.01005366,0.00633265,0.26221272,0.29002591,0.01005366,0.00633265,0.25841758,0.28382606,0.0087,0.0042
+[H]ON=C1C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.22642072,0.24539024,0.00346598,0.21624268,0.21768579,0.24434697,0.00325887,0.18647685,0.21768579,0.24434697,0.00325887,0.18647685,0.22302063,0.24754346,0.0029,0.2074
+[H]C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.16265741,0.28003211,0.00013716,0.04840662,0.15719943,0.27783717,7.719e-05,0.00082108,0.15719943,0.27783717,7.719e-05,0.00082108,0.15756641,0.29045932,0.0001,0.034
+[H]C#CC([H])([H])C1([H])OC([H])=NC1([H])[H],0.24832982,0.25767757,0.00682424,0.12144242,0.2395663,0.24741242,0.00814258,0.00017258,0.2395663,0.24741242,0.00814258,0.00017258,0.24014214,0.24119685,0.0056,0.0001
+[H]N=c1oc(O[H])c([H])c([H])c1[H],0.15876093,0.21458928,0.18924262,0.00243897,0.15836307,0.20110389,0.16242982,0.0026963,0.15836307,0.20110389,0.16242982,0.0026963,0.15682775,0.21761848,0.1731,0.0024
+[H]C#CC(=NO[H])C([H])([H])C#C[H],0.20947906,0.21661349,0.00199337,0.22125967,0.18967229,0.20446473,0.00059378,0.00133687,0.18967229,0.20446473,0.00059378,0.00133687,0.19637002,0.20498406,0.0004,0.1813
+[H]C1=NC2([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])O1,0.21712819,0.24854423,0.02109232,0.08395733,0.20711774,0.24584428,0.0168443,0.09527819,0.20711774,0.24584428,0.0168443,0.09527819,0.21055526,0.24464761,0.0186,0.0954
+[H]ON=C(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.23019945,0.2535343,0.00501258,0.15847725,0.21881096,0.23415504,0.00374287,0.00093949,0.21881096,0.23415504,0.00374287,0.00093949,0.224814,0.2517292,0.0029,0.0074
+[H]C(=O)C1=C([H])C([H])([H])C(=O)C1([H])[H],0.1429879,0.16197118,0.00024238,3.96e-06,0.1340133,0.15790235,0.00016733,2.646e-05,0.1340133,0.15790235,0.00016733,2.646e-05,0.14112108,0.15898493,0.0003,0.0
+[H]OC1([H])C2([H])OC2([H])C([H])([H])C1([H])C([H])([H])[H],0.26732863,0.28371424,0.00046799,0.01111091,0.27524984,0.29378046,0.00174112,0.00958238,0.27524984,0.29378046,0.00174112,0.00958238,0.27232353,0.29316774,0.0011,0.0115
+[H]C(=O)N([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H],0.17081622,0.21492768,7.974e-05,0.00102132,0.16580918,0.21077935,6.615e-05,0.00136553,0.16580918,0.21077935,6.615e-05,0.00136553,0.16684561,0.20968798,0.0001,0.0012
+[H]C([H])([H])C12OC([H])(C([H])([H])C1=O)C2([H])[H],0.15915224,0.23251969,0.00032948,0.00787815,0.15377454,0.22244211,0.00015114,0.00244314,0.15377454,0.22244211,0.00015114,0.00244314,0.15639778,0.239635,0.0001,0.002
+[H]OC([H])(C([H])=O)C(=O)OC([H])([H])[H],0.17069077,0.21623535,0.00137758,0.01915887,0.16576738,0.19741199,0.00221021,0.02902748,0.16576738,0.19741199,0.00221021,0.02902748,0.16590483,0.21030904,0.0009,0.0153
+[H]C(=O)C1([H])OC([H])(C([H])([H])C([H])([H])[H])C1([H])[H],0.15698603,0.23152155,0.00047002,0.00541947,0.15022672,0.21056722,0.00040778,0.00273051,0.15022672,0.21056722,0.00040778,0.00273051,0.15234065,0.22965388,0.0002,0.0019
+[H]C1([H])OC2([H])C3([H])C([H])([H])C([H])([H])C12C3([H])[H],0.23998423,0.24889137,0.00948155,0.00316753,0.25980783,0.26654517,0.00457421,0.00137346,0.25980783,0.26654517,0.00457421,0.00137346,0.25276553,0.25728203,0.0049,0.0041
+[H]C(=O)n1nnnn1,0.17114597,0.2081678,0.00347868,0.00255083,0.15897224,0.19058591,0.0034478,0.00157053,0.15897224,0.19058591,0.0034478,0.00157053,0.16637155,0.20329727,0.0032,0.006
+[H]OC([H])([H])C(C#N)(C#N)O[H],0.27426293,0.29694159,0.00935862,0.01112987,0.24632738,0.26862585,0.0042203,0.00355967,0.24632738,0.26862585,0.0042203,0.00355967,0.25839186,0.27158854,0.0036,0.0007
+[H]C([H])([H])C(=O)OC1([H])C([H])([H])C1([H])[H],0.22343251,0.28172826,0.00145102,0.1785265,0.21677903,0.26908757,0.00184175,0.11221315,0.21677903,0.26908757,0.00184175,0.11221315,0.21763685,0.28050393,0.0013,0.1272
+[H]C1([H])OC([H])([H])C2([H])OC2([H])C1([H])[H],0.2777856,0.29025529,0.00148868,0.03990609,0.28686696,0.2978137,0.00517468,0.0045412,0.28686696,0.2978137,0.00517468,0.0045412,0.28356514,0.30027139,0.0043,0.0078
+[H]OC([H])(C#CC([H])([H])[H])C(=O)N([H])[H],0.22257479,0.25486712,0.00277567,0.00595194,0.21656792,0.23137359,0.00558178,0.00215287,0.21656792,0.23137359,0.00558178,0.00215287,0.21819912,0.2301059,0.0029,0.0009
+[H]c1c([H])c2n(c1[H])C([H])([H])C([H])([H])C2([H])[H],0.23121123,0.23316852,0.01258138,0.01145229,0.23459118,0.23720792,0.11729371,0.00346643,0.23459118,0.23720792,0.11729371,0.00346643,0.22697853,0.22951056,0.119,0.02
+[H]Oc1nc([H])c([H])nc1[H],0.17557478,0.23914523,0.09969965,0.19759181,0.15816606,0.18619554,0.00476717,0.1022179,0.15816606,0.18619554,0.00476717,0.1022179,0.16440913,0.18279849,0.0047,0.1181
+[H]C#CC([H])(C([H])([H])[H])C([H])(O[H])C([H])=O,0.16960621,0.23472937,0.00024138,0.05133697,0.16455775,0.1987861,0.00060016,0.03700919,0.16455775,0.1987861,0.00060016,0.03700919,0.16504122,0.22362332,0.0002,0.0456
+[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]N1C2([H])C(=O)C1([H])C2([H])OC([H])([H])[H],0.18528641,0.22915222,8.39e-05,0.12214522,0.18001084,0.23294972,6.684e-05,0.06157759,0.18001084,0.23294972,6.684e-05,0.06157759,0.1786348,0.23807683,0.0,0.0693
+[H]n1nnc(OC([H])([H])[H])c1C([H])([H])[H],0.20644626,0.22520966,0.1091752,0.0089004,0.21078394,0.21274229,0.13518749,0.00976044,0.21078394,0.21274229,0.13518749,0.00976044,0.20984967,0.21740166,0.1521,0.0086
+[H]C([H])([H])C([H])([H])C1([H])C(=O)OC1([H])C([H])([H])[H],0.22265583,0.2854663,0.00073884,0.08429189,0.21606966,0.29228105,0.00142078,0.04362165,0.21606966,0.29228105,0.00142078,0.04362165,0.21598314,0.2940975,0.0008,0.0641
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H],0.273602,0.27815888,0.20835495,0.01510623,0.26159042,0.27659073,0.20874281,0.00361976,0.26159042,0.27659073,0.20874281,0.00361976,0.25550703,0.26778866,0.2114,0.0021
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])(O[H])C([H])=O,0.1709493,0.26697726,0.00031314,0.00042616,0.16646349,0.2065489,0.00028187,0.02873614,0.16646349,0.2065489,0.00028187,0.02873614,0.16632377,0.22987806,0.0002,0.037
+[H]C(=O)C1([H])C2([H])N(C([H])([H])[H])C1([H])C2([H])[H],0.15538882,0.19680981,0.00028411,0.00015933,0.15040717,0.16963363,0.00011944,0.000121,0.15040717,0.16963363,0.00011944,0.000121,0.15165344,0.20140835,0.0002,0.0002
+[H]C(=O)C([H])([H])C1(C#N)C([H])([H])C1([H])[H],0.16031167,0.28530488,0.00011957,0.00466162,0.15472337,0.24544328,0.00019062,0.00482601,0.15472337,0.24544328,0.00019062,0.00482601,0.1551042,0.26022197,0.0001,0.0012
+[H]OC([H])([H])C1(C([H])([H])C([H])([H])[H])C([H])([H])OC1([H])[H],0.25398811,0.26609745,0.00340955,5.475e-05,0.26451026,0.27535527,0.00645382,0.00914464,0.26451026,0.27535527,0.00645382,0.00914464,0.2616993,0.26413945,0.0015,0.0
+[H]OC([H])([H])C1(O[H])C([H])([H])C2([H])C([H])([H])C21[H],0.26673777,0.27040653,0.01425612,0.00442047,0.26677151,0.28327506,0.00753109,0.0025643,0.26677151,0.28327506,0.00753109,0.0025643,0.26626724,0.26821128,0.008,0.0035
+[H]C([H])([H])C([H])(C#N)OC1([H])C([H])([H])C1([H])[H],0.27906652,0.28920182,0.00681214,0.00512979,0.25899422,0.27502965,0.00029701,0.00442518,0.25899422,0.27502965,0.00029701,0.00442518,0.27291519,0.2780895,0.0004,0.0017
+[H]C(=O)C(=NC([H])([H])[H])N([H])[H],0.14936837,0.18387367,0.00012826,0.00205799,0.13944409,0.16537693,8.57e-05,0.00173714,0.13944409,0.16537693,8.57e-05,0.00173714,0.14440647,0.17627549,0.0001,0.0023
+[H]OC([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)N([H])[H],0.24910969,0.25921014,0.00860424,0.01016475,0.24637714,0.26681673,0.00242191,0.02367499,0.24637714,0.26681673,0.00242191,0.02367499,0.24555532,0.25699538,0.0026,0.0086
+[H]OC([H])([H])C([H])([H])C(=O)C([H])([H])OC([H])([H])[H],0.17096616,0.25677999,2.14e-06,0.01238671,0.16583512,0.22299797,6.99e-06,0.01246102,0.16583512,0.22299797,6.99e-06,0.01246102,0.16664717,0.24809837,0.0,0.0188
+[H]OC1([H])C2([H])C(=O)N3C1([H])C32[H],0.19436379,0.25064187,0.00267674,0.00159243,0.18767007,0.23925814,0.00263112,0.00278441,0.18767007,0.23925814,0.00263112,0.00278441,0.18980292,0.24744423,0.0018,0.0018
+[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]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]c1c([H])c(N([H])[H])c([H])c(C([H])([H])[H])c1[H],0.17480076,0.21149595,0.03200592,0.16398887,0.18070104,0.21172145,0.04024467,0.10642656,0.18070104,0.21172145,0.04024467,0.10642656,0.18082506,0.20658266,0.04,0.0882
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26342107,0.2996984,0.01253788,0.00165356,0.27521986,0.30375103,0.00336178,0.00171928,0.27521986,0.30375103,0.00336178,0.00171928,0.26546978,0.30198023,0.0083,0.0016
+[H]C([H])([H])C1([H])C2([H])OC3([H])C2([H])OC31[H],0.24004076,0.25923214,0.00139373,0.00149195,0.26124722,0.27955137,0.00711415,0.00168454,0.26124722,0.27955137,0.00711415,0.00168454,0.25471692,0.27195603,0.0018,0.0008
+[H]C#Cc1nc(N([H])[H])no1,0.18765746,0.20992765,0.11194997,0.00499995,0.17613531,0.19340902,0.07601751,0.00297482,0.17613531,0.19340902,0.07601751,0.00297482,0.18953465,0.20001555,0.1314,0.0013
+[H]OC1([H])C([H])([H])C12C([H])([H])C1([H])N([H])C12[H],0.23967523,0.26441307,0.00448503,0.00173975,0.24910018,0.27182217,0.00279235,0.01842568,0.24910018,0.27182217,0.00279235,0.01842568,0.24018624,0.2626511,0.0033,0.0007
+[H]C#CC1=NC([H])([H])C(=N[H])N1[H],0.19510442,0.19634818,0.11789879,0.00690567,0.17850935,0.18192201,0.0052915,0.07387751,0.17850935,0.18192201,0.0052915,0.07387751,0.19140886,0.19305156,0.0972,0.0054
+[H]N1C(=O)N([H])C([H])(C([H])([H])[H])C1=O,0.2062818,0.24453548,0.00103114,0.04603842,0.19987275,0.23496523,0.00110677,0.01386973,0.19987275,0.23496523,0.00110677,0.01386973,0.20312455,0.24251615,0.0009,0.0063
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C(=O)C12[H],0.15909742,0.24192274,0.00027171,0.00484982,0.155016,0.21811635,0.00027942,0.00177749,0.155016,0.21811635,0.00027942,0.00177749,0.15574364,0.23716545,0.0002,0.0037
+[H]C([H])([H])C([H])([H])N1C2([H])C1([H])C1([H])C([H])([H])C21[H],0.22444152,0.24598154,0.00120723,0.03496149,0.23449381,0.2571769,0.00052051,0.00989928,0.23449381,0.2571769,0.00052051,0.00989928,0.23018307,0.25268101,0.001,0.0178
+[H]OC([H])(C(=O)C1([H])OC1([H])[H])C([H])([H])[H],0.16929774,0.22659002,0.00059537,0.03345238,0.16441184,0.19459269,0.00073608,0.02201358,0.16441184,0.19459269,0.00073608,0.02201358,0.16722046,0.22128606,0.0004,0.0275
+[H]ON=C(C([H])([H])[H])C([H])([H])C([H])([H])O[H],0.23310688,0.25277827,0.00348974,0.24743026,0.22409717,0.24942,0.00381945,0.18947631,0.22409717,0.24942,0.00381945,0.18947631,0.22863225,0.25292723,0.0028,0.2226
+[H]N(C1=NC([H])([H])C([H])([H])C1=O)C([H])([H])[H],0.13866873,0.17690936,0.00065558,0.09129316,0.13336328,0.16121511,0.00042982,0.05994714,0.13336328,0.16121511,0.00042982,0.05994714,0.13862213,0.17378388,0.0005,0.0815
+[H]OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.25983136,0.29597035,0.00498169,0.00839824,0.2728829,0.29505703,0.00371427,0.00470937,0.2728829,0.29505703,0.00371427,0.00470937,0.260233,0.29672875,0.0033,0.0071
+[H]C#CC([H])([H])C1(O[H])C([H])([H])C1([H])O[H],0.25939234,0.27000166,0.00193744,0.00142684,0.24668394,0.24998686,0.00885981,0.01176124,0.24668394,0.24998686,0.00885981,0.01176124,0.24170766,0.25160426,0.0002,0.0039
+[H]OC1([H])C([H])([H])C([H])(O[H])C1([H])O[H],0.26530566,0.2684405,0.01117054,0.01322747,0.26455838,0.27877471,0.01206319,0.00242527,0.26455838,0.27877471,0.01206319,0.00242527,0.26598794,0.26820393,0.0093,0.0092
+[H]OC1([H])C2([H])N(C2([H])[H])C12C([H])([H])C2([H])[H],0.25048629,0.26544768,0.03080652,0.01756313,0.26155542,0.27676058,0.02482277,0.01148168,0.26155542,0.27676058,0.02482277,0.01148168,0.2576091,0.26756816,0.0166,0.0261
+[H]C#Cc1nc(O[H])c([H])n1[H],0.18431537,0.21826024,0.31986212,3.186e-05,0.18103642,0.1983939,0.32562836,2.067e-05,0.18103642,0.1983939,0.32562836,2.067e-05,0.18157842,0.20369049,0.3483,0.0
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])[H],0.26585149,0.30949541,0.00048157,0.00861934,0.27814641,0.30998934,0.00111744,0.00980918,0.27814641,0.30998934,0.00111744,0.00980918,0.26253351,0.3035384,0.0001,0.0053
+[H]N(C([H])([H])C#N)C([H])([H])C(=O)C([H])([H])[H],0.16836334,0.23395743,1.471e-05,0.00020788,0.15978293,0.20148184,4.127e-05,0.00047529,0.15978293,0.20148184,4.127e-05,0.00047529,0.16370354,0.22348367,0.0,0.0004
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])OC12[H],0.24771284,0.26337237,0.00441475,0.02486877,0.26560313,0.27723558,0.0013941,0.02866063,0.26560313,0.27723558,0.0013941,0.02866063,0.25812359,0.27605726,0.0016,0.0309
+[H]C(=O)C1([H])OC([H])(C([H])([H])[H])C1=O,0.15168924,0.1655203,0.00365771,0.00242012,0.14625096,0.15947979,0.00442786,0.0025356,0.14625096,0.15947979,0.00442786,0.0025356,0.14796013,0.15980077,0.0024,0.0016
+[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]c1nn([H])c([H])c1N1C([H])([H])C1([H])[H],0.21058286,0.23522773,0.05811008,0.00327094,0.21226546,0.24543466,0.06265891,6.242e-05,0.21226546,0.24543466,0.06265891,6.242e-05,0.21459769,0.23675385,0.0734,0.0015
+[H]C1=C(C([H])([H])C#N)C([H])([H])C([H])([H])C1([H])[H],0.26753526,0.27501894,0.19542812,0.1556596,0.24839972,0.26587473,0.22637953,0.02976474,0.24839972,0.26587473,0.22637953,0.02976474,0.24979986,0.26312517,0.2787,0.047
+[H]OC1([H])C([H])([H])C1([H])OC([H])([H])C([H])([H])[H],0.25033727,0.27097591,0.00368327,0.00990879,0.25420428,0.27380422,0.0042643,0.00424773,0.25420428,0.27380422,0.0042643,0.00424773,0.25129924,0.27054118,0.0034,0.0064
+[H]C(=O)C1(OC([H])([H])[H])C([H])([H])C1([H])[H],0.16515348,0.24136652,0.00027611,0.09603898,0.15828636,0.22059742,0.00033285,0.04266028,0.15828636,0.22059742,0.00033285,0.04266028,0.16028953,0.23571752,0.0002,0.0771
+[H]c1nc(OC([H])([H])C([H])([H])[H])n([H])c1[H],0.23133487,0.26233853,1.632e-05,0.00492885,0.24227264,0.24672912,4.82e-06,0.25027326,0.24227264,0.24672912,4.82e-06,0.25027326,0.22696383,0.24048759,0.0001,0.2392
+[H]OC12C3([H])C([H])([H])C1([H])C2([H])C3([H])C([H])([H])[H],0.24236053,0.26173267,0.00317347,0.00841741,0.25989722,0.27868555,0.00731474,0.01347141,0.25989722,0.27868555,0.00731474,0.01347141,0.24264477,0.26326482,0.0028,0.0073
+[H]C1=NC2([H])C([H])(C([H])([H])[H])C2(C([H])([H])[H])O1,0.22881909,0.24330269,0.01843974,0.04503031,0.22289214,0.23836432,0.01051617,0.04973714,0.22289214,0.23836432,0.01051617,0.04973714,0.22618475,0.23858765,0.01,0.0546
+[H]OC([H])([H])C1=C([H])C([H])([H])OC1=O,0.19295932,0.24132598,4.406e-05,0.17890578,0.18418174,0.21901746,9e-08,0.09352402,0.18418174,0.21901746,9e-08,0.09352402,0.19391517,0.23422183,0.0,0.2916
+[H]C(=O)OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.21926099,0.28689032,0.00111012,0.23576542,0.2138158,0.28799478,0.00130358,0.14330138,0.2138158,0.28799478,0.00130358,0.14330138,0.21146664,0.28840503,0.0011,0.1816
+[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]C#CC1=C([H])C(=N[H])OC1([H])[H],0.19733165,0.19866094,0.30464334,0.00134122,0.17573353,0.18041327,0.00116846,0.30495855,0.17573353,0.18041327,0.00116846,0.30495855,0.18828884,0.19035048,0.4724,0.0001
+[H]N1C(=O)OC([H])([H])C([H])([H])C1=O,0.20146441,0.24275855,0.00055369,0.01908735,0.19376568,0.2297995,0.00065432,0.00479777,0.19376568,0.2297995,0.00065432,0.00479777,0.19777017,0.23706255,0.0005,0.0064
+[H]C(=O)C12OC1([H])C1([H])N([H])C21[H],0.1519471,0.18845578,0.00058767,0.03752603,0.14534724,0.17124702,0.00061704,0.00933778,0.14534724,0.17124702,0.00061704,0.00933778,0.14816593,0.18774863,0.0004,0.0288
+[H]C1=C([H])C2([H])C3([H])C([H])([H])C([H])([H])C1([H])C23[H],0.22958136,0.25764131,0.08914226,0.0109451,0.22284683,0.25012515,0.08956886,0.00820194,0.22284683,0.25012515,0.08956886,0.00820194,0.22096634,0.25839186,0.0942,0.0057
+[H]C#CC1([H])C2([H])C(=O)C1([H])C2([H])[H],0.19198261,0.25676938,8.2e-07,0.00034656,0.18562089,0.23883436,2.98e-06,4.139e-05,0.18562089,0.23883436,2.98e-06,4.139e-05,0.18534522,0.23520303,0.0,0.0
+[H]N=C([H])OC([H])([H])C([H])(O[H])C([H])([H])O[H],0.23779669,0.27507246,0.00268087,0.24795034,0.2303606,0.26857113,0.00212472,0.03705333,0.2303606,0.26857113,0.00212472,0.03705333,0.22974943,0.26619006,0.0017,0.0005
+[H]C12OC([H])([H])C([H])(O1)C([H])([H])C2=O,0.1584276,0.24424088,0.00061475,0.05687029,0.15202917,0.22947499,0.00052243,0.03054341,0.15202917,0.22947499,0.00052243,0.03054341,0.15446844,0.24794402,0.0003,0.0328
+[H]c1oc([H])c(N([H])C([H])([H])[H])c1N([H])[H],0.21204332,0.21558565,0.00530958,0.00161598,0.21705466,0.22244221,0.06867211,0.00696125,0.21705466,0.22244221,0.06867211,0.00696125,0.20926536,0.21324164,0.0031,0.0013
+[H]OC1([H])C2([H])N=C(N([H])[H])OC21[H],0.23462933,0.24570179,0.00808277,0.06814215,0.24098032,0.2471214,0.03558454,0.0021645,0.24098032,0.2471214,0.03558454,0.0021645,0.23624304,0.24552592,0.0056,0.0806
+[H]Oc1nc(C([H])([H])[H])n([H])n1,0.23488869,0.25340121,0.09597891,0.00025925,0.23729274,0.24294169,0.10966905,0.00708716,0.23729274,0.24294169,0.10966905,0.00708716,0.24137324,0.24821597,0.1255,0.0004
+[H]C([H])([H])OC([H])([H])C([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.26305743,0.27317925,0.06747889,0.02080678,0.27458496,0.28412393,0.04844095,0.00082234,0.27458496,0.28412393,0.04844095,0.00082234,0.272239,0.27854519,0.0493,0.0183
+[H]N(C(=O)N1C([H])([H])C1([H])[H])C([H])([H])[H],0.2329104,0.26083971,0.00796654,0.00091096,0.23012123,0.26683941,0.00853034,0.16377759,0.23012123,0.26683941,0.00853034,0.16377759,0.23076004,0.26010805,0.0069,0.0022
+[H]C(=O)C1(C([H])([H])[H])OC([H])([H])C([H])=C1[H],0.15445664,0.21792273,0.0036101,0.03277401,0.14610493,0.20067583,0.00617678,0.02630013,0.14610493,0.20067583,0.00617678,0.02630013,0.14987845,0.21593169,0.0038,0.0537
+[H]C(=O)C([H])([H])C1(C([H])([H])[H])OC1([H])C([H])([H])[H],0.15977297,0.25927075,0.00047253,0.02204533,0.15384294,0.22685849,0.00047184,0.01595867,0.15384294,0.22685849,0.00047184,0.01595867,0.15464484,0.25659114,0.0003,0.0246
+[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]OC12C([H])([H])N=C3OC1([H])C32[H],0.12993881,0.1524845,0.01030413,0.00294601,0.12872954,0.15103137,0.00972692,0.00166108,0.12872954,0.15103137,0.00972692,0.00166108,0.12981699,0.15918338,0.0104,0.0025
+[H]C#CC1([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.2682155,0.27044219,0.03758729,0.05271188,0.24749144,0.25635881,0.00272221,0.00565733,0.24749144,0.25635881,0.00272221,0.00565733,0.24179586,0.25053118,0.0004,0.001
+[H]OC([H])([H])C1([H])C([H])([H])C1(O[H])C([H])=O,0.16071086,0.24830442,9.176e-05,0.19271418,0.15658103,0.21462933,0.00010934,0.00111317,0.15658103,0.21462933,0.00010934,0.00111317,0.15716216,0.24149819,0.0001,0.1617
+[H]OC([H])([H])C1([H])C2([H])N=C([H])OC21[H],0.23174736,0.24463917,0.01632955,0.04252482,0.2260675,0.23397005,0.00850536,0.03436445,0.2260675,0.23397005,0.00850536,0.03436445,0.2286837,0.23921973,0.0078,0.0523
+[H]N([H])C(=O)C1([H])N2C([H])([H])C2([H])C1([H])[H],0.20886992,0.25266806,0.00120883,0.00656604,0.2049553,0.23916514,0.00184812,0.00144971,0.2049553,0.23916514,0.00184812,0.00144971,0.20642464,0.25284271,0.0009,0.0034
+[H]c1c(C([H])([H])[H])nn([H])c1C#N,0.21449396,0.23640669,0.05883299,0.32553606,0.21362856,0.22180077,0.08752503,0.00302391,0.21362856,0.22180077,0.08752503,0.00302391,0.21552744,0.22155801,0.1711,0.1841
+[H]C([H])([H])OC1(C([H])([H])[H])OC([H])([H])C([H])([H])C1([H])[H],0.28397504,0.29045631,0.00601146,0.00717108,0.29630298,0.30098188,0.00430185,0.00517865,0.29630298,0.30098188,0.00430185,0.00517865,0.29504196,0.29811053,0.0027,0.0057
+[H]OC1([H])C([H])([H])C2([H])OC([H])([H])C([H])([H])C12[H],0.25579342,0.26575139,0.01137028,0.01553112,0.26195208,0.27006633,0.00931156,0.01199845,0.26195208,0.27006633,0.00931156,0.01199845,0.26140163,0.27167306,0.011,0.0107
+[H]OC12C([H])([H])C3(O[H])C1([H])OC23[H],0.23267009,0.25325798,0.00032694,0.00028201,0.24939604,0.26950107,0.00074673,1.446e-05,0.24939604,0.26950107,0.00074673,1.446e-05,0.2453826,0.2573004,0.0004,0.0017
+[H]C([H])([H])N1C([H])([H])C2(C([H])([H])[H])OC([H])([H])C12[H],0.22897432,0.23394015,0.02156862,0.03172674,0.24521243,0.24830022,0.00733898,0.03584069,0.24521243,0.24830022,0.00733898,0.03584069,0.23663993,0.24484606,0.0112,0.0332
+[H]C([H])([H])C12N(C(=O)C1([H])[H])C2([H])[H],0.18583417,0.23655635,0.00203787,0.00418731,0.17975033,0.22511771,0.00160166,0.00178752,0.17975033,0.22511771,0.00160166,0.00178752,0.18171439,0.23231454,0.0012,0.0016
+[H]C(=O)C(C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H],0.16138222,0.20758773,0.00100954,0.00506413,0.15572187,0.19545795,0.00119374,0.00677285,0.15572187,0.19545795,0.00119374,0.00677285,0.15677997,0.20460554,0.0005,0.0041
+[H]C1([H])OC2([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.24545329,0.29026383,0.00068839,0.00429212,0.25657577,0.2879263,0.00178553,0.00416259,0.25657577,0.2879263,0.00178553,0.00416259,0.25803906,0.29384393,0.0019,0.0142
+[H]N(C([H])([H])[H])C([H])(C#N)C1([H])C([H])([H])C1([H])[H],0.24516463,0.27065593,0.00521778,0.00444726,0.23984841,0.24803642,0.01327607,0.00351314,0.23984841,0.24803642,0.01327607,0.00351314,0.24294979,0.2641762,0.0057,0.0021
+[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]C([H])([H])C1([H])C(=O)C([H])([H])C([H])([H])C1([H])[H],0.16023514,0.25463047,0.0001042,0.01374769,0.15731843,0.27130494,0.00012121,0.00672015,0.15731843,0.27130494,0.00012121,0.00672015,0.1580809,0.2657013,0.0001,0.0113
+[H]N=c1oc([H])noc1=O,0.17477185,0.2064047,7.73e-06,0.00501388,0.16633526,0.19187414,0.00014929,0.00504936,0.16633526,0.19187414,0.00014929,0.00504936,0.17179942,0.19638104,0.0,0.004
+[H]C1([H])OC([H])([H])C([H])(C#N)C([H])([H])O1,0.29498145,0.30762375,0.00368048,0.00043486,0.2751685,0.28075921,0.00124515,0.0534702,0.2751685,0.28075921,0.00124515,0.0534702,0.27700539,0.28634339,0.0002,0.0203
+[H]C#CC1([H])C([H])([H])C([H])([H])OC1([H])C([H])([H])[H],0.26220106,0.26779005,0.01340198,0.00030585,0.24680757,0.25689151,9.111e-05,0.00399494,0.24680757,0.25689151,9.111e-05,0.00399494,0.24022667,0.24910163,0.0,0.0023
+[H]C([H])(C#N)C12OC([H])([H])C1([H])C2([H])[H],0.25916253,0.27021853,0.01220293,0.00085323,0.25357379,0.26607333,0.00687598,0.00941785,0.25357379,0.26607333,0.00687598,0.00941785,0.2654367,0.27188988,0.0118,0.0017
+[H]C([H])([H])C12OC3([H])C([H])([H])C1([H])C([H])([H])C32[H],0.26571962,0.2675321,0.01559014,0.01347299,0.28361886,0.29045046,0.01328813,0.00770198,0.28361886,0.29045046,0.01328813,0.00770198,0.27971749,0.28657124,0.0088,0.0177
+[H]N1C([H])([H])C12C([H])([H])OC2([H])C#N,0.23856469,0.24847106,0.00238508,0.0086096,0.22796004,0.23544361,0.00071943,0.01689639,0.22796004,0.23544361,0.00071943,0.01689639,0.23969012,0.24552592,0.0015,0.0078
+[H]C(=O)C1(C([H])=O)N([H])C([H])([H])C1([H])[H],0.1489737,0.16452998,0.00235638,0.00086853,0.13941529,0.15829733,0.0037439,0.00065192,0.13941529,0.15829733,0.0037439,0.00065192,0.14484747,0.15958395,0.0015,0.0006
+[H]OC([H])([H])C1([H])OC2(C([H])([H])[H])C([H])([H])C12[H],0.25626593,0.26997467,0.01072291,0.00253633,0.26640189,0.28363723,0.00773303,0.0076948,0.26640189,0.28363723,0.00773303,0.0076948,0.26262905,0.27771833,0.0095,0.0055
+[H]N1C([H])([H])C12C([H])([H])C1([H])OC12C([H])([H])[H],0.25193333,0.27361738,0.00508591,0.00218335,0.25927639,0.281662,0.00291044,0.0041349,0.25927639,0.281662,0.00291044,0.0041349,0.25425756,0.28516374,0.0049,0.0018
+[H]ON=c1c([H])c([H])n([H])c([H])c1[H],0.14901833,0.18792736,0.01905349,0.4502485,0.14193723,0.18809865,0.00910507,0.34776906,0.14193723,0.18809865,0.00910507,0.34776906,0.15102503,0.18813817,0.0162,0.4037
+[H]OC1([H])C([H])([H])N([H])C(=O)C1([H])C([H])([H])[H],0.21613336,0.25812019,0.00025747,0.0206438,0.21377603,0.26485411,0.00061833,0.00940224,0.21377603,0.26485411,0.00061833,0.00940224,0.21330411,0.26046452,0.0003,0.0069
+[H]C([H])([H])C([H])([H])C1([H])OC([H])([H])C([H])(C([H])([H])[H])O1,0.27984139,0.29224971,0.03569477,0.03107815,0.29091285,0.30308755,0.03390325,0.03311923,0.29091285,0.30308755,0.03390325,0.03311923,0.28791626,0.30003619,0.035,0.0281
+[H]C(=O)C1([H])C2([H])OC1([H])C([H])=C2[H],0.15038046,0.19067355,0.00059528,0.00325022,0.14229718,0.18425862,0.00061015,0.00428518,0.14229718,0.18425862,0.00061015,0.00428518,0.14661143,0.20095634,0.0008,0.0073
+[H]OC([H])([H])C1=C([H])C([H])([H])OC1([H])[H],0.24082689,0.26069861,0.10535322,0.02607907,0.22590551,0.25830441,0.11334605,0.01460169,0.22590551,0.25830441,0.11334605,0.01460169,0.23973055,0.25399664,0.1976,0.0125
+[H]C(=O)C1([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.15531209,0.19824485,0.00014605,0.00265894,0.14775593,0.17383362,0.00014722,0.00068536,0.14775593,0.17383362,0.00014722,0.00068536,0.15058036,0.19285311,0.0001,0.0015
+[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([H])OC1([H])C#N,0.25125442,0.25933082,0.0118152,0.04892914,0.22669884,0.23567335,0.00840071,0.04725898,0.22669884,0.23567335,0.00840071,0.04725898,0.22369314,0.23651866,0.0061,0.0024
+[H]C([H])([H])N1C([H])(C([H])([H])[H])C1([H])C([H])([H])C#N,0.23811255,0.26119532,0.01464463,0.00415078,0.23670799,0.24283844,0.00541169,0.00103296,0.23670799,0.24283844,0.00541169,0.00103296,0.24633808,0.26433422,0.0108,0.0019
+[H]OC(C(=O)C([H])=O)(C([H])([H])[H])C([H])([H])[H],0.10232149,0.16697253,0.00042539,0.00016196,0.0895775,0.14918794,0.00033121,0.00038008,0.0895775,0.14918794,0.00033121,0.00038008,0.0978561,0.16080402,0.0004,0.0001
+[H]c1noc([H])c1[H],0.24335983,0.24997668,0.07838544,0.00638845,0.23942521,0.24774718,0.00695404,0.09869036,0.23942521,0.24774718,0.00695404,0.09869036,0.23908744,0.2438869,0.106,0.0054
+[H]c1nn([H])c(OC([H])([H])C([H])([H])[H])c1[H],0.23377632,0.23924354,0.0084275,0.13993985,0.23923455,0.24653932,0.00693033,0.16777703,0.23923455,0.24653932,0.00693033,0.16777703,0.23297235,0.24023401,0.0074,0.1804
+[H]C#CC1([H])C(=O)N([H])C([H])([H])C1([H])[H],0.21300938,0.25773988,0.00560566,0.00635632,0.20769734,0.23995592,0.00947744,0.00052455,0.20769734,0.23995592,0.00947744,0.00052455,0.20891991,0.23771669,0.0061,0.0003
+[H]C([H])([H])OC1([H])C2([H])OC1([H])C2([H])C([H])([H])[H],0.24765729,0.2675255,0.00850371,0.01373332,0.26924306,0.28107112,0.0031854,0.02078481,0.26924306,0.28107112,0.0031854,0.02078481,0.26370581,0.28107354,0.0031,0.0244
+[H]N([H])C(=O)C1(C([H])([H])[H])C([H])([H])OC1([H])[H],0.21249178,0.24990693,0.00138051,0.0023582,0.2098441,0.24505844,0.00223096,0.0002682,0.2098441,0.24505844,0.00223096,0.0002682,0.20979455,0.25633757,0.0014,0.001
+[H]OC([H])(C([H])=O)C([H])([H])C#CC([H])([H])[H],0.16889284,0.23978821,0.00016366,0.04255676,0.16334404,0.19873626,0.00055669,0.02643705,0.16334404,0.19873626,0.00055669,0.02643705,0.16403061,0.22306473,0.0002,0.0326
+[H]C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.21909592,0.28861711,0.00114792,0.20991364,0.21383821,0.29391345,0.00140128,0.14136661,0.21383821,0.29391345,0.00140128,0.14136661,0.21135272,0.29101423,0.0012,0.1655
+[H]C1([H])OC2([H])C(=O)OC12[H],0.20202397,0.25347545,0.0029997,0.01400135,0.1949646,0.24606982,0.00341914,0.00567256,0.1949646,0.24606982,0.00341914,0.00567256,0.19824424,0.25372469,0.0018,0.0073
+[H]OC([H])([H])C1([H])C2([H])OC([H])([H])OC21[H],0.27297775,0.2805078,0.00296469,0.01201736,0.27970645,0.29051173,0.00208798,0.01416887,0.27970645,0.29051173,0.00208798,0.01416887,0.27670405,0.28398409,0.0015,0.0153
+[H]c1nnn([H])c1C1([H])C([H])([H])C1([H])[H],0.2256655,0.23468359,0.00683326,0.13701229,0.2126934,0.2380253,0.00773767,0.26093511,0.2126934,0.2380253,0.00773767,0.26093511,0.21801537,0.23459299,0.0082,0.2651
+[H]ON=C1C([H])([H])N(C([H])([H])[H])C1([H])C([H])([H])[H],0.20786614,0.2312575,0.00375979,0.00349942,0.19434006,0.22189335,0.00159454,0.00358738,0.19434006,0.22189335,0.00159454,0.00358738,0.212367,0.22760327,0.0051,0.0042
+[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
+[H]C(=O)C1([H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.16533643,0.25687849,9.575e-05,0.24568386,0.15929327,0.24517748,0.00011945,0.15891914,0.15929327,0.24517748,0.00011945,0.15891914,0.16078197,0.25145358,0.0,0.2199
+[H]N=C1N(C([H])([H])[H])C(C([H])([H])[H])=NC1([H])[H],0.20352737,0.21109397,0.17326299,0.00023523,0.20425906,0.20754353,0.00057894,0.1273029,0.20425906,0.20754353,0.00057894,0.1273029,0.20791666,0.21194438,0.1413,0.0003
+[H]C([H])([H])C(=O)C1([H])OC([H])([H])C1=O,0.16201556,0.17113008,0.00618365,0.00017736,0.1548402,0.16497509,0.00743281,0.00031104,0.1548402,0.16497509,0.00743281,0.00031104,0.15838224,0.16577253,0.0034,0.0001
+[H]C(=O)C([H])([H])c1nc([H])c([H])o1,0.16293546,0.23516906,0.00141041,0.21572197,0.15649476,0.20732335,0.002901,0.05084294,0.15649476,0.20732335,0.002901,0.05084294,0.15705192,0.22382177,0.0014,0.1844
+[H]c1c(N([H])[H])nnn1[H],0.20519801,0.22708881,0.05841374,0.00857892,0.20463336,0.21510736,0.05819449,0.01272149,0.20463336,0.21510736,0.05819449,0.01272149,0.20656061,0.21895983,0.074,0.0112
+[H]OC([H])([H])C1([H])OC([H])([H])C2([H])N([H])C12[H],0.24807668,0.2751406,0.00825066,0.02061679,0.25462476,0.28029976,0.00450227,0.02027706,0.25462476,0.28029976,0.00450227,0.02027706,0.24890318,0.27859664,0.0059,0.0096
+[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]C1([H])OC2([H])OC([H])([H])C3([H])C1([H])C23[H],0.27665816,0.29991082,0.00126908,0.00386104,0.28289761,0.30141039,0.00284817,0.00377998,0.28289761,0.30141039,0.00284817,0.00377998,0.28993748,0.30045146,0.004,0.0044
+[H]OC1([H])C([H])([H])OC1([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.25495443,0.25904183,0.00427179,0.00564983,0.2649579,0.27301904,0.00515944,0.00446157,0.2649579,0.27301904,0.00515944,0.00446157,0.25882182,0.26552858,0.0032,0.0041
+[H]OC1([H])C([H])([H])C2([H])OC([H])([H])C12O[H],0.24909913,0.2596893,0.00326468,0.00205124,0.26186556,0.26865943,0.00084666,0.00199853,0.26186556,0.26865943,0.00084666,0.00199853,0.25564668,0.26236446,0.0023,0.0016
+[H]C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.27981499,0.2834156,0.00460545,0.00261189,0.28462843,0.2886284,0.00381325,0.00360214,0.28462843,0.2886284,0.00381325,0.00360214,0.27867748,0.28230097,0.0024,0.003
+[H]OC1([H])C([H])([H])OC([H])([H])C1([H])O[H],0.25778484,0.27692146,0.00446537,0.00571739,0.26330113,0.28136146,0.00437253,0.01353051,0.26330113,0.28136146,0.00437253,0.01353051,0.25872995,0.28118011,0.0041,0.0084
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1(C#N)C([H])([H])[H],0.30281213,0.31330416,0.0004906,0.01406766,0.2773233,0.28962852,0.00021615,0.01469659,0.2773233,0.28962852,0.00021615,0.01469659,0.27476001,0.28576643,0.0001,0.0142
+[H]C1=C2C([H])([H])C3([H])C([H])([H])C([H])(C1([H])[H])C23[H],0.2091779,0.25656081,0.09326329,0.01102397,0.20237154,0.24960019,0.10483775,0.00101208,0.20237154,0.24960019,0.10483775,0.00101208,0.19987591,0.25553276,0.1086,0.0059
+[H]OC([H])(c1nn([H])nc1[H])C([H])([H])[H],0.23260818,0.24555223,0.08025591,0.00100429,0.22854464,0.23675803,0.02537807,0.01912407,0.22854464,0.23675803,0.02537807,0.01912407,0.23861704,0.23953945,0.0726,0.0446
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N1C([H])([H])C1([H])[H],0.26175062,0.27727978,0.05746633,0.00526711,0.27183222,0.28311207,0.03571272,0.03612311,0.27183222,0.28311207,0.03571272,0.03612311,0.27042726,0.28107354,0.0363,0.0098
+[H]C1([H])C(=O)C2(C#N)C([H])([H])C12[H],0.1747022,0.24894324,0.00053307,0.01770182,0.16860651,0.22982119,0.00057845,0.0237489,0.16860651,0.22982119,0.00057845,0.0237489,0.16945849,0.23736757,0.0005,0.0245
+[H]C([H])([H])C#CC#CC#CC([H])([H])[H],0.16703885,0.17348144,0.0,0.00032228,0.13695333,0.14305472,0.0,0.00041789,0.13695333,0.14305472,0.0,0.00041789,0.13835019,0.14378541,0.0,0.0003
+[H]ON=C1C([H])([H])C2([H])C([H])([H])C12O[H],0.22957092,0.24238819,0.0649637,0.22163182,0.2206071,0.23859519,0.03016927,0.20110997,0.2206071,0.23859519,0.03016927,0.20110997,0.2260304,0.24179586,0.041,0.2139
+[H]C([H])([H])N1C([H])([H])C(=O)C12C([H])([H])C2([H])[H],0.16627745,0.17993963,1.599e-05,0.0158516,0.16092555,0.16664167,8.457e-05,0.00949099,0.16092555,0.16664167,8.457e-05,0.00949099,0.16204983,0.18323949,0.0,0.0134
+[H]ON=C1C([H])([H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.21703197,0.23130859,0.00778365,0.01247022,0.20173489,0.22122994,0.00521748,0.00588803,0.20173489,0.22122994,0.00521748,0.00588803,0.21802272,0.22843748,0.0081,0.0127
+[H]C1=C(N([H])[H])C([H])([H])N(C([H])([H])[H])C1=O,0.19456727,0.19564203,0.03396037,0.04312885,0.18814064,0.19427357,0.00057759,0.07025313,0.18814064,0.19427357,0.00057759,0.07025313,0.19839123,0.19991266,0.0871,0.0153
+[H]OC([H])(C#N)C1(C([H])([H])[H])OC1([H])[H],0.2641985,0.29432905,0.02242171,0.00068622,0.25414487,0.27545586,0.00611352,0.02293548,0.25414487,0.27545586,0.00611352,0.02293548,0.26371683,0.2762998,0.0078,0.0096
+[H]C([H])(C#N)C1([H])N2C([H])([H])C1([H])C2([H])[H],0.25352115,0.26166501,0.0023062,0.01786884,0.25122955,0.26404059,0.00759918,0.00173326,0.25122955,0.26404059,0.00759918,0.00173326,0.26294142,0.27160324,0.0047,0.0169
+[H]N1C2([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])C12[H],0.24821639,0.2687481,0.00922629,0.02248291,0.25557392,0.2756391,0.01013571,0.01601918,0.25557392,0.2756391,0.01013571,0.01601918,0.24895463,0.27602418,0.0064,0.0237
+[H]C1=C([H])C2(C(=O)C1([H])[H])C([H])([H])C2([H])[H],0.16423768,0.21753315,5.11e-06,0.03059347,0.16164107,0.19795724,4.35e-06,0.01291928,0.16164107,0.19795724,4.35e-06,0.01291928,0.1622887,0.20813715,0.0,0.019
+[H]OC([H])([H])C12OC([H])([H])C1(O[H])C2([H])[H],0.24313092,0.25388772,0.00162142,0.0548442,0.25565119,0.26654178,0.01212201,0.0444321,0.25565119,0.26654178,0.01212201,0.0444321,0.2491053,0.25905702,0.0028,0.0479
+[H]C1(C#N)C2([H])C3([H])OC3([H])C12[H],0.24365562,0.26315131,0.0019774,0.00457128,0.23504989,0.26161405,0.00041506,0.00211396,0.23504989,0.26161405,0.00041506,0.00211396,0.24070441,0.26468334,0.0005,0.0015
+[H]OC([H])([H])C1([H])N=C([H])OC1([H])C([H])([H])[H],0.24748362,0.24831317,0.03293253,0.09517931,0.23906007,0.24329757,0.02359303,0.04935564,0.23906007,0.24329757,0.02359303,0.04935564,0.24071176,0.24753611,0.0051,0.1143
+[H]C([H])([H])C1([H])OC1(C([H])([H])[H])C([H])([H])[H],0.28063242,0.30829943,0.01789744,0.00044202,0.29799697,0.30688307,0.01409322,0.00318628,0.29799697,0.30688307,0.01409322,0.00318628,0.29722487,0.31183273,0.0195,0.0116
+[H]OC1([H])C([H])([H])C12N([H])C(=O)C2([H])[H],0.22579839,0.25832581,0.00077298,0.05507621,0.2209345,0.26313052,0.00112374,0.09739401,0.2209345,0.26313052,0.00112374,0.09739401,0.21923545,0.25890635,0.0007,0.0064
+[H]N([H])C1([H])C2([H])OC([H])([H])C21C#N,0.22853731,0.24360677,0.00782594,0.02097686,0.21758713,0.23327427,0.0068644,0.01022636,0.21758713,0.23327427,0.0068644,0.01022636,0.22800016,0.23578367,0.0117,0.0007
+[H]C([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.33547127,0.34071387,0.0,0.0,0.33490395,0.34147637,0.0,0.0,0.33490395,0.34147637,0.0,0.0,0.32958265,0.33414692,0.0,0.0
+[H]C1([H])C([H])([H])C2(C#N)C([H])([H])C1([H])C2([H])[H],0.29707778,0.30929313,0.0001193,0.01145414,0.27188629,0.28488896,9.513e-05,0.00571423,0.27188629,0.28488896,9.513e-05,0.00571423,0.26942033,0.28100372,0.0001,0.0062
+[H]OC12C([H])([H])OC([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26462768,0.27416063,0.02159746,0.03137324,0.28013301,0.28294012,0.01148494,0.02626077,0.28013301,0.28294012,0.01148494,0.02626077,0.26657226,0.27233823,0.0147,0.0233
+[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]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]C12OC1([H])C1(C#N)OC21[H],0.22656983,0.23633313,0.03903992,0.01174983,0.22033795,0.22672476,0.02848676,0.0053813,0.22033795,0.22672476,0.02848676,0.0053813,0.22614065,0.23634226,0.0334,0.0027
+[H]C1=C([H])C([H])(C([H])([H])C#N)OC1([H])[H],0.23154455,0.26681069,0.07902316,0.00719746,0.21960719,0.2596706,0.08718946,0.01447158,0.21960719,0.2596706,0.08718946,0.01447158,0.23360076,0.26542935,0.1338,0.0058
+[H]N1C2([H])C1([H])C1(C([H])([H])[H])N([H])C21C([H])([H])[H],0.24926636,0.2696468,0.00579518,0.05868774,0.26249977,0.28266576,0.00335558,0.01052659,0.26249977,0.28266576,0.00335558,0.01052659,0.24950954,0.27778815,0.0049,0.0326
+[H]OC1([H])C([H])(C([H])([H])[H])OC1(C([H])([H])[H])C([H])([H])[H],0.25427452,0.25797702,0.01223593,0.00100841,0.26741502,0.27178511,0.00598134,0.00229206,0.26741502,0.27178511,0.00598134,0.00229206,0.25896882,0.27196338,0.0017,0.0085
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.27037771,0.30493264,0.04524968,0.01263588,0.28362681,0.30138391,0.06552466,0.00737807,0.28362681,0.30138391,0.06552466,0.00737807,0.27593231,0.30087775,0.0472,0.0074
+[H]C#CC([H])(N([H])[H])C([H])(C#N)N([H])[H],0.24989848,0.26018452,0.00742647,0.04656616,0.23979849,0.24092167,0.0072217,0.00507432,0.23979849,0.24092167,0.0072217,0.00507432,0.23910581,0.2438428,0.0007,0.0079
+[H]N1C([H])([H])C12C([H])([H])C(=O)C([H])([H])C2([H])[H],0.16042941,0.24603959,0.00050492,0.01905251,0.15648579,0.21351576,0.00059494,0.00658077,0.15648579,0.21351576,0.00059494,0.00658077,0.15810662,0.24437199,0.0003,0.0135
+[H]C1=C2C([H])([H])C([H])([H])C2([H])C([H])([H])OC1([H])[H],0.2427312,0.26204315,0.02356125,0.31026029,0.23468143,0.24991031,0.03000467,0.28281545,0.23468143,0.24991031,0.03000467,0.28281545,0.24910898,0.2506451,0.2528,0.1007
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])C2([H])C([H])([H])C([H])([H])C21[H],0.27779584,0.28628871,0.0144569,0.02267534,0.28439981,0.29653738,0.00790327,0.02260982,0.28439981,0.29653738,0.00790327,0.02260982,0.27758235,0.28829846,0.0049,0.0285
+[H]C([H])([H])C([H])([H])C(=O)N1C([H])([H])C1([H])C([H])([H])[H],0.19809919,0.24902148,0.00422758,0.1928685,0.19550886,0.25661568,0.00247549,0.18690806,0.19550886,0.25661568,0.00247549,0.18690806,0.19591433,0.25559523,0.0025,0.1706
+[H]C([H])([H])C1([H])C([H])([H])C(=O)C1([H])C#N,0.16525726,0.26020585,0.00012871,0.05862468,0.15960367,0.24700542,0.00023988,0.01844709,0.15960367,0.24700542,0.00023988,0.01844709,0.16033731,0.25527184,0.0001,0.0199
+[H]C1([H])OC2([H])OC([H])(C1([H])[H])C([H])([H])C2([H])[H],0.27047475,0.28570576,0.00898918,0.01310454,0.282223,0.29535052,0.00639042,0.00763059,0.282223,0.29535052,0.00639042,0.00763059,0.28457208,0.29592027,0.0065,0.0081
+[H]C([H])([H])OC([H])([H])C1([H])N2C([H])([H])C2([H])C1([H])[H],0.26094927,0.2676611,0.00746291,0.00724907,0.27257739,0.27764844,0.00574173,0.00809949,0.27257739,0.27764844,0.00574173,0.00809949,0.26651713,0.27670772,0.0087,0.005
+[H]c1noc(=O)c(F)c1[H],0.15725639,0.18473019,0.00074969,0.10121464,0.14990877,0.1794883,0.00046863,0.09966441,0.14990877,0.1794883,0.00046863,0.09966441,0.16256064,0.18104923,0.0008,0.1138
+[H]C#CC#CC1([H])C([H])([H])OC1([H])[H],0.19943228,0.20822521,1.545e-05,0.00393492,0.17188487,0.18021765,1.795e-05,0.00228395,0.17188487,0.18021765,1.795e-05,0.00228395,0.17096154,0.1783702,0.0,0.0024
+[H]N=C(C(=O)N([H])[H])N([H])C([H])=O,0.17127755,0.19217046,0.00209414,0.00064718,0.16007297,0.18356453,0.0025777,0.00015483,0.16007297,0.18356453,0.0025777,0.00015483,0.16767247,0.18995359,0.0021,0.0004
+[H]N([H])C(=O)C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.21009167,0.25622584,0.00043693,0.03438711,0.20781488,0.26345429,0.00056034,0.19068913,0.20781488,0.26345429,0.00056034,0.19068913,0.20938296,0.26243061,0.0004,0.1757
+[H]N1C([H])([H])C1([H])C#CC1([H])N([H])C1([H])[H],0.23784383,0.24438896,0.00883982,0.11655384,0.21679798,0.22440877,0.00343824,0.10187711,0.21679798,0.22440877,0.00343824,0.10187711,0.21865849,0.22585768,0.0055,0.0758
+[H]N([H])C(=O)N([H])C1([H])C([H])([H])OC1([H])[H],0.24987542,0.25119886,0.00460677,0.0019677,0.24911362,0.26263314,0.00110458,0.00436719,0.24911362,0.26263314,0.00110458,0.00436719,0.24750303,0.24924127,0.0008,0.0016
+[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]N=c1n([H])c([H])c([H])c(=O)n1[H],0.18797166,0.22383533,0.09392327,0.00104236,0.17702438,0.17893051,0.00012747,0.04855265,0.17702438,0.17893051,0.00012747,0.04855265,0.18733336,0.18755018,0.1012,0.0
+[H]C1([H])N(C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])[H])C1([H])[H],0.2602224,0.27384287,0.04915842,0.00813785,0.27052714,0.28326978,0.04019325,0.00964378,0.27052714,0.28326978,0.04019325,0.00964378,0.26843912,0.27731776,0.0325,0.0111
+[H]C#CC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])O[H],0.26708752,0.2744639,0.00011833,0.00599959,0.24642399,0.25412942,2.458e-05,0.00475012,0.24642399,0.25412942,2.458e-05,0.00475012,0.24085875,0.24937357,0.0001,0.002
+[H]OC([H])([H])C1([H])OC1([H])[H],0.28038788,0.29846955,0.00129392,0.034411,0.29038603,0.30720007,0.00054301,0.0057679,0.29038603,0.30720007,0.00054301,0.0057679,0.27875098,0.30225585,0.0022,0.0154
+[H]c1c(C([H])([H])[H])nn(C([H])([H])C([H])([H])[H])c1[H],0.23134578,0.26141442,0.10495555,0.03333663,0.23929789,0.25455207,0.13963074,0.00527153,0.23929789,0.25455207,0.13963074,0.00527153,0.23527653,0.25108242,0.143,0.053
+[H]OC([H])([H])C#CC([H])(O[H])C([H])([H])O[H],0.25767559,0.26314004,0.00074467,0.00749485,0.23322142,0.24025281,0.0002446,0.0073124,0.23322142,0.24025281,0.0002446,0.0073124,0.23207934,0.2395468,0.0001,0.0021
+[H]OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26439749,0.31768149,0.00068995,0.01134043,0.27759917,0.2978963,0.00056778,0.00485118,0.27759917,0.2978963,0.00056778,0.00485118,0.2616405,0.31028925,0.0002,0.0069
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])N([H])C1([H])C([H])([H])[H],0.25035095,0.26171473,0.00805084,0.00822856,0.26005166,0.27341908,0.00889581,0.00030006,0.26005166,0.27341908,0.00889581,0.00030006,0.25271409,0.26480461,0.0043,0.0049
+[H]N1C2([H])C1([H])C1([H])C([H])(C([H])([H])C([H])([H])[H])C21[H],0.21904348,0.22988179,0.00363303,0.00010115,0.22932052,0.23672132,0.00254775,0.00059269,0.22932052,0.23672132,0.00254775,0.00059269,0.22217172,0.23249093,0.0034,0.0001
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])N3C([H])(C2([H])[H])C31[H],0.25710681,0.27695567,0.01620558,0.00861678,0.27532167,0.29438495,0.00829534,0.00323395,0.27532167,0.29438495,0.00829534,0.00323395,0.26933581,0.28629194,0.0155,0.0055
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C12N([H])C2([H])[H],0.25093792,0.25834568,0.01507604,0.00308969,0.25872759,0.26831884,0.01451219,0.00102911,0.25872759,0.26831884,0.01451219,0.00102911,0.25182475,0.26122523,0.0119,0.0015
+[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]C([H])([H])C1([H])OC2([H])C3([H])C([H])([H])C1([H])C23[H],0.25069104,0.26613119,0.012685,0.00689879,0.26399606,0.28706451,0.00749678,0.02614091,0.26399606,0.28706451,0.00749678,0.02614091,0.26367273,0.27976894,0.0111,0.01
+[H]C#CC#CC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.20267488,0.21104426,3.4e-07,0.0011936,0.17526661,0.18310587,1.04e-06,0.00097289,0.17526661,0.18310587,1.04e-06,0.00097289,0.17396028,0.18083608,0.0,0.0007
+[H]C#CC#CC([H])(OC([H])([H])[H])C([H])([H])[H],0.19963192,0.21073846,0.00011588,0.00143579,0.17134695,0.18231941,0.00016973,0.00099273,0.17134695,0.18231941,0.00016973,0.00099273,0.17020083,0.18024442,0.0001,0.0007
+[H]OC1([H])C([H])([H])C([H])([H])C([H])(O[H])C1([H])[H],0.2625298,0.26558791,0.00510718,0.00558243,0.27491374,0.27758551,0.00367258,0.00593113,0.27491374,0.27758551,0.00367258,0.00593113,0.26203371,0.26545508,0.0037,0.0033
+[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.2744783,0.31540309,0.02249796,0.00246771,0.2848999,0.2861924,0.0219645,0.00050305,0.2848999,0.2861924,0.0219645,0.00050305,0.2751422,0.28202535,0.0176,0.0002
+[H]C1=NC([H])([H])C([H])([H])N([H])C(=O)O1,0.21619459,0.24712407,0.00349523,0.02606815,0.20515825,0.23894621,0.00291142,0.01284011,0.20515825,0.23894621,0.00291142,0.01284011,0.20806733,0.24236915,0.003,0.0141
+[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]C(=O)C1=NC2([H])C([H])([H])C2([H])O1,0.14069328,0.17960885,0.00040103,0.00937466,0.13071227,0.16270249,0.00019446,0.005875,0.13071227,0.16270249,0.00019446,0.005875,0.13438493,0.17491576,0.0003,0.0069
+[H]OC([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.2645822,0.31094086,0.01489905,0.00080464,0.2783244,0.31176377,0.00840529,0.00340492,0.2783244,0.31176377,0.00840529,0.00340492,0.26680378,0.31139173,0.0107,0.0012
+[H]ON=C1C([H])(O[H])C([H])([H])C1([H])C([H])([H])[H],0.2137394,0.24448359,0.00491197,0.17639052,0.2034383,0.23350412,0.00221575,0.01881281,0.2034383,0.23350412,0.00221575,0.01881281,0.21154382,0.24550387,0.003,0.1388
+[H]N(C([H])([H])[H])C([H])(C#N)C1([H])N([H])C1([H])[H],0.2480079,0.27074322,0.00702369,0.0014046,0.24324223,0.25115537,0.01181423,0.00258358,0.24324223,0.25115537,0.01181423,0.00258358,0.2462462,0.26774456,0.0075,0.0007
+[H]C#CC([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.25681797,0.27044402,0.00385926,0.01258541,0.23563814,0.25711807,0.00105919,0.00651088,0.23563814,0.25711807,0.00105919,0.00651088,0.23142153,0.24995054,0.0003,0.0042
+[H]C(=O)C([H])([H])C([H])([H])N([H])C([H])([H])C#N,0.16194849,0.24467441,0.00012164,0.00218117,0.15648346,0.20559453,7.415e-05,0.00188116,0.15648346,0.20559453,7.415e-05,0.00188116,0.15656315,0.23960928,0.0001,0.001
+[H]C(=O)C1(OC([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.16515317,0.24000983,0.00025096,0.08732343,0.15840939,0.22003749,0.00027876,0.03747065,0.15840939,0.22003749,0.00027876,0.03747065,0.16041081,0.23538678,0.0002,0.0719
+[H]N(c1noc(=O)n1[H])C([H])([H])[H],0.22767619,0.24524872,0.00716857,0.01475817,0.23586491,0.25369623,0.01317005,0.00108143,0.23586491,0.25369623,0.01317005,0.00108143,0.23015,0.24682317,0.0075,0.004
+[H]OC1(C([H])([H])[H])C2([H])OC([H])(C([H])([H])[H])C21[H],0.24328743,0.25120853,0.00727606,0.00646556,0.2550093,0.26297169,0.00711135,0.00724909,0.2550093,0.26297169,0.00711135,0.00724909,0.24664677,0.25801334,0.0062,0.0041
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.31131675,0.31441174,0.00154683,0.00791991,0.31418766,0.3183095,0.00185684,0.0069553,0.31418766,0.3183095,0.00185684,0.0069553,0.30844076,0.31216347,0.0021,0.0062
+[H]C1([H])C(=O)C2([H])N1C([H])([H])C2([H])[H],0.15989662,0.18075468,0.00039905,0.0010168,0.15493818,0.16803335,0.0003805,0.0012132,0.15493818,0.16803335,0.0003805,0.0012132,0.15575834,0.18682622,0.0003,0.0014
+[H]N1C(=O)N([H])C2([H])C1([H])C2([H])C([H])([H])[H],0.2344696,0.25067863,0.00653326,0.00061738,0.24224846,0.25206535,0.00920489,0.00708876,0.24224846,0.25206535,0.00920489,0.00708876,0.23831938,0.24888481,0.0068,0.0012
+[H]N=c1c([H])c([H])nc(F)n1[H],0.17751907,0.213168,0.09686843,0.00199179,0.17148469,0.19998028,0.07472141,0.00219058,0.17148469,0.19998028,0.07472141,0.00219058,0.17513993,0.21711501,0.0995,0.0021
+[H]C([H])([H])C1([H])C2([H])OC2([H])C2([H])OC21[H],0.26271412,0.27162093,0.00438858,0.01045419,0.26792114,0.2752964,0.00133393,0.00636905,0.26792114,0.2752964,0.00133393,0.00636905,0.27226473,0.27765218,0.0037,0.0104
+[H]C(=O)C1([H])C2([H])C(=O)C1([H])N2[H],0.15537673,0.19231132,9.243e-05,2.584e-05,0.1489129,0.18599498,9.496e-05,4.6e-07,0.1489129,0.18599498,9.496e-05,4.6e-07,0.15048849,0.18414719,0.0001,0.0
+[H]C([H])([H])C([H])(C1=NC([H])([H])C([H])([H])O1)C([H])([H])[H],0.25033642,0.25788936,0.00557495,0.07411581,0.24257813,0.25816194,0.00553118,0.12920043,0.24257813,0.25816194,0.00553118,0.12920043,0.24534952,0.2574915,0.0042,0.1122
+[H]C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C([H])=C([H])C1([H])[H],0.25059985,0.26727519,0.01883353,0.00849764,0.22955425,0.23830861,0.01735467,0.00258068,0.22955425,0.23830861,0.01735467,0.00258068,0.23538678,0.25627877,0.02,0.0057
+[H]C([H])([H])C([H])([H])C1(C([H])([H])[H])C(=O)OC1([H])[H],0.22331631,0.28666648,0.00233553,0.06282956,0.21603847,0.29408097,0.00340808,0.04932893,0.21603847,0.29408097,0.00340808,0.04932893,0.21625876,0.29510443,0.0023,0.0632
+[H]N=C1OC(C([H])([H])[H])(C([H])([H])[H])C1([H])[H],0.25459059,0.28144893,0.00859277,0.00105188,0.24577418,0.2842915,0.00904199,0.15245621,0.24577418,0.2842915,0.00904199,0.15245621,0.24649243,0.2805223,0.0069,0.2132
+[H]C([H])([H])C1([H])OC([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],0.26654913,0.28661363,0.02420365,0.01488595,0.28296428,0.29332314,0.02744433,0.01111875,0.28296428,0.29332314,0.02744433,0.01111875,0.27633288,0.29291417,0.0215,0.0192
+[H]C1=C([H])C2([H])C3([H])C([H])=C([H])C1([H])C23[H],0.2119948,0.22573222,0.03229875,0.03875219,0.20512773,0.21972496,0.0231647,0.04905609,0.20512773,0.21972496,0.0231647,0.04905609,0.21222,0.21541352,0.0388,0.0006
+[H]N1C(=O)OC([H])([H])C(=O)C1([H])[H],0.16337474,0.24989468,0.0001015,0.00942509,0.15797604,0.20606041,7.346e-05,0.00326431,0.15797604,0.20606041,7.346e-05,0.00326431,0.16001759,0.23317447,0.0,0.0051
+[H]OC([H])([H])C1([H])C([H])(OC([H])([H])[H])C1([H])C([H])([H])[H],0.25880547,0.28170054,0.00749992,0.00569178,0.26673467,0.27952117,0.00702862,0.00026013,0.26673467,0.27952117,0.00702862,0.00026013,0.26207781,0.28087509,0.0062,0.0046
+[H]C([H])([H])OC1([H])C2([H])C([H])([H])OC12C([H])([H])[H],0.24708076,0.25756422,0.00387938,0.01934045,0.25826746,0.27338288,0.0007954,0.0258706,0.25826746,0.27338288,0.0007954,0.0258706,0.25413261,0.26906019,0.0032,0.0179
+[H]OC1(C([H])([H])[H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H],0.26167786,0.26848575,0.01194596,0.02351002,0.26026727,0.26216681,0.04524167,0.00079782,0.26026727,0.26216681,0.04524167,0.00079782,0.25581205,0.26519416,0.0444,0.2159
+[H]C(=O)C12C(=O)C([H])(N1[H])C2([H])[H],0.15157663,0.19310425,0.00171081,0.0009153,0.14591901,0.1860945,0.00139651,0.00048606,0.14591901,0.1860945,0.00139651,0.00048606,0.14718105,0.18608756,0.0009,0.0002
+[H]OC([H])([H])C1=C([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.25944742,0.26608524,0.00221692,0.01376141,0.25561912,0.25879446,0.31254185,0.01058822,0.25561912,0.25879446,0.31254185,0.01058822,0.24981824,0.2519938,0.0065,0.2917
+[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]C12OC([H])(C1=O)C([H])([H])C2([H])[H],0.17789037,0.22616434,8.6e-07,0.0222298,0.17056514,0.22610593,1.224e-05,0.00741739,0.17056514,0.22610593,1.224e-05,0.00741739,0.17040662,0.23856927,0.0,0.008
+[H]C1=C2C([H])(C([H])([H])[H])C3([H])C2([H])C3([H])C1([H])[H],0.17791898,0.20437084,0.0568297,0.00088853,0.16727149,0.19964489,0.06095298,0.00092013,0.16727149,0.19964489,0.06095298,0.00092013,0.16387994,0.20868839,0.0652,0.0011
+[H]C#CC([H])(C#N)C([H])([H])O[H],0.26993453,0.28241335,0.00098758,0.00456575,0.24380483,0.25603569,0.00199383,0.0029646,0.24380483,0.25603569,0.00199383,0.0029646,0.24071176,0.25111182,0.0006,0.0017
+[H]C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.16051262,0.2695366,0.00038771,0.01240294,0.15446355,0.23268479,0.00043211,0.0084778,0.15446355,0.23268479,0.00043211,0.0084778,0.155457,0.25461035,0.0003,0.0102
+[H]C1=C([H])C2([H])OC([H])([H])C2([H])C1([H])[H],0.22696866,0.26736312,0.01150238,0.13011028,0.21563281,0.25726314,0.00555407,0.15530197,0.21563281,0.25726314,0.00555407,0.15530197,0.2340197,0.25560258,0.0102,0.1926
+[H]c1nc(N([H])[H])nc(C([H])([H])[H])n1,0.18059369,0.18495913,0.0019238,0.00490569,0.1765953,0.18116614,0.00192641,0.00451313,0.1765953,0.18116614,0.00192641,0.00451313,0.18523865,0.19024391,0.0011,0.0044
+[H]OC([H])([H])C1([H])OC([H])([H])C1(O[H])C([H])([H])[H],0.25348407,0.26587388,0.00183758,0.00525253,0.26276914,0.2760343,0.00097708,0.00112789,0.26276914,0.2760343,0.00097708,0.00112789,0.25945024,0.26739544,0.001,0.0039
+[H]N1C2([H])C(=O)C3([H])N([H])C3([H])C12[H],0.14394179,0.2110216,2.09e-05,0.00010869,0.13486068,0.19653251,4.589e-05,4.03e-06,0.13486068,0.19653251,4.589e-05,4.03e-06,0.1414996,0.20769249,0.0001,0.0
+[H]C#CC([H])([H])OC(=O)C#N,0.20130573,0.25578744,7.7e-07,0.00010198,0.18872379,0.2095279,2.723e-05,0.00971727,0.18872379,0.2095279,2.723e-05,0.00971727,0.19283474,0.22685726,0.0,0.0001
+[H]C#CC1([H])N=C(C([H])([H])[H])OC1([H])[H],0.2516996,0.25805367,0.00591332,0.08903588,0.23987374,0.24295857,0.00964248,0.00105439,0.23987374,0.24295857,0.00964248,0.00105439,0.23736389,0.24479093,0.0009,0.0094
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C(=O)C1([H])[H],0.16003211,0.22983527,0.00014603,0.00164966,0.15744285,0.20938572,0.00017861,0.00036854,0.15744285,0.20938572,0.00017861,0.00036854,0.15752966,0.22288098,0.0001,0.0011
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H],0.29527521,0.29888654,0.03412299,0.0107105,0.30726079,0.31601186,0.00488348,0.01323965,0.30726079,0.31601186,0.00488348,0.01323965,0.3011938,0.31292786,0.0054,0.0266
+[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([H])C(=O)C1([H])C([H])([H])C1([H])OC([H])([H])[H],0.20918834,0.2580046,0.00054617,0.03750821,0.20597961,0.24265408,0.00082744,0.02699811,0.20597961,0.24265408,0.00082744,0.02699811,0.20733969,0.25469855,0.0005,0.0355
+[H]N1C([H])([H])C1([H])C([H])([H])C([H])([H])C#N,0.26101618,0.29190795,0.01448644,0.02488619,0.26273293,0.27242106,0.00571992,0.00781831,0.26273293,0.27242106,0.00571992,0.00781831,0.25834041,0.28194817,0.0114,0.0
+[H]C([H])([H])C1(C([H])([H])[H])OC2([H])C([H])([H])C21[H],0.26281183,0.26584026,0.01359081,0.00233686,0.27324998,0.27900503,0.0013331,0.0086131,0.27324998,0.27900503,0.0013331,0.0086131,0.27225738,0.27716341,0.0006,0.0106
+[H]OC1([H])C([H])([H])N2C1([H])C2(C([H])([H])[H])C([H])([H])[H],0.23671173,0.26225621,0.03505501,0.03417283,0.24669371,0.27497195,0.02765173,0.03831473,0.24669371,0.27497195,0.02765173,0.03831473,0.2437105,0.2644261,0.0286,0.0204
+[H]C(=O)C12N(C1([H])[H])C([H])([H])C2([H])C([H])([H])[H],0.14991904,0.19485836,0.00128117,0.04659225,0.14532388,0.1822643,0.00104936,0.02951548,0.14532388,0.1822643,0.00104936,0.02951548,0.1469091,0.19356972,0.0009,0.0438
+[H]N([H])C(=O)C(C#N)(C([H])([H])[H])C([H])([H])[H],0.21789312,0.2709781,0.00082701,0.04389799,0.21614734,0.26705858,0.0015255,0.0003544,0.21614734,0.26705858,0.0015255,0.0003544,0.21540985,0.27786165,0.0009,0.0001
+[H]C#CC#CC([H])([H])C([H])([H])C([H])([H])[H],0.20291173,0.21148245,3.9e-06,0.00168305,0.17515674,0.18326595,8.19e-06,0.00117756,0.17515674,0.18326595,8.19e-06,0.00117756,0.17375081,0.18084711,0.0,0.0008
+[H]C1=C(C([H])([H])[H])C(=O)C(=O)C1([H])[H],0.09352527,0.16080216,5.82e-06,0.00012552,0.08658953,0.15555657,1.701e-05,6.424e-05,0.08658953,0.15555657,1.701e-05,6.424e-05,0.09311912,0.15966847,0.0,0.0001
+[H]C(=O)C1([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H],0.1608827,0.23970512,0.00110521,0.12785762,0.15417044,0.20363506,0.00227322,0.04972858,0.15417044,0.20363506,0.00227322,0.04972858,0.15589431,0.22098104,0.0013,0.1027
+[H]C1=C([H])C([H])([H])C([H])(C#N)C([H])([H])C1([H])[H],0.26975285,0.28678156,0.09536064,0.17785677,0.25716166,0.26969889,0.08378841,0.06863851,0.25716166,0.26969889,0.08378841,0.06863851,0.2558782,0.27063673,0.1438,0.1141
+[H]C(=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15709042,0.27494939,0.00017671,0.03857839,0.15166877,0.27069486,0.00013384,0.00621317,0.15166877,0.27069486,0.00013384,0.00621317,0.15265302,0.28265009,0.0001,0.0534
+[H]N1C([H])([H])C12C([H])([H])C1([H])C([H])([H])OC12[H],0.24477064,0.2569023,0.00853279,0.01496585,0.25599892,0.26942037,0.01062686,0.009316,0.25599892,0.26942037,0.01062686,0.009316,0.25407749,0.2598508,0.0064,0.0108
+[H]OC1([H])C2([H])OC(=O)C12C([H])([H])[H],0.2204692,0.24393519,0.00561021,0.01156918,0.21372161,0.23921768,0.00803499,0.05762957,0.21372161,0.23921768,0.00803499,0.05762957,0.21492843,0.2453532,0.0046,0.0067
+[H]C1([H])OC(=O)C([H])(C([H])([H])[H])C1=O,0.1588036,0.21322773,0.00032525,0.00168216,0.15461774,0.20621188,0.00034895,0.0023167,0.15461774,0.20621188,0.00034895,0.0023167,0.15672117,0.20965858,0.0002,0.0008
+[H]C([H])([H])N(C([H])([H])[H])C([H])(C#N)C([H])([H])[H],0.22621322,0.25052014,0.0115194,0.02023802,0.21951871,0.23205627,0.00237882,0.0077282,0.21951871,0.23205627,0.00237882,0.0077282,0.22845953,0.2451474,0.005,0.0147
+[H]c1nnc(C#N)nc1[H],0.11948328,0.13395053,0.00481497,0.00052597,0.11258915,0.12434794,0.00478133,0.00032444,0.11258915,0.12434794,0.00478133,0.00032444,0.12226501,0.1391109,0.005,0.0002
+[H]C1=NC([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O1,0.24506071,0.25502408,0.00843106,0.1184034,0.23672067,0.25858559,0.00647775,0.10880611,0.23672067,0.25858559,0.00647775,0.10880611,0.23775344,0.25597743,0.0053,0.1175
+[H]c1c(N([H])[H])c([H])n([H])c1C([H])([H])C([H])([H])[H],0.20106271,0.20261032,0.02028272,0.00675263,0.20230116,0.21288157,0.04455223,0.04913363,0.20230116,0.21288157,0.04455223,0.04913363,0.1974137,0.1986301,0.0096,0.0124
+[H]OC([H])([H])C1([H])C2([H])N3C([H])([H])C1([H])C32[H],0.26346925,0.26679187,0.00439262,0.00107422,0.2738049,0.27977103,0.00669017,0.00320722,0.2738049,0.27977103,0.00669017,0.00320722,0.26392263,0.27240437,0.0003,0.0071
+[H]C1([H])C([H])([H])C2(C#N)OC1([H])C2([H])[H],0.24466246,0.27355238,0.00372524,0.0030954,0.23338168,0.26259859,0.00263164,0.00149594,0.23338168,0.26259859,0.00263164,0.00149594,0.24537525,0.26294142,0.0028,0.0012
+[H]OC([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])O[H],0.26231323,0.27014423,0.01827449,0.00479569,0.26478696,0.28166478,0.00954769,0.0082985,0.26478696,0.28166478,0.00954769,0.0082985,0.2696739,0.27083885,0.0085,0.0078
+[H]N1c2nn([H])nc2C([H])([H])C1([H])[H],0.19289739,0.22183217,0.11710066,0.00232883,0.1967133,0.23685566,0.11377963,0.00377758,0.1967133,0.23685566,0.11377963,0.00377758,0.19957824,0.22286628,0.1417,0.0033
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C12[H],0.27117877,0.28858498,0.04051038,0.00547885,0.28593701,0.29396776,0.05973706,0.00206587,0.28593701,0.29396776,0.05973706,0.00206587,0.27675549,0.28567823,0.0422,0.0023
+[H]c1nn(C([H])([H])[H])c([H])c1[H],0.23605848,0.26150392,0.08656632,0.00696121,0.2449582,0.25206991,0.11029884,0.00661945,0.2449582,0.25206991,0.11029884,0.00661945,0.23946228,0.25277288,0.1152,0.0776
+[H]OC([H])([H])C#CC1(C([H])([H])[H])OC1([H])[H],0.25197436,0.26296195,0.00488338,0.00523126,0.22836032,0.23987486,0.00349168,0.00359257,0.22836032,0.23987486,0.00349168,0.00359257,0.22678376,0.23772404,0.0026,0.0065
+[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]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]C([H])([H])C12OC(=O)C([H])([H])C1([H])C2([H])[H],0.21925985,0.26226806,0.00039747,0.10083695,0.21343579,0.2557231,0.00066719,0.04381721,0.21343579,0.2557231,0.00066719,0.04381721,0.21369733,0.26415783,0.0004,0.0601
+[H]C(=O)C(=O)C1(C([H])([H])[H])N([H])C1([H])[H],0.10798378,0.16789197,0.00050559,0.00033463,0.09548032,0.14343388,0.00045937,0.00186417,0.09548032,0.14343388,0.00045937,0.00186417,0.10280991,0.16172643,0.0004,0.0003
+[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]N=C1OC([H])(C([H])([H])O[H])C1([H])O[H],0.24570966,0.26498411,0.0076743,0.094579,0.23596712,0.25047293,0.00878849,0.01592545,0.23596712,0.25047293,0.00878849,0.01592545,0.23864277,0.26445182,0.0063,0.0453
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])OC1([H])[H],0.2951755,0.29880296,0.03446624,0.01008662,0.30741253,0.31592226,0.00446671,0.01358047,0.30741253,0.31592226,0.00446671,0.01358047,0.3011791,0.31282496,0.0056,0.0257
+[H]C1([H])C(=O)C2([H])C3([H])OC3([H])C12[H],0.15761608,0.23596274,0.00039827,0.01496244,0.1532167,0.22236828,0.0003794,0.00598306,0.1532167,0.22236828,0.0003794,0.00598306,0.15449049,0.24063091,0.0003,0.0026
+[H]N([H])C(=O)C([H])([H])C1([H])C([H])([H])OC1([H])[H],0.21571849,0.25925876,0.00020499,0.0305448,0.21339644,0.24683039,0.00055902,0.0023964,0.21339644,0.24683039,0.00055902,0.0023964,0.21233393,0.26379033,0.0002,0.0031
+[H]C#CC1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.26165814,0.27320876,6.663e-05,0.01357972,0.24138516,0.25278376,7.315e-05,0.00867577,0.24138516,0.25278376,7.315e-05,0.00867577,0.23545293,0.24524295,0.0001,0.0064
+[H]N(C([H])([H])C([H])([H])[H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.2421967,0.27514652,0.00390039,0.05638619,0.23465621,0.25138409,0.00290854,0.01360116,0.23465621,0.25138409,0.00290854,0.01360116,0.23985917,0.26893524,0.0021,0.026
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C#N)C#N,0.31001247,0.31673497,0.00356913,6.509e-05,0.2763715,0.28606798,0.00376062,1.573e-05,0.2763715,0.28606798,0.00376062,1.573e-05,0.27519365,0.28202535,0.002,0.0
+[H]N1C([H])([H])C1([H])C1(C([H])([H])[H])OC1([H])[H],0.27298087,0.29268899,0.01471446,0.01346658,0.28542417,0.29145126,0.00394561,0.01988474,0.28542417,0.29145126,0.00394561,0.01988474,0.27176126,0.29264223,0.0118,0.0127
+[H]N(c1nn([H])nc1C([H])([H])[H])C([H])([H])[H],0.20112652,0.21549101,0.09190258,0.00849658,0.20382513,0.2277293,0.09308672,0.00609459,0.20382513,0.2277293,0.09308672,0.00609459,0.20673333,0.2152114,0.1047,0.0187
+[H]C([H])([H])C12N3C4([H])C([H])(C([H])([H])C41[H])C32[H],0.23857934,0.25472401,0.03629501,0.00829653,0.26081219,0.27270919,0.02711503,0.01333042,0.26081219,0.27270919,0.02711503,0.01333042,0.25191295,0.26681113,0.029,0.0092
+[H]OC1([H])C2([H])N=C([H])OC1([H])C2([H])[H],0.21754879,0.23825684,0.00206548,0.03489505,0.20924498,0.23956576,0.00142509,0.02649135,0.20924498,0.23956576,0.00142509,0.02649135,0.21263895,0.23991062,0.0014,0.0378
+[H]C([H])([H])C([H])([H])C1(C2([H])OC2([H])[H])C([H])([H])C1([H])[H],0.2881204,0.29387433,0.0246419,0.02230512,0.30433179,0.30623731,0.00132836,0.02141764,0.30433179,0.30623731,0.00132836,0.02141764,0.29634656,0.30722069,0.0061,0.01
+[H]Oc1c(C([H])([H])[H])oc(N([H])[H])c1[H],0.19969508,0.20388151,0.02556223,0.00839384,0.20245003,0.20956278,0.09160617,0.02641147,0.20245003,0.20956278,0.09160617,0.02641147,0.19403276,0.19850148,0.0337,0.003
+[H]N=c1onc([H])c(N([H])[H])c1[H],0.15415396,0.17667027,0.04253535,0.00115841,0.14317317,0.16437616,0.04199386,0.00050564,0.14317317,0.16437616,0.04199386,0.00050564,0.15259422,0.18192386,0.0622,0.0016
+[H]C([H])([H])C12C3([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.26397334,0.27562144,0.00051463,0.01025477,0.27977929,0.2972778,0.00204043,0.01354239,0.27977929,0.2972778,0.00204043,0.01354239,0.26681113,0.28222012,0.0028,0.0073
+[H]C(=O)N([H])c1nnn([H])n1,0.20091897,0.2190597,0.00120859,0.00629957,0.1916943,0.20419536,0.00142906,0.00455111,0.1916943,0.20419536,0.00142906,0.00455111,0.19420548,0.21443599,0.001,0.0072
+[H]C1([H])OC2([H])C(=O)C1([H])C2([H])[H],0.15807989,0.2322394,0.00016272,0.00068529,0.15073708,0.2192821,0.00027084,0.00078671,0.15073708,0.2192821,0.00027084,0.00078671,0.15448681,0.23436147,0.0003,0.0003
+[H]C1([H])OC([H])([H])C2([H])N(C([H])([H])C1([H])[H])C2([H])[H],0.25705011,0.27121727,0.01316349,0.02392003,0.26362408,0.27954638,0.00772254,0.01684374,0.26362408,0.27954638,0.00772254,0.01684374,0.26527501,0.27696129,0.0117,0.015
+[H]OC12C3([H])C([H])([H])C4([H])C3([H])C1([H])C42[H],0.24856467,0.26401439,0.00790027,0.0351177,0.26501254,0.28119711,0.00571734,0.03783754,0.26501254,0.28119711,0.00571734,0.03783754,0.24907223,0.26917778,0.0044,0.0311
+[H]OC1([H])C([H])([H])C1([H])C1([H])C([H])([H])OC1([H])[H],0.25807973,0.26894687,0.00049693,0.00578701,0.2773245,0.28111393,0.00952221,0.00995042,0.2773245,0.28111393,0.00952221,0.00995042,0.26399245,0.26630399,0.0009,0.0027
+[H]C([H])([H])OC1([H])C(=O)C([H])([H])OC1([H])[H],0.14658493,0.22911705,0.00052834,0.00566132,0.14066294,0.20805838,0.00068263,0.00853498,0.14066294,0.20805838,0.00068263,0.00853498,0.14454245,0.22952526,0.0004,0.0088
+[H]C([H])([H])C([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.32308454,0.33016062,0.0118553,0.0071284,0.32607816,0.33199187,0.00702786,0.00304335,0.32607816,0.33199187,0.00702786,0.00304335,0.32197186,0.32694405,0.0093,0.0039
+[H]OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])OC([H])([H])[H],0.27094136,0.27383245,0.02026849,0.03571631,0.28030618,0.28716497,0.00954108,0.04608065,0.28030618,0.28716497,0.00954108,0.04608065,0.27306954,0.27805642,0.0112,0.0399
+[H]c1c(N([H])[H])c(N([H])C([H])([H])[H])nn1[H],0.20110621,0.20454883,0.00710529,0.11875651,0.207197,0.21227442,0.12645259,0.01007431,0.207197,0.21227442,0.12645259,0.01007431,0.19968113,0.20888684,0.0066,0.1419
+[H]C(=O)C1([H])OC1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15337269,0.21578355,0.00059447,0.01601815,0.14777772,0.20345481,0.00054177,0.00976649,0.14777772,0.20345481,0.00054177,0.00976649,0.14921329,0.2190958,0.0005,0.0135
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C3([H])C1([H])C23[H],0.25904123,0.28407581,0.00487405,0.0150621,0.2725541,0.28933926,0.00704895,0.00718309,0.2725541,0.28933926,0.00704895,0.00718309,0.25962296,0.28535851,0.0037,0.0086
+[H]C([H])([H])C#CC1([H])OC1([H])[H],0.25153399,0.26766792,0.01561001,0.00116317,0.22712738,0.24222597,0.00785392,0.00016565,0.22712738,0.24222597,0.00785392,0.00016565,0.22450163,0.23930426,0.0073,0.0008
+[H]C([H])([H])N=C1OC(=O)OC1([H])[H],0.23004146,0.26818613,0.00795056,6.069e-05,0.21517985,0.25517344,0.00734337,0.00022582,0.21517985,0.25517344,0.00734337,0.00022582,0.21998514,0.25819709,0.0061,0.0
+[H]OC([H])([H])C1(C([H])([H])[H])OC1([H])C([H])([H])[H],0.27740219,0.29032359,0.00294592,0.01233095,0.28980052,0.30533492,0.00226085,0.00489131,0.28980052,0.30533492,0.00226085,0.00489131,0.27874731,0.30468131,0.0017,0.0175
+[H]OC([H])(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H],0.26029663,0.26813922,0.00423305,0.02750433,0.23585954,0.24848462,0.00101595,0.00445272,0.23585954,0.24848462,0.00101595,0.00445272,0.23239906,0.24485708,0.0012,0.005
+[H]OC12C(=O)C([H])(C([H])([H])[H])C1([H])C2([H])[H],0.17172558,0.21371875,0.00036415,0.1070154,0.16649755,0.20879445,0.00029364,0.07287946,0.16649755,0.20879445,0.00029364,0.07287946,0.16826781,0.21454624,0.0003,0.0856
+[H]C1=C([H])C2([H])C([H])([H])C2([H])C2([H])OC12[H],0.23043563,0.23818275,0.03271079,0.06774534,0.22549586,0.22945882,0.03067413,0.05389261,0.22549586,0.22945882,0.03067413,0.05389261,0.22933784,0.24018992,0.162,0.016
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H],0.26446406,0.29169684,0.00407143,0.01117395,0.27727692,0.29350415,0.00296736,0.01236513,0.27727692,0.29350415,0.00296736,0.01236513,0.26479726,0.28790524,0.0026,0.0087
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26594695,0.29528475,0.02016266,0.02219301,0.27351289,0.29959604,0.00974747,0.0177734,0.27351289,0.29959604,0.00974747,0.0177734,0.26721537,0.29901089,0.0133,0.0186
+[H]C1=C(C([H])([H])[H])C2(OC2([H])[H])C([H])([H])C1([H])[H],0.2501364,0.26005635,0.02718517,0.36867272,0.24114102,0.24795956,0.01287963,0.36350136,0.24114102,0.24795956,0.01287963,0.36350136,0.24595956,0.26066296,0.3759,0.0046
+[H]C#CC([H])(O[H])C(F)(F)F,0.26519777,0.27904382,4.954e-05,0.00827098,0.24160829,0.25589802,0.00018153,0.00438409,0.24160829,0.25589802,0.00018153,0.00438409,0.23548968,0.24837399,0.0001,0.0029
+[H]OC12C([H])([H])C3([H])C([H])(C1([H])[H])C32[H],0.24939589,0.28163272,0.01013393,0.0009853,0.26690814,0.29571964,0.00437547,0.00200264,0.26690814,0.29571964,0.00437547,0.00200264,0.25140581,0.28510494,0.0065,0.0002
+[H]OC1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26655058,0.30844807,0.00535849,0.00864103,0.27908364,0.30219228,0.00306023,0.0009949,0.27908364,0.30219228,0.00306023,0.0009949,0.26586667,0.30744853,0.0034,0.0062
+[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]OC1(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])N([H])C12[H],0.25770148,0.27992433,0.02562405,0.01037141,0.26860304,0.29049313,0.0151902,0.00166732,0.26860304,0.29049313,0.0151902,0.00166732,0.26076586,0.2830727,0.0178,0.0111
+[H]c1nc2c([H])n([H])c([H])c2o1,0.19832761,0.21961872,0.08991921,0.21831913,0.19222202,0.22062664,0.0883207,0.20621381,0.19222202,0.22062664,0.0883207,0.20621381,0.19766727,0.21814032,0.1357,0.0
+[H]N1C([H])([H])C2(C([H])([H])[H])C([H])([H])C12C#N,0.21723883,0.23489978,0.01870151,0.01225453,0.20188503,0.22421952,0.01358811,0.04543675,0.20188503,0.22421952,0.01358811,0.04543675,0.21026494,0.23419243,0.0131,0.0393
+[H]C1=C([H])C([H])([H])C2(OC2([H])C([H])([H])[H])C1([H])[H],0.27122639,0.27969609,0.00990447,0.17959723,0.25467892,0.26481512,0.00878065,0.18253264,0.25467892,0.26481512,0.00878065,0.18253264,0.26249308,0.27672242,0.2452,0.0011
+[H]C1([H])C2([H])OC(=O)C3([H])C1([H])C23[H],0.21421903,0.26930062,0.00081218,0.11059289,0.20756952,0.27275286,0.00141847,0.03788484,0.20756952,0.27275286,0.00141847,0.03788484,0.20972473,0.27840554,0.0008,0.081
+[H]OC([H])([H])C1([H])OC1([H])C1([H])OC1([H])[H],0.27685123,0.29427307,0.00636881,0.01876382,0.28480017,0.29238742,0.00325195,0.01674864,0.28480017,0.29238742,0.00325195,0.01674864,0.27546559,0.29913216,0.0059,0.0086
+[H]C([H])([H])C#CC1([H])OC2([H])C([H])([H])C12[H],0.23223519,0.25278106,0.02270719,0.00159068,0.21977771,0.23302258,0.01217901,0.0076265,0.21977771,0.23302258,0.01217901,0.0076265,0.22139999,0.23756234,0.0063,0.0176
+[H]C(=O)C12C3([H])N4C3([H])C1([H])C42[H],0.1643047,0.19670876,0.00033945,0.15256662,0.15697263,0.19042318,0.00014351,0.10443544,0.15697263,0.19042318,0.00014351,0.10443544,0.16013519,0.20218009,0.0002,0.1336
+[H]C([H])([H])C1([H])C([H])([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.26077916,0.27636043,0.00362023,0.00532878,0.27192183,0.28360258,0.00310837,0.00659812,0.27192183,0.28360258,0.00310837,0.00659812,0.27249257,0.28564516,0.0024,0.0045
+[H]C#CC1(C([H])([H])[H])OC(=N[H])C1([H])[H],0.25405086,0.2574191,0.00760701,0.00232573,0.23489014,0.24456898,0.00202738,0.00814661,0.23489014,0.24456898,0.00202738,0.00814661,0.22974208,0.24544507,0.0011,0.0101
+[H]c1nc(N([H])[H])n([H])c(=O)c1[H],0.17797578,0.18848919,0.20372465,0.00038388,0.18312658,0.18603663,0.17162311,0.0046708,0.18312658,0.18603663,0.17162311,0.0046708,0.18216641,0.19718586,0.1886,0.0002
+[H]OC([H])([H])c1c(C([H])([H])[H])noc1[H],0.23732133,0.2530201,0.07495528,0.00637816,0.23836531,0.24328346,0.07749775,0.00580851,0.23836531,0.24328346,0.07749775,0.00580851,0.23528756,0.24826742,0.0981,0.005
+[H]C(=O)N([H])C1(C([H])=O)C([H])([H])C1([H])[H],0.1756612,0.21229942,0.00015951,0.00105125,0.1713066,0.19364806,7.82e-05,0.05497277,0.1713066,0.19364806,7.82e-05,0.05497277,0.17130698,0.20784683,0.0002,0.0013
+[H]N([H])C1([H])C([H])([H])C([H])([H])C1(C#N)N([H])[H],0.23563959,0.25601122,0.00384291,0.04034463,0.23321372,0.24902403,0.00011006,0.03100097,0.23321372,0.24902403,0.00011006,0.03100097,0.23367794,0.25254136,0.0023,0.0347
+[H]C1=C([H])C2(C([H])([H])C([H])([H])[H])N([H])C2([H])C1([H])[H],0.22533753,0.24510928,0.01299169,0.02252275,0.20974033,0.25003788,0.00836472,0.17385582,0.20974033,0.25003788,0.00836472,0.17385582,0.22401286,0.24611391,0.0206,0.1312
+[H]c1noc(=O)n1C([H])([H])[H],0.23628189,0.24751699,0.10406449,0.00483336,0.2369015,0.23973804,0.10395071,0.00414647,0.2369015,0.23973804,0.10395071,0.00414647,0.2368053,0.24801385,0.1157,0.0035
+[H]N=C(C#N)N([H])C([H])([H])C([H])=O,0.16394721,0.21141348,6.612e-05,0.00523919,0.15790188,0.18690895,0.00020446,0.03897596,0.15790188,0.18690895,0.00020446,0.03897596,0.15851087,0.20318702,0.0,0.0036
+[H]OC1(C#N)C([H])([H])C2([H])OC21[H],0.25796776,0.27681316,0.00902379,0.01525805,0.24629058,0.26273365,0.0060121,0.00358181,0.24629058,0.26273365,0.0060121,0.00358181,0.25423918,0.27498418,0.0049,0.0035
+[H]C#CC(=O)C(=O)C([H])([H])[H],0.10717521,0.16856155,1.25e-05,5.441e-05,0.09667692,0.15390999,5.4e-07,9.85e-06,0.09667692,0.15390999,5.4e-07,9.85e-06,0.10429459,0.15952515,0.0,0.0001
+[H]OC1([H])C([H])([H])C([H])(N2C([H])([H])C2([H])[H])C1([H])[H],0.25898106,0.26447247,0.07100308,0.01129339,0.26692667,0.27701221,0.04501244,0.00714712,0.26692667,0.27701221,0.04501244,0.00714712,0.26381238,0.26785481,0.0089,0.0504
+[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]OC([H])(C(=O)C#N)C([H])([H])[H],0.15969952,0.20543449,0.0006026,0.03866145,0.151029,0.16700323,0.00074822,0.02669508,0.151029,0.16700323,0.00074822,0.02669508,0.15507848,0.19545129,0.0005,0.0329
+[H]OC12C([H])=C([H])C([H])([H])OC1([H])C2([H])[H],0.20770092,0.25046108,0.03027054,0.11202541,0.19990264,0.23693761,0.03052115,0.08686225,0.19990264,0.23693761,0.03052115,0.08686225,0.21045604,0.24571334,0.0526,0.1104
+[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]C1([H])OC([H])([H])C1([H])C([H])([H])N1C([H])([H])C1([H])[H],0.2605336,0.26385259,0.00073982,0.06114803,0.27459077,0.27892995,0.04868369,0.00443031,0.27459077,0.27892995,0.04868369,0.00443031,0.26619006,0.27205158,0.0011,0.0432
+[H]OC1(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C1([H])[H],0.1608153,0.23933028,0.00026677,0.00757679,0.1567839,0.2110795,0.00041353,0.00505564,0.1567839,0.2110795,0.00041353,0.00505564,0.15876076,0.23524713,0.0003,0.0066
+[H]C([H])([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.29600603,0.29995869,0.0079214,0.00174369,0.30435411,0.3071687,0.00704829,0.00150463,0.30435411,0.3071687,0.00704829,0.00150463,0.30009867,0.30317458,0.0087,0.0018
+[H]OC([H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.26933174,0.30622718,0.0088819,0.01437991,0.27892467,0.30940111,0.00308491,0.00937783,0.27892467,0.30940111,0.00308491,0.00937783,0.27155547,0.30819454,0.0062,0.0116
+[H]C(=O)N([H])C([H])([H])C([H])([H])N([H])C([H])=O,0.21501146,0.21510826,0.00217627,5e-08,0.21079315,0.21103263,0.00291048,0.0,0.21079315,0.21103263,0.00291048,0.0,0.20983497,0.20995625,0.0025,0.0
+[H]N([H])C1=NC([H])([H])C(=O)N1C([H])([H])[H],0.20199009,0.21883481,0.00185349,0.08151391,0.19718267,0.21620516,0.00223312,0.04497289,0.19718267,0.21620516,0.00223312,0.04497289,0.20068807,0.22121991,0.0016,0.063
+FC(F)(F)F,0.51383669,0.51384601,1e-08,1e-08,0.5578906,0.55794226,2.2e-07,5e-08,0.5578906,0.55794226,2.2e-07,5e-08,0.49644296,0.49644664,0.0,0.0
+[H]C1([H])OC2([H])C([H])([H])C(=O)C2([H])C1([H])[H],0.15493476,0.21962301,6.558e-05,0.00240031,0.1503278,0.20144073,7.445e-05,0.00174732,0.1503278,0.20144073,7.445e-05,0.00174732,0.15202461,0.22436566,0.0,0.0022
+[H]C1=NC2(C#N)C([H])([H])C2([H])N1[H],0.22588409,0.23491318,0.03506264,0.03012607,0.22162362,0.22915349,0.01256328,0.02889699,0.22162362,0.22915349,0.01256328,0.02889699,0.22514474,0.23096584,0.0125,0.0484
+[H]OC([H])([H])C1(C2([H])OC2([H])[H])OC1([H])[H],0.28183694,0.2872734,0.00116938,0.00337236,0.29253123,0.29813979,0.00099052,0.00500539,0.29253123,0.29813979,0.00099052,0.00500539,0.28418253,0.29624734,0.0017,0.0011
+[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]OC12C([H])([H])C3([H])C1([H])C([H])=C([H])C32[H],0.21466987,0.25466654,0.04153145,0.00407813,0.20634938,0.24857525,0.03603073,0.04607455,0.20634938,0.24857525,0.03603073,0.04607455,0.20525601,0.25331677,0.0466,0.0021
+[H]C1([H])OC([H])(C#N)C([H])(C([H])([H])[H])O1,0.27873055,0.2811863,0.04670792,0.01311826,0.25935244,0.26885937,0.02418931,0.01365762,0.25935244,0.26885937,0.02418931,0.01365762,0.27096013,0.2753627,0.0061,0.016
+[H]C([H])([H])C(=O)C([H])(C#N)C#N,0.17108005,0.27226865,0.00175212,0.09582545,0.16393373,0.24834579,0.00172953,0.00134419,0.16393373,0.24834579,0.00172953,0.00134419,0.16544179,0.26221746,0.0016,0.0015
+[H]C#CC1([H])OC([H])([H])C1([H])O[H],0.24220307,0.25013625,0.00942976,0.00069352,0.22633565,0.23813528,0.00356127,0.00589843,0.22633565,0.23813528,0.00356127,0.00589843,0.22247674,0.23975627,0.0018,0.0085
+[H]C1=C([H])C2(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.26379014,0.27169456,0.30924839,0.0409653,0.25334842,0.27536732,0.29352018,0.01026091,0.25334842,0.27536732,0.29352018,0.01026091,0.25068185,0.26484504,0.3165,0.0159
+[H]N=C(OC([H])([H])C([H])([H])[H])C([H])=O,0.14308107,0.19795673,0.00059722,0.00143174,0.13425264,0.18100328,0.00047424,0.00078144,0.13425264,0.18100328,0.00047424,0.00078144,0.13740205,0.19104872,0.0005,0.0009
+[H]N=C1OC2([H])C([H])([H])OC12[H],0.22872388,0.25042895,0.01296769,0.04161666,0.22146908,0.24530975,0.01067709,0.00930823,0.22146908,0.24530975,0.01067709,0.00930823,0.22636114,0.2503217,0.0078,0.02
+[H]Oc1nc([H])c(=O)n([H])c1[H],0.13133807,0.14212533,0.1075926,0.00056625,0.13684643,0.13897439,0.10034989,0.00032942,0.13684643,0.13897439,0.10034989,0.00032942,0.13692431,0.15025329,0.1092,0.001
+[H]OC([H])([H])C(=O)C#CC([H])([H])[H],0.15584965,0.21748216,0.0001092,8.576e-05,0.14693355,0.18657016,9.537e-05,3.632e-05,0.14693355,0.18657016,9.537e-05,3.632e-05,0.15221571,0.18868206,0.0001,0.0
+[H]OC1([H])C2([H])OC([H])([H])C12OC([H])([H])[H],0.22994148,0.25318949,0.00452268,0.01294344,0.24250675,0.26571094,0.00324684,0.01311414,0.24250675,0.26571094,0.00324684,0.01311414,0.23622834,0.25789574,0.0037,0.0134
+[H]c1nc([H])c(C([H])([H])[H])nc1C([H])([H])[H],0.18204493,0.24787994,0.11768298,0.15700815,0.14689813,0.17715192,0.00531207,0.0,0.14689813,0.17715192,0.00531207,0.0,0.15303889,0.18836969,0.005,0.1566
+[H]OC12C([H])([H])OC([H])([H])C1([H])OC2([H])[H],0.25918989,0.26172997,0.0030439,0.00560827,0.2718663,0.27355534,0.00548384,0.001926,0.2718663,0.27355534,0.00548384,0.001926,0.26276503,0.26918146,0.0062,0.001
+[H]C1=NC([H])(C([H])([H])[H])C2(O1)C([H])([H])C2([H])[H],0.24131852,0.24588509,0.12477135,0.00749499,0.23738397,0.24115269,0.00740925,0.10264704,0.23738397,0.24115269,0.00740925,0.10264704,0.23826425,0.24298286,0.0059,0.1121
+[H]Oc1c([H])c([H])n([H])c1OC([H])([H])[H],0.20388451,0.2137195,0.00080298,0.01201992,0.21049732,0.21752709,0.00428188,0.04331408,0.21049732,0.21752709,0.00428188,0.04331408,0.19797964,0.21060671,0.0008,0.014
+[H]N1C([H])(C#N)C12C([H])([H])C([H])([H])C2([H])[H],0.2528861,0.27113327,0.01712317,0.07188887,0.24381285,0.25444877,0.02291085,0.03671753,0.24381285,0.25444877,0.02291085,0.03671753,0.24660267,0.26384913,0.0197,0.0572
+[H]C#CC#CC(=O)C([H])([H])[H],0.14646753,0.17783556,3.567e-05,1.26e-06,0.13264308,0.14801593,5.51e-06,6.89e-06,0.13264308,0.14801593,5.51e-06,6.89e-06,0.13920644,0.15181146,0.0,0.0
+[H]N1C2([H])C([H])([H])OC([H])([H])C12C([H])([H])[H],0.27165206,0.29016935,0.03509105,0.01518182,0.28356765,0.30647737,0.0291688,0.00140305,0.28356765,0.30647737,0.0291688,0.00140305,0.2750099,0.29498316,0.0317,0.0262
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])O[H],0.26544481,0.26814786,0.00057775,0.00533764,0.27786611,0.28100171,0.00109529,0.00040792,0.27786611,0.28100171,0.00109529,0.00040792,0.26220276,0.26512801,0.0001,0.0028
+[H]C1([H])C2([H])C1([H])C1([H])C([H])([H])C21[H],0.24304078,0.25390162,6.222e-05,0.0078289,0.24693367,0.25613249,1.722e-05,1e-08,0.24693367,0.25613249,1.722e-05,1e-08,0.2422295,0.24586769,0.0,0.0
+[H]C#CC([H])([H])c1onc([H])c1[H],0.23917003,0.26424985,0.14539994,0.08882619,0.2362795,0.23733633,0.00457601,0.18584901,0.2362795,0.23733633,0.00457601,0.18584901,0.23234393,0.24251982,0.1985,0.002
+[H]C1=C([H])C([H])([H])n2c([H])nc([H])c21,0.18203095,0.21291183,0.22485207,4.84e-05,0.17382923,0.20124192,0.21410105,1.717e-05,0.17382923,0.20124192,0.21410105,1.717e-05,0.17486799,0.22317865,0.2176,0.0004
+[H]OC([H])([H])C(=O)C([H])([H])O[H],0.17071992,0.24929504,5.264e-05,0.01018018,0.16473394,0.23606712,2.597e-05,0.01700368,0.16473394,0.23606712,2.597e-05,0.01700368,0.16585706,0.25784797,0.0,0.0139
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.27313631,0.29284217,0.05627323,0.0785119,0.28650299,0.30659324,0.04018285,0.06877957,0.28650299,0.30659324,0.04018285,0.06877957,0.28398409,0.3025719,0.0468,0.009
+[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]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])([H])C1([H])C2([H])C(=O)N([H])C21[H],0.20476968,0.23645,0.00537964,0.03271072,0.20040597,0.23799535,0.00320808,0.01245926,0.20040597,0.23799535,0.00320808,0.01245926,0.20144878,0.23926016,0.003,0.0147
+[H]C(=O)C1([H])C([H])(C([H])([H])[H])C2([H])C([H])([H])C12[H],0.15605221,0.25048409,0.00059977,0.02251285,0.15186084,0.22584023,0.00051129,0.00967701,0.15186084,0.22584023,0.00051129,0.00967701,0.15208708,0.24229565,0.0004,0.0113
+[H]C#CC(=O)N([H])C([H])=NC([H])([H])[H],0.16718542,0.20406524,8e-07,0.00084993,0.1525828,0.18470167,1.538e-05,0.00110423,0.1525828,0.18470167,1.538e-05,0.00110423,0.16207555,0.19356237,0.0,0.0004
+[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]C1=C([H])C2(C([H])([H])[H])C(=O)C1([H])N2[H],0.19789474,0.21617486,0.00181467,0.04018763,0.19115483,0.20830742,0.00160265,0.00409718,0.19115483,0.20830742,0.00160265,0.00409718,0.18843584,0.21887531,0.0015,0.0134
+[H]OC([H])([H])C#CC([H])=O,0.14940444,0.21580617,0.00022158,3.5e-05,0.13999741,0.18507477,0.0001769,7.76e-06,0.13999741,0.18507477,0.0001769,7.76e-06,0.14504591,0.1864183,0.0003,0.0
+[H]OC12C3([H])C([H])=C([H])C1([H])C2([H])C3([H])[H],0.22431652,0.24774667,0.066488,0.02249589,0.22150429,0.2422081,0.06590979,0.02613203,0.22150429,0.2422081,0.06590979,0.02613203,0.2190811,0.24849894,0.074,0.0241
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])C1([H])OC1([H])[H],0.28814671,0.29435255,0.03166096,0.01171542,0.30002627,0.30927449,0.00349749,0.02112285,0.30002627,0.30927449,0.00349749,0.02112285,0.29782756,0.30154291,0.0067,0.016
+[H]OC1([H])C(=O)C([H])([H])C1(O[H])C([H])([H])[H],0.16101527,0.22764516,0.00028748,0.00480351,0.15577666,0.20349968,0.00023413,0.00236252,0.15577666,0.20349968,0.00023413,0.00236252,0.15755171,0.22401654,0.0002,0.0041
+[H]C#CC1(C#N)C([H])([H])OC1([H])[H],0.25439312,0.25822284,7.434e-05,1.836e-05,0.2372063,0.24097229,8.258e-05,0.00109703,0.2372063,0.24097229,8.258e-05,0.00109703,0.23598579,0.24444181,0.0002,0.0016
+[H]C([H])([H])C12C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C2([H])[H],0.30148012,0.31071471,0.00448337,0.02218766,0.30854506,0.31860257,0.00182516,0.01300697,0.30854506,0.31860257,0.00182516,0.01300697,0.30218235,0.31132191,0.0023,0.016
+[H]C([H])([H])OC([H])([H])C1([H])C([H])([H])OC1([H])[H],0.2615786,0.2747053,0.00058317,0.05039375,0.27913028,0.28450294,0.00335078,0.04001914,0.27913028,0.28450294,0.00335078,0.04001914,0.26682583,0.27988286,0.0009,0.0446
+[H]OC1([H])C2([H])OC1(C([H])([H])[H])C2=O,0.17389358,0.20865829,2.466e-05,0.01933866,0.16789692,0.20998013,8.83e-06,0.00461596,0.16789692,0.20998013,8.83e-06,0.00461596,0.16820534,0.22037468,0.0,0.0057
+[H]OC1(C#N)C([H])([H])C([H])([H])C1([H])C([H])([H])[H],0.27189637,0.29785568,0.00628158,0.00246459,0.26375118,0.27712698,0.00251875,0.0039201,0.26375118,0.27712698,0.00251875,0.0039201,0.26452532,0.2763586,0.0026,0.0031
+[H]C([H])([H])C1([H])OC2=NC([H])([H])C([H])([H])C21[H],0.2275689,0.25261938,0.0039917,0.10971278,0.2216388,0.25615955,0.00352466,0.10088721,0.2216388,0.25615955,0.00352466,0.10088721,0.22356452,0.2532543,0.0061,0.1078
+[H]C#CC([H])(C([H])([H])[H])C([H])([H])OC([H])=N[H],0.23629313,0.27152704,0.00227207,0.0002802,0.22858473,0.25027806,0.00180465,6.705e-05,0.22858473,0.25027806,0.00180465,6.705e-05,0.22834928,0.24329523,0.0015,0.0
+[H]OC([H])([H])C1(C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H],0.26810027,0.27875328,0.00102684,0.00620572,0.26987273,0.28046041,0.00339402,0.00128383,0.26987273,0.28046041,0.00339402,0.00128383,0.26629664,0.27557952,0.0008,0.0034
+[H]N1C2([H])C3([H])OC2(C#N)C13[H],0.21685721,0.22258789,1.67e-06,0.00398243,0.21143362,0.21163814,0.0016121,0.00025972,0.21143362,0.21163814,0.0016121,0.00025972,0.22288466,0.22593118,0.0,0.0021
+[H]OC1([H])C(=O)C2([H])C([H])([H])C2([H])C1([H])[H],0.15574744,0.24393729,9.966e-05,0.01864778,0.15035516,0.22410783,7.752e-05,0.00563337,0.15035516,0.22410783,7.752e-05,0.00563337,0.15323734,0.23874199,0.0001,0.0173
+[H]C(=O)C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15544939,0.24396209,0.00095558,0.00078899,0.14855574,0.21855374,0.00100406,0.00066141,0.14855574,0.21855374,0.00100406,0.00066141,0.15080086,0.23849945,0.0008,0.0007
+[H]C1=NC([H])([H])C([H])(C2([H])N([H])C2([H])[H])O1,0.2471914,0.25686327,0.00597524,0.09169215,0.23905824,0.25837359,0.00643793,0.07790711,0.23905824,0.25837359,0.00643793,0.07790711,0.23916093,0.25540046,0.0048,0.0881
+[H]OC([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.26843254,0.28941363,0.01047886,0.01185443,0.27711686,0.29218544,0.00373558,0.00972502,0.27711686,0.29218544,0.00373558,0.00972502,0.27025821,0.28769209,0.0075,0.0113
+[H]C#CC1([H])OC([H])(C([H])([H])[H])C1=O,0.16496113,0.2151717,0.00106303,0.00292134,0.1565194,0.20381582,0.00151951,0.00533329,0.1565194,0.20381582,0.00151951,0.00533329,0.15837489,0.21654907,0.0011,0.0092
+[H]C1([H])C(=O)C2([H])C([H])([H])N1C2([H])C([H])([H])[H],0.15741176,0.23104407,0.00080728,0.00369957,0.15156074,0.21775677,0.00064826,0.00182648,0.15156074,0.21775677,0.00064826,0.00182648,0.15618463,0.23604459,0.0005,0.0036
+[H]C([H])([H])OC(=O)C([H])([H])[H],0.22478099,0.29618078,0.0012191,0.02377245,0.21797156,0.30192787,0.00171007,0.08191536,0.21797156,0.30192787,0.00171007,0.08191536,0.21882386,0.30143267,0.0012,0.0384
+[H]N1C([H])([H])C12C(=NC([H])([H])[H])OC2([H])[H],0.23461604,0.25835173,0.0045531,0.24436818,0.22195544,0.24548518,0.00506615,0.17036662,0.22195544,0.24548518,0.00506615,0.17036662,0.22623252,0.25520202,0.0037,0.2642
+[H]OC1([H])C(=O)C([H])([H])C([H])=C1C([H])([H])[H],0.16640828,0.22458812,7.1e-06,0.00801211,0.16234481,0.19356724,3.962e-05,0.00673386,0.16234481,0.19356724,3.962e-05,0.00673386,0.1633728,0.2084532,0.0,0.0077
+[H]OC([H])([H])c1nc(C([H])([H])[H])nn1[H],0.2457247,0.25322232,0.00597392,0.05314132,0.23797859,0.25813312,0.00570164,0.11957166,0.23797859,0.25813312,0.00570164,0.11957166,0.24700324,0.25702478,0.0054,0.1253
+[H]OC([H])(C([H])([H])[H])C1(C#N)OC1([H])[H],0.26903898,0.28408173,0.00929457,0.01159452,0.2498575,0.26473196,0.00845364,0.00668811,0.2498575,0.26473196,0.00845364,0.00668811,0.2572416,0.27234925,0.0101,0.0029
+[H]OC([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26528218,0.2976177,0.00065063,0.03055232,0.27818624,0.30157176,0.00069292,0.02384352,0.27818624,0.30157176,0.00069292,0.02384352,0.26230198,0.29439517,0.0002,0.0239
+[H]OC1([H])C([H])([H])C1([H])OC([H])([H])C([H])=O,0.1614605,0.23958542,6.303e-05,0.00620764,0.15666313,0.19036402,2.588e-05,0.00152192,0.15666313,0.19036402,2.588e-05,0.00152192,0.15630223,0.22617005,0.0001,0.0027
+[H]C([H])([H])C1([H])C2([H])OC2([H])C12C([H])([H])C2([H])[H],0.28057919,0.28517237,0.00645404,0.00476823,0.29189744,0.29708033,0.00770636,0.01377064,0.29189744,0.29708033,0.00770636,0.01377064,0.29072759,0.29373368,0.01,0.0053
+[H]C(=O)C1([H])C([H])([H])C([H])(C#N)C1([H])[H],0.16148079,0.29157616,2.446e-05,0.00018561,0.15557339,0.25937666,9.72e-06,0.00032101,0.15557339,0.25937666,9.72e-06,0.00032101,0.15625813,0.26871474,0.0,0.0
+[H]N([H])C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H],0.17689053,0.24487485,0.00011678,0.01539227,0.17168897,0.20298396,0.00015946,0.00889299,0.17168897,0.20298396,0.00015946,0.00889299,0.17311137,0.23106138,0.0001,0.0135
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])OC12C([H])([H])[H],0.25152022,0.27081432,0.01006529,0.01607232,0.26341113,0.28018531,0.00743578,0.00173945,0.26341113,0.28018531,0.00743578,0.00173945,0.25803539,0.27405809,0.009,0.0063
+[H]OC1([H])C([H])([H])OC12C([H])([H])C2([H])C([H])([H])[H],0.24145724,0.25289646,0.01256743,0.01194045,0.25178296,0.26097628,0.02220206,0.00801358,0.25178296,0.26097628,0.02220206,0.00801358,0.24946545,0.25903864,0.0125,0.0097
+[H]C1=C([H])C2(OC2([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.24302234,0.25755776,0.03879111,0.3595365,0.23359322,0.2457271,0.0159141,0.33654646,0.23359322,0.2457271,0.0159141,0.33654646,0.24539362,0.25507339,0.3645,0.0161
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C1([H])C2([H])[H],0.25686634,0.27068462,0.00501273,0.00336683,0.26481323,0.27828767,0.00288708,0.00656127,0.26481323,0.27828767,0.00288708,0.00656127,0.26343386,0.27782857,0.005,0.0027
+[H]C(=NC([H])([H])[H])OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.22577885,0.26165958,0.00071197,0.35257591,0.21687123,0.26418918,0.00117278,0.36941744,0.21687123,0.26418918,0.00117278,0.36941744,0.21683939,0.25752825,0.0005,0.3442
+[H]OC1(C2(C([H])([H])[H])OC2([H])[H])C([H])([H])C1([H])[H],0.26908427,0.28723051,0.00972582,0.00046178,0.27962158,0.29262449,0.0037837,0.00358148,0.27962158,0.29262449,0.0037837,0.00358148,0.27087928,0.28677336,0.0055,0.006
+[H]c1c([H])c([H])n(C([H])([H])[H])c(=O)c1[H],0.16148805,0.17111633,0.11192661,7.38e-06,0.16455612,0.17287622,0.10744843,3.943e-05,0.16455612,0.17287622,0.10744843,3.943e-05,0.1645304,0.18866001,0.1147,0.0
+[H]N=C1N([H])C2([H])C([H])(O[H])C12O[H],0.21888643,0.23002227,0.01565552,0.02616146,0.21535013,0.22244951,0.00143925,0.02562167,0.21535013,0.22244951,0.00143925,0.02562167,0.22027178,0.22627662,0.0083,0.0173
+[H]C1=C([H])C2([H])N3C1([H])C([H])([H])C3([H])C2([H])[H],0.1910189,0.2361281,0.01958287,0.00722079,0.18376537,0.25086808,0.01754982,0.11624563,0.18376537,0.25086808,0.01754982,0.11624563,0.19965908,0.24733031,0.0307,0.0056
+[H]C#CC([H])(O[H])C1(O[H])C([H])([H])C1([H])[H],0.25745141,0.26995966,0.00120116,0.00419269,0.23410921,0.25092634,0.00055694,0.00200105,0.23410921,0.25092634,0.00055694,0.00200105,0.23324797,0.24946912,0.0001,0.0024
+[H]c1nc([H])c(C([H])([H])C([H])([H])[H])nc1[H],0.15182032,0.17879739,0.00519955,9.616e-05,0.14642639,0.173687,0.00527373,5.001e-05,0.14642639,0.173687,0.00527373,5.001e-05,0.15293232,0.18571272,0.005,0.0001
+[H]OC12C([H])([H])C([H])(C#N)C1([H])C2([H])[H],0.25604329,0.28315397,0.01002938,0.00649956,0.25629056,0.26096173,0.01442584,0.0021766,0.25629056,0.26096173,0.01442584,0.0021766,0.25407749,0.27204791,0.008,0.0004
+[H]C(=O)C([H])([H])c1c([H])oc([H])c1[H],0.16292148,0.23710286,0.00121158,0.05993672,0.15635997,0.19912406,0.00264125,0.01725084,0.15635997,0.19912406,0.00264125,0.01725084,0.15716584,0.22235179,0.0012,0.0327
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])N([H])C1([H])[H],0.26732068,0.26911849,0.00177442,0.01527558,0.25857475,0.28077562,0.00221558,0.00561169,0.25857475,0.28077562,0.00221558,0.00561169,0.26650611,0.27124677,0.0018,0.0108
+[H]N([H])C1([H])C(=O)OC1([H])C([H])([H])C([H])([H])[H],0.20981752,0.25321713,0.00217552,0.01447899,0.19867701,0.2492058,0.00268343,0.00716904,0.19867701,0.2492058,0.00268343,0.00716904,0.20308412,0.24816452,0.002,0.0137
+[H]C([H])([H])C1([H])OC([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.25928261,0.26721115,0.05303115,0.00331516,0.26869974,0.27676572,0.0396895,0.01819313,0.26869974,0.27676572,0.0396895,0.01819313,0.26824803,0.27462403,0.0383,0.002
+[H]c1nn([H])c(=O)n1[H],0.23486678,0.24326745,0.0768238,2.14e-06,0.2337407,0.2457189,0.07663952,0.00340053,0.2337407,0.2457189,0.07663952,0.00340053,0.23426225,0.24268887,0.0875,0.0
+[H]N=C1N([H])C([H])(C#N)C1([H])O[H],0.23916439,0.25142668,0.02924127,0.00218241,0.23483576,0.24196099,0.01080978,0.00577351,0.23483576,0.24196099,0.01080978,0.00577351,0.23485759,0.24848056,0.0142,0.0006
+[H]C#CC([H])(N1C([H])([H])C1([H])[H])C([H])([H])[H],0.25573605,0.2673262,0.04477671,0.00434252,0.24233934,0.25083507,0.00516271,0.00844693,0.24233934,0.25083507,0.00516271,0.00844693,0.23925281,0.25089132,0.0006,0.0047
+[H]C(=O)OC1([H])C([H])([H])C1([H])C#N,0.21427833,0.27820049,0.00163152,0.11724418,0.20769589,0.26099628,0.00201869,0.01323147,0.20769589,0.26099628,0.00201869,0.01323147,0.20654958,0.26016317,0.0016,0.0013
+[H]C(=O)C([H])([H])C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.1604413,0.25400118,0.00086398,0.01202166,0.15447605,0.22042027,0.00116108,0.03113076,0.15447605,0.22042027,0.00116108,0.03113076,0.1552365,0.24883336,0.0007,0.0381
+[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]N1C([H])([H])C1([H])C1([H])N2C([H])([H])C([H])([H])C21[H],0.24542099,0.2491422,0.00638862,0.00494259,0.24868104,0.2607059,0.00778888,0.00689664,0.24868104,0.2607059,0.00778888,0.00689664,0.2478889,0.255937,0.0068,0.0045
+[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]OC12C([H])([H])N(C1([H])[H])C2([H])C#N,0.24678409,0.27250065,0.05134505,0.02114374,0.23847977,0.26384784,0.01907482,0.00053397,0.23847977,0.26384784,0.01907482,0.00053397,0.24679744,0.26612759,0.0331,0.0032
+[H]C([H])([H])N=C1OC([H])([H])C1([H])C#N,0.23643124,0.26705493,0.00904897,0.06610099,0.22272513,0.25673392,0.00928307,0.02491529,0.22272513,0.25673392,0.00928307,0.02491529,0.22641627,0.26510596,0.0069,0.1166
+[H]C1([H])C([H])([H])C1([H])C12C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.30213246,0.31172913,0.00165256,0.00464147,0.31061217,0.31749791,0.0027012,0.00468091,0.31061217,0.31749791,0.0027012,0.00468091,0.29998474,0.31097279,0.002,0.0015
+[H]Oc1c([H])c([H])c([H])c([H])c1N([H])[H],0.17455272,0.21117438,0.05725145,0.1309405,0.1802231,0.20855229,0.06004755,0.11021367,0.1802231,0.20855229,0.06004755,0.11021367,0.17950575,0.20678478,0.0642,0.0728
+[H]n1nnn([H])c1=NC([H])([H])C([H])([H])[H],0.18456261,0.21737511,0.02979999,0.00584747,0.18138272,0.20368703,0.02694442,0.00385946,0.18138272,0.20368703,0.02694442,0.00385946,0.19079515,0.22125299,0.0355,0.0158
+[H]C(=O)C([H])(C#CC([H])([H])C([H])([H])[H])C([H])([H])[H],0.16343861,0.25280781,0.0018537,0.00398071,0.15606136,0.20660378,0.0037687,0.00253796,0.15606136,0.20660378,0.0037687,0.00253796,0.15761786,0.22255759,0.0021,0.0025
+[H]C(=O)C1([H])C2([H])C([H])([H])OC([H])([H])C12[H],0.15810893,0.25437085,-1.2e-07,0.00264479,0.15211237,0.22097743,3.37e-06,0.00332417,0.15211237,0.22097743,3.37e-06,0.00332417,0.15383268,0.24648508,0.0,0.0041
+[H]OC1([H])C2([H])OC([H])([H])C12C#N,0.23845691,0.25311261,0.00948889,0.00299233,0.23090597,0.24333551,0.00643336,0.01066889,0.23090597,0.24333551,0.00643336,0.01066889,0.23600784,0.24353778,0.0088,0.0084
+[H]N([H])C(=O)C#CC1([H])OC1([H])[H],0.18895237,0.23791252,0.00053701,0.11034685,0.17772856,0.21374642,0.0007395,0.06945225,0.17772856,0.21374642,0.0007395,0.06945225,0.18426479,0.21557154,0.0008,0.0376
+[H]C#CC([H])([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.27027943,0.28240724,8.721e-05,0.0074638,0.24896254,0.26023457,6.288e-05,0.00545895,0.24896254,0.26023457,6.288e-05,0.00545895,0.24197593,0.25176595,0.0001,0.003
+[H]c1nonc1OC([H])([H])C([H])([H])[H],0.21226323,0.23220639,0.06971025,0.00026982,0.21899807,0.22101163,0.05762099,0.00070354,0.21899807,0.22101163,0.05762099,0.00070354,0.22166091,0.22474785,0.0702,0.0009
+[H]c1nn(C([H])([H])[H])c([H])c([H])c1=O,0.17141396,0.1934982,0.08134096,0.33383415,0.13775643,0.16075737,0.0001345,1.746e-05,0.13775643,0.16075737,0.0001345,1.746e-05,0.14836805,0.17631591,0.0003,0.0672
+[H]C(=O)C([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H],0.15495134,0.1671254,0.00522637,0.00242239,0.14979916,0.1603515,0.00659534,0.00272073,0.14979916,0.1603515,0.00659534,0.00272073,0.1511904,0.16327358,0.003,0.0019
+[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]C1([H])C2([H])OC3([H])C1([H])C23[H],0.24621067,0.26290616,0.00027839,0.00152127,0.26615452,0.28446663,0.00022641,0.00294493,0.26615452,0.28446663,0.00022641,0.00294493,0.25781489,0.2764909,0.0002,0.0022
+[H]N([H])C(=O)C1=NC([H])([H])C([H])([H])O1,0.18047121,0.21790035,0.00010008,0.03735627,0.17095741,0.21028315,0.00049333,0.05052099,0.17095741,0.21028315,0.00049333,0.05052099,0.17795493,0.21354665,0.0001,0.0616
+[H]OC([H])(C(=O)N([H])[H])C([H])([H])C#N,0.22071758,0.27053613,0.00232789,0.01448988,0.21854291,0.24738812,0.00440952,0.0246809,0.21854291,0.24738812,0.00440952,0.0246809,0.21825057,0.26642158,0.0023,0.0328
+[H]OC12C([H])([H])C([H])(C1([H])[H])C2([H])C([H])=O,0.15494037,0.25854951,0.00030598,0.00317064,0.15038022,0.22448221,0.00024638,0.0016809,0.15038022,0.22448221,0.00024638,0.0016809,0.15096255,0.25015266,0.0002,0.0019
+[H]C#CC1([H])OC([H])([H])C1(C([H])([H])[H])C([H])([H])[H],0.23904803,0.25295189,0.01329442,0.0010414,0.22520521,0.23745672,0.00813979,0.00416303,0.22520521,0.23745672,0.00813979,0.00416303,0.22270459,0.24047289,0.0034,0.0083
+[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]c1oc(C([H])([H])[H])c(N([H])[H])c1C([H])([H])[H],0.20301144,0.21524214,0.00782977,0.11518122,0.20913987,0.21014955,0.0683419,0.06796639,0.20913987,0.21014955,0.0683419,0.06796639,0.19799067,0.20971003,0.0057,0.1536
+[H]C([H])([H])C12OC([H])([H])C3([H])C([H])([H])C1([H])C32[H],0.25192523,0.26182395,0.00240941,0.01253874,0.26674152,0.28134274,0.00150202,0.015966,0.26674152,0.28134274,0.00150202,0.015966,0.26348531,0.27322388,0.0012,0.0144
+[H]C#CC([H])([H])C1([H])C([H])([H])C2([H])OC21[H],0.27040717,0.28000271,0.00036026,0.00683656,0.24914994,0.26026018,0.00031865,0.00352895,0.24914994,0.26026018,0.00031865,0.00352895,0.24234343,0.25204892,0.0001,0.002
+[H]C(=O)C([H])([H])n1nc([H])c([H])c1[H],0.16009386,0.2320688,0.00033106,0.07809011,0.15366889,0.19971924,0.00045692,0.00448626,0.15366889,0.19971924,0.00045692,0.00448626,0.15453091,0.22761062,0.0003,0.0064
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.263686,0.27042733,0.00921045,0.01093731,0.28499296,0.29513732,0.00489088,0.00323773,0.28499296,0.29513732,0.00489088,0.00323773,0.28385914,0.28780602,0.0053,0.0025
+[H]C#CC#CC([H])([H])C([H])([H])C([H])=O,0.16121192,0.20302031,0.00047155,1.356e-05,0.15515308,0.17467734,0.00114945,1.865e-05,0.15515308,0.17467734,0.00114945,1.865e-05,0.15572894,0.17374714,0.0005,0.0
+[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C#N,0.26864814,0.31656769,0.00059114,0.00038641,0.28073166,0.28721037,0.00100526,0.00019719,0.28073166,0.28721037,0.00100526,0.00019719,0.26614964,0.28240754,0.0002,0.0001
+[H]OC([H])([H])c1nc([H])c(C([H])([H])[H])o1,0.23937756,0.25664555,0.25379733,0.0024713,0.22630245,0.2475753,0.23660426,0.04533145,0.22630245,0.2475753,0.23660426,0.04533145,0.22744892,0.25540781,0.2662,0.0026
+[H]C#CC([H])(O[H])C([H])([H])C#N,0.26403203,0.27554162,0.00018461,0.01002133,0.24048405,0.2549139,0.00034424,0.00473003,0.24048405,0.2549139,0.00034424,0.00473003,0.23528021,0.24887378,0.0,0.0031
+[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#CC([H])([H])C([H])(C#CC([H])([H])[H])C([H])([H])[H],0.26802509,0.27005917,7.04e-06,4.004e-05,0.24207409,0.24678551,3.92e-05,9.013e-05,0.24207409,0.24678551,3.92e-05,9.013e-05,0.23989592,0.24186201,0.0,0.0
+[H]C#CC(=O)C1([H])N(C([H])([H])[H])C1([H])[H],0.139133,0.17964165,0.013286,0.0789069,0.12805475,0.16398677,0.01817795,0.04743977,0.12805475,0.16398677,0.01817795,0.04743977,0.13787979,0.18014519,0.0092,0.0666
+[H]C([H])([H])C12C([H])([H])OC3([H])C1([H])C([H])([H])C32[H],0.26438607,0.27069598,0.00015056,0.00278059,0.27876219,0.29771294,0.00022191,0.0105388,0.27876219,0.29771294,0.00022191,0.0105388,0.27819974,0.28266479,0.0023,0.0028
+[H]N=C([H])Oc1nc([H])c([H])o1,0.2322343,0.23587862,0.00383932,0.40397767,0.21747584,0.2213483,0.24676127,0.00289811,0.21747584,0.2213483,0.24676127,0.00289811,0.22367844,0.22526234,0.0025,0.3223
+[H]C1([H])OC(=O)C2([H])N(C1([H])[H])C2([H])[H],0.2044499,0.24117269,0.00339929,0.02885379,0.19692121,0.22760708,0.00427958,0.02352712,0.19692121,0.22760708,0.00427958,0.02352712,0.20177217,0.24130342,0.002,0.0317
+[H]C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H],0.21484986,0.24476763,0.00086769,0.27651926,0.21224002,0.25038537,0.00094576,0.19814727,0.21224002,0.25038537,0.00094576,0.19814727,0.21061038,0.24969697,0.0009,0.2319
+[H]C(=O)C12N(C([H])([H])C([H])([H])C1([H])[H])C2([H])[H],0.16314091,0.21754865,0.00025808,0.0313052,0.15690349,0.19612199,0.00032406,0.01927994,0.15690349,0.19612199,0.00032406,0.01927994,0.15827567,0.21277124,0.0003,0.0313
+[H]OC([H])([H])C(=O)C1([H])N(C([H])([H])[H])C1([H])[H],0.16505349,0.20511756,0.01280218,0.08733553,0.15846039,0.19327661,0.01813046,0.06000943,0.15846039,0.19327661,0.01813046,0.06000943,0.16452305,0.20585502,0.0085,0.0736
+[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]OC1([H])C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H],0.2133936,0.25215696,0.00394666,0.12263558,0.21120221,0.24658499,0.00353329,0.01210769,0.21120221,0.24658499,0.00353329,0.01210769,0.2123817,0.25545559,0.0027,0.06
+[H]C1([H])OC2([H])C([H])([H])C13C([H])([H])C([H])([H])C23[H],0.24301079,0.25692188,0.00400862,0.00116083,0.26077029,0.27520888,0.00446722,0.0036186,0.26077029,0.27520888,0.00446722,0.0036186,0.25426491,0.26672293,0.0031,0.0036
+[H]C12OC([H])(C1=O)C2([H])C#N,0.18811702,0.21755772,3.212e-05,0.02269351,0.18089873,0.21725481,5.81e-06,0.00580992,0.18089873,0.21725481,5.81e-06,0.00580992,0.17990632,0.22815451,0.0,0.0067
+[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([H])([H])C1(C#N)C([H])([H])C1([H])[H],0.29321309,0.31040759,0.00138413,0.09077501,0.26710214,0.28579521,0.00097021,0.04564436,0.26710214,0.28579521,0.00097021,0.04564436,0.26472744,0.28189305,0.0006,0.0414
+[H]OC([H])([H])C1([H])C([H])([H])C2(O[H])C([H])([H])C12[H],0.26483355,0.26685629,0.00032365,0.00511944,0.27785839,0.28389805,0.00155545,0.00221628,0.27785839,0.28389805,0.00155545,0.00221628,0.26227994,0.2656572,0.0001,0.0029
+[H]N1C2(C([H])([H])[H])C3([H])OC2([H])C13C([H])([H])[H],0.23453965,0.23536472,0.01493535,3.253e-05,0.24805689,0.2562721,0.0037611,0.00121787,0.24805689,0.2562721,0.0037611,0.00121787,0.23965338,0.25170348,0.0125,0.0
+[H]OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])=O,0.16218632,0.26919865,0.00020156,0.00565443,0.15656967,0.23472644,0.00024139,1.014e-05,0.15656967,0.23472644,0.00024139,1.014e-05,0.15695637,0.26577847,0.0001,0.0024
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C3([H])C2([H])C13[H],0.26423765,0.27972868,0.00575338,0.02094272,0.2737529,0.29035154,0.00610117,0.02346776,0.2737529,0.29035154,0.00610117,0.02346776,0.27411322,0.28944504,0.0073,0.0153
+[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(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26277946,0.31100621,0.0133616,0.00972651,0.27605091,0.31224204,0.00589827,0.00533486,0.27605091,0.31224204,0.00589827,0.00533486,0.26657961,0.31471387,0.0084,0.0114
+[H]OC1([H])C2(C([H])=O)OC([H])([H])C12[H],0.16115517,0.21562988,0.00035755,0.11392668,0.15397813,0.20289108,0.00057887,0.06142447,0.15397813,0.20289108,0.00057887,0.06142447,0.1567028,0.21611176,0.0002,0.1039
+[H]C(=O)Oc1nc([H])no1,0.21402648,0.23870781,0.00173259,0.01210923,0.20459982,0.22444935,0.00203264,0.00685638,0.20459982,0.22444935,0.00203264,0.00685638,0.20482971,0.23496049,0.0015,0.0125
+[H]OC1(C([H])([H])[H])C([H])([H])C(=O)N([H])C1([H])[H],0.21591648,0.26143617,0.0004269,0.03045119,0.21259585,0.27114582,0.00075775,0.00790146,0.21259585,0.27114582,0.00075775,0.00790146,0.21247725,0.26347429,0.0004,0.0022
+[H]N=C1C(=O)C([H])([H])C([H])([H])N1C([H])([H])[H],0.14122831,0.1641791,0.00090908,0.08867391,0.13443934,0.1534063,0.00077435,0.0527778,0.13443934,0.1534063,0.00077435,0.0527778,0.13863683,0.16539034,0.0006,0.071
+[H]N1C2([H])C1([H])C1([H])N(C([H])([H])C([H])([H])[H])C21[H],0.21294531,0.21714094,0.00230996,0.00178639,0.2196576,0.23070715,0.00173272,0.00539779,0.2196576,0.23070715,0.00173272,0.00539779,0.2194633,0.22324113,0.0023,0.001
+[H]C#CC([H])([H])C([H])([H])O[H],0.27174922,0.2847202,1.21e-06,0.00320858,0.25032356,0.26221399,4.674e-05,0.00246389,0.25032356,0.26221399,4.674e-05,0.00246389,0.24276237,0.253122,0.0,0.0017
+[H]C#CC1([H])C([H])=C([H])C(=O)C1([H])[H],0.14516752,0.24097942,0.0001752,0.25528514,0.13876268,0.20318136,0.00019502,0.00914981,0.13876268,0.20318136,0.00019502,0.00914981,0.14649384,0.22505654,0.0002,0.1677
+[H]C#CC1(C([H])([H])[H])N([H])C1([H])C([H])=O,0.1580128,0.22760044,0.00134303,0.11391027,0.15019939,0.20110654,0.00284068,0.0798708,0.15019939,0.20110654,0.00284068,0.0798708,0.15284412,0.2163543,0.0013,0.0998
+[H]OC([H])([H])C1([H])C2([H])OC2([H])C1([H])C([H])([H])[H],0.26411202,0.28053439,0.00102522,0.00832,0.27682927,0.29270027,0.00053933,0.01163986,0.27682927,0.29270027,0.00053933,0.01163986,0.26185364,0.29085989,0.0004,0.0125
+[H]N1C(=O)C2([H])C([H])([H])C1([H])C2([H])[H],0.20426967,0.24408771,0.00327963,0.07576171,0.20049971,0.25308117,0.0021835,0.05132877,0.20049971,0.25308117,0.0021835,0.05132877,0.20085344,0.25064142,0.002,0.0518
+[H]N([H])c1noc(=O)n1[H],0.23654334,0.25157016,0.0110952,0.02021312,0.24295493,0.25524216,0.02054082,0.00269346,0.24295493,0.25524216,0.02054082,0.00269346,0.23530961,0.25204892,0.0108,0.0059
+[H]C([H])([H])C1([H])C2([H])N3C2([H])C2([H])C3([H])C12[H],0.24606458,0.25665533,0.00273475,0.00185618,0.25942469,0.26845323,0.00538845,0.00309312,0.25942469,0.26845323,0.00538845,0.00309312,0.25230984,0.26646936,0.0026,0.0014
+[H]OC1([H])C2([H])OC([H])(C([H])=O)C12[H],0.15805429,0.20327887,0.00067327,0.01666683,0.15158493,0.17649428,0.00030054,0.01062212,0.15158493,0.17649428,0.00030054,0.01062212,0.15360851,0.1988947,0.0004,0.0126
+[H]OC1([H])C(=O)C([H])(C([H])([H])[H])OC1([H])[H],0.16134946,0.21423509,0.00042117,0.01156804,0.15690041,0.19415856,0.00036737,0.01276984,0.15690041,0.19415856,0.00036737,0.01276984,0.15891878,0.21576264,0.0003,0.0132
+[H]n1nc(C([H])([H])[H])oc1=O,0.2438468,0.25903088,0.16752255,0.00010912,0.23864438,0.25485393,0.15575026,0.00200979,0.23864438,0.25485393,0.15575026,0.00200979,0.24168194,0.25704683,0.1707,0.0002
+[H]OC12C(=O)C([H])([H])N([H])C1([H])C2([H])[H],0.15644132,0.19965002,0.00598195,0.0450564,0.14829884,0.18866796,0.00668207,0.02909209,0.14829884,0.18866796,0.00668207,0.02909209,0.15621036,0.19959661,0.004,0.0386
+[H]OC1([H])C([H])(C([H])([H])[H])C(=O)C1([H])C([H])([H])[H],0.16202595,0.24932784,0.00026222,0.00381827,0.15743454,0.22841579,0.00048321,0.00306345,0.15743454,0.22841579,0.00048321,0.00306345,0.1582132,0.24608451,0.0004,0.0034
+[H]c1c([H])c(C([H])([H])[H])n([H])c1OC([H])([H])[H],0.21273354,0.23404133,0.00188906,0.01497504,0.22201074,0.2270836,0.00133115,0.35400792,0.22201074,0.2270836,0.00133115,0.35400792,0.20895666,0.22317498,0.0018,0.3201
+[H]C#CC1(C([H])([H])[H])C([H])(O[H])C1([H])O[H],0.23187034,0.24771243,0.00283107,0.00254227,0.22255838,0.24104823,0.0001979,0.00530257,0.22255838,0.24104823,0.0001979,0.00530257,0.22151023,0.23657746,0.0004,0.0015
+[H]N1C(C#N)=NC([H])([H])C1([H])C([H])([H])[H],0.19923598,0.21292192,0.06961755,0.03132235,0.18841878,0.197464,0.04397195,0.0378547,0.18841878,0.197464,0.04397195,0.0378547,0.19491475,0.20452837,0.0587,0.0403
+[H]C1=NC([H])(C([H])([H])[H])C(=O)O1,0.2009512,0.23815701,0.00313587,0.00319521,0.19272481,0.22960001,0.00372618,0.0022555,0.19272481,0.22960001,0.00372618,0.0022555,0.19760112,0.23163467,0.0028,0.0028
+[H]C1=C(C([H])([H])[H])C([H])([H])C2([H])C([H])([H])OC12[H],0.22941071,0.26358003,0.01678925,0.1767007,0.2188154,0.25406456,0.00841174,0.26289348,0.2188154,0.25406456,0.00841174,0.26289348,0.2381246,0.25187988,0.0291,0.2597
+[H]c1oc([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.24098898,0.25027839,0.08553215,0.06780602,0.23843448,0.25238275,0.12565802,0.00785725,0.23843448,0.25238275,0.12565802,0.00785725,0.22962448,0.25239804,0.1336,0.0027
+[H]C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])OC1([H])[H],0.16740096,0.26770441,0.00091722,0.02136464,0.16295989,0.24280833,0.00089894,0.00938456,0.16295989,0.24280833,0.00089894,0.00938456,0.16400489,0.27193398,0.0007,0.0142
+[H]OC1([H])C(=O)OC([H])([H])C1([H])[H],0.22072591,0.27855085,0.0005345,0.00355933,0.21434312,0.25211674,0.00134871,0.00566227,0.21434312,0.25211674,0.00134871,0.00566227,0.21533267,0.27005609,0.0006,0.0046
+[H]C(=O)C([H])([H])OC1([H])C([H])([H])C([H])([H])C1([H])[H],0.16205474,0.24481541,4.836e-05,0.00626323,0.1571652,0.21141409,1.373e-05,0.0048446,0.1571652,0.21141409,1.373e-05,0.0048446,0.15693064,0.23442762,0.0001,0.0049
+[H]OC12C([H])([H])C([H])([H])C1(C([H])([H])[H])C2([H])[H],0.26204288,0.26660019,0.03864524,0.0076178,0.27799534,0.28217972,0.04252732,0.00118431,0.27799534,0.28217972,0.04252732,0.00118431,0.26318764,0.26471274,0.0346,0.0039
+[H]N(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21711314,0.25080702,0.00097343,0.00857967,0.21419239,0.26285675,0.00110574,0.04042533,0.21419239,0.26285675,0.00110574,0.04042533,0.21479613,0.25261854,0.0008,0.0109
+[H]OC(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26083578,0.31807063,0.00999358,0.0521266,0.27353493,0.31911847,0.00346736,4.627e-05,0.27353493,0.31911847,0.00346736,4.627e-05,0.26458044,0.31460362,0.0059,0.0339
+[H]OC1([H])C([H])([H])C2([H])C([H])([H])C([H])(O[H])C12[H],0.25850549,0.26558006,0.00352678,0.00241295,0.26080472,0.27058361,0.00217787,0.00120634,0.26080472,0.27058361,0.00217787,0.00120634,0.25904599,0.26806795,0.0023,0.0022
+[H]C12N=C3OC4([H])C3([H])C1([H])C24[H],0.11989025,0.16598142,0.01122677,0.00819879,0.11802775,0.16790573,0.01082895,0.00672898,0.11802775,0.16790573,0.01082895,0.00672898,0.11798371,0.17243518,0.0108,0.0077
+[H]C1([H])C(=O)N2C([H])([H])C([H])([H])C2([H])C1([H])[H],0.20233064,0.23655492,0.00123787,0.12259019,0.19898683,0.24663522,0.00142582,0.1061294,0.19898683,0.24663522,0.00142582,0.1061294,0.19981711,0.24545242,0.0011,0.1009
+[H]N=C1OC2(C([H])([H])C2([H])[H])C1([H])C([H])([H])[H],0.25349798,0.26023853,0.01050836,0.11024171,0.24521506,0.26422673,0.00976628,0.07893521,0.24521506,0.26422673,0.00976628,0.07893521,0.24603306,0.26588137,0.0076,0.1059
+[H]N([H])C(=O)C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.21091876,0.25323951,0.00092611,0.0163836,0.20817412,0.26541142,0.00191939,0.01131135,0.20817412,0.26541142,0.00191939,0.01131135,0.20931313,0.26393733,0.0009,0.0137
+[H]C1=NC([H])(C([H])([H])C#N)C([H])([H])O1,0.24649977,0.25591538,0.0062345,0.14334014,0.23819999,0.2572644,0.00636044,0.14849819,0.23819999,0.2572644,0.00636044,0.14849819,0.23903599,0.2547794,0.0049,0.1443
+[H]OC([H])([H])C1([H])N([H])C1([H])C1([H])N([H])C1([H])[H],0.25509659,0.27197762,0.00716653,0.00142849,0.25832994,0.2773152,0.00806006,0.00622924,0.25832994,0.2773152,0.00806006,0.00622924,0.25650294,0.27280862,0.0067,0.0005
+[H]N1C(=O)OC([H])([H])C1=NC([H])([H])[H],0.22090698,0.25382159,0.00250161,0.43131375,0.20744662,0.24575295,0.00155437,7.105e-05,0.20744662,0.24575295,0.00155437,7.105e-05,0.21482186,0.24920085,0.0017,0.3889
+[H]C1([H])OC2([H])C([H])([H])OC([H])(C1([H])[H])C2([H])[H],0.26246294,0.27598515,0.00116249,0.00380986,0.27420206,0.28662303,0.00246095,0.00352702,0.27420206,0.28662303,0.00246095,0.00352702,0.27324226,0.28569661,0.0018,0.0033
+[H]C([H])([H])N1C(=O)C([H])([H])C([H])([H])C1([H])[H],0.21769077,0.24721374,0.00153614,0.02852559,0.21409493,0.26296389,0.00117881,0.14932668,0.21409493,0.26296389,0.00117881,0.14932668,0.21471528,0.25214447,0.0009,0.0322
+[H]N1C([H])([H])C1([H])C([H])([H])OC1([H])C([H])([H])C1([H])[H],0.26608765,0.27463581,0.00726695,0.03562548,0.27097013,0.28295317,0.00655166,0.02903069,0.27097013,0.28295317,0.00655166,0.02903069,0.26405125,0.27890901,0.0089,0.0289
+[H]c1nn([H])c(C([H])([H])[H])c1C#N,0.23240477,0.24226318,0.02339953,0.19825127,0.23198463,0.23495779,0.19733206,0.00383582,0.23198463,0.23495779,0.19733206,0.00383582,0.22959509,0.23909846,0.1841,0.001
+[H]C([H])([H])OC([H])([H])C(=O)C#N,0.15668621,0.21949589,0.0002641,0.03381738,0.14730487,0.17512684,0.0001739,0.02409448,0.14730487,0.17512684,0.0001739,0.02409448,0.15077881,0.20424908,0.0002,0.0307
+[H]C1=C([H])C([H])([H])N([H])C(=O)N([H])C1([H])[H],0.21781721,0.23543747,0.0063814,0.00051605,0.19811133,0.20832658,0.00493617,4.7e-07,0.19811133,0.20832658,0.00493617,4.7e-07,0.21601621,0.23614749,0.0021,0.0
+[H]C1=C([H])C([H])([H])C([H])([H])C(=O)N1[H],0.19870277,0.20506317,0.00149889,0.21744687,0.19178463,0.20124071,0.00072662,0.16164145,0.19178463,0.20124071,0.00072662,0.16164145,0.19749087,0.20175012,0.0013,0.1756
+[H]C1=C(C([H])([H])[H])N([H])C(=O)C1=O,0.10456153,0.13876406,6.802e-05,0.0694904,0.09811463,0.13708085,0.0001498,0.06056125,0.09811463,0.13708085,0.0001498,0.06056125,0.10585643,0.13833916,0.0001,0.0655
+[H]C(=O)C1([H])C([H])([H])N2C([H])(C([H])([H])[H])C21[H],0.1616962,0.21792501,0.0001468,0.02988106,0.15600181,0.18971896,0.00010159,0.01851802,0.15600181,0.18971896,0.00010159,0.01851802,0.15682407,0.21728039,0.0001,0.0232
+[H]c1nc([H])c(N([H])[H])c(C([H])([H])[H])n1,0.16532029,0.17469519,0.0064395,0.075175,0.16256642,0.17968784,0.00545036,0.08456218,0.16256642,0.17968784,0.00545036,0.08456218,0.17068592,0.18011579,0.0068,0.0925
+[H]C1([H])C2([H])N3C1([H])C3(C#N)C2([H])[H],0.24421687,0.2662772,0.01247257,0.03546262,0.23099365,0.25272611,0.01056597,0.02037019,0.23099365,0.25272611,0.01056597,0.02037019,0.23685675,0.25889532,0.0149,0.023
+[H]C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H],0.22344236,0.29291249,0.00102336,0.05429916,0.21724792,0.29613257,0.0014432,0.08807879,0.21724792,0.29613257,0.0014432,0.08807879,0.21806682,0.29872424,0.001,0.0664
+[H]c1nn([H])nc1N([H])[H],0.2084696,0.23478848,0.07716273,0.01330681,0.21105767,0.23953809,0.07788414,0.00048913,0.21105767,0.23953809,0.07788414,0.00048913,0.21280799,0.2299589,0.095,0.0112
+[H]OC1([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H],0.26651174,0.26804165,0.00333935,0.01719926,0.26297497,0.26424389,0.20562647,0.12270661,0.26297497,0.26424389,0.20562647,0.12270661,0.25619792,0.25895045,0.1697,0.171
+[H]ON=C1C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.23769263,0.25789971,0.00375311,0.00294251,0.22810026,0.25568832,0.00359742,0.24249145,0.22810026,0.25568832,0.00359742,0.24249145,0.23374408,0.25376144,0.0031,0.0017
+[H]c1nnnc(OC([H])([H])[H])n1,0.12228321,0.15219287,0.00657695,0.00013534,0.11065401,0.14926089,0.00587898,0.00020326,0.11065401,0.14926089,0.00587898,0.00020326,0.12086486,0.15660358,0.0059,0.0
+[H]N=C1OC([H])([H])OC(=N[H])N1[H],0.25858159,0.27152976,0.52009569,0.08292715,0.2527497,0.25370136,0.01323381,0.23613732,0.2527497,0.25370136,0.01323381,0.23613732,0.25520202,0.25814931,0.397,0.0151
+[H]C1([H])C(=O)OC([H])([H])C2([H])N1C2([H])[H],0.206193,0.25619086,0.00339069,0.00197699,0.19596043,0.24247633,0.00378415,0.00428006,0.19596043,0.24247633,0.00378415,0.00428006,0.201695,0.25621262,0.0022,0.0072
+[H]C([H])([H])C1(C#N)C2([H])OC([H])([H])C21[H],0.24760654,0.26608111,0.00978706,0.07848357,0.24135826,0.2595365,0.00146485,0.12029947,0.24135826,0.2595365,0.00146485,0.12029947,0.24527235,0.26361026,0.0026,0.0814
+[H]OC1([H])C2([H])OC3([H])C2([H])C13O[H],0.23474505,0.24335991,0.00150473,0.00154575,0.25198355,0.25627178,0.00049466,0.00042877,0.25198355,0.25627178,0.00049466,0.00042877,0.24330626,0.24807632,0.0007,0.0023
+[H]N([H])C(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.21458753,0.26999478,0.00048871,0.0094466,0.21263872,0.26869381,0.00099503,0.01363628,0.21263872,0.26869381,0.00099503,0.01363628,0.21253237,0.26831417,0.0005,0.008
+[H]C(=O)C([H])([H])c1nn([H])nc1[H],0.16270802,0.23046602,0.00161109,0.08981404,0.15647909,0.22559796,0.00223511,0.06882889,0.15647909,0.22559796,0.00223511,0.06882889,0.15707397,0.23420345,0.0014,0.1143
+[H]OC([H])([H])C1(C#N)N(C([H])([H])[H])C1([H])[H],0.25646569,0.26850099,0.03991323,0.01456233,0.23577453,0.24632124,0.02359094,0.00586966,0.23577453,0.24632124,0.02359094,0.00586966,0.2489877,0.26105986,0.0341,0.0058
+[H]C(=O)C([H])([H])C1([H])N([H])C1([H])C([H])([H])[H],0.16050289,0.25460918,0.00082702,0.01208334,0.15445515,0.22056529,0.00116264,0.03010264,0.15445515,0.22056529,0.00116264,0.03010264,0.15526957,0.24876721,0.0007,0.0349
+[H]OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26410979,0.32469477,0.00071987,0.00791914,0.27724994,0.29827731,0.00049174,0.00518576,0.27724994,0.29827731,0.00049174,0.00518576,0.2614494,0.3107229,0.0002,0.0082
+[H]C(=O)C(=NC([H])([H])[H])N([H])C([H])([H])C([H])([H])[H],0.12368452,0.16540368,0.00042952,0.09996137,0.11275646,0.14630954,0.00018352,0.06498975,0.11275646,0.14630954,0.00018352,0.06498975,0.12010047,0.15868359,0.0003,0.0801
+[H]c1nc(C#N)n([H])c1N([H])[H],0.19067202,0.21188756,0.37529747,0.00119961,0.18716722,0.20381008,0.36867997,0.00221435,0.18716722,0.20381008,0.36867997,0.00221435,0.18732601,0.20468639,0.3914,0.0004
+[H]C(=O)N([H])C([H])([H])C([H])(C#N)C([H])([H])[H],0.21442964,0.26097421,0.00078511,0.09230835,0.21086947,0.26872926,0.00118492,0.10885234,0.21086947,0.26872926,0.00118492,0.10885234,0.20933518,0.26160375,0.001,0.0256
+[H]C#CC(N([H])[H])(C([H])([H])[H])C([H])([H])C#N,0.25431596,0.26668041,0.02463817,0.00084893,0.23859522,0.24896337,0.00433402,0.01449709,0.23859522,0.24896337,0.00433402,0.01449709,0.24007599,0.24718331,0.0013,0.0149
+[H]N1C2([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C12[H],0.16282759,0.21376662,0.00136188,0.01701912,0.1561752,0.19966002,0.00115224,0.01282576,0.1561752,0.19966002,0.00115224,0.01282576,0.15854026,0.21073533,0.0011,0.0162
+[H]ON=C1C([H])=C([H])C2([H])N([H])C12[H],0.1842207,0.19576273,0.00594355,0.33017769,0.16657675,0.18850006,0.00269044,0.0226738,0.16657675,0.18850006,0.00269044,0.0226738,0.18200471,0.19280166,0.0087,0.3199
+[H]N=C([H])N([H])C(=O)C1([H])OC1([H])[H],0.18912591,0.22358361,0.00037704,0.01039171,0.18141189,0.21054637,0.00016338,0.00214755,0.18141189,0.21054637,0.00016338,0.00214755,0.18691442,0.21726569,0.0003,0.0026
+[H]C([H])([H])OC([H])([H])C1(C([H])([H])C([H])([H])[H])OC1([H])[H],0.27248665,0.29342101,0.03066526,0.00604835,0.28372233,0.29714425,0.04614197,0.0008519,0.28372233,0.29714425,0.04614197,0.0008519,0.27697232,0.30084835,0.0318,0.0054
+[H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])(O[H])C([H])([H])[H],0.26386818,0.26395766,0.00152784,0.00748716,0.27504906,0.27801666,0.00459681,0.00079741,0.27504906,0.27801666,0.00459681,0.00079741,0.2616552,0.26390058,0.0009,0.0045
+[H]C1=C([H])C2([H])OC([H])(C([H])([H])C1([H])[H])C2([H])[H],0.21903887,0.24850699,0.00592484,0.16830147,0.21568117,0.24279968,0.00310668,0.17930561,0.21568117,0.24279968,0.00310668,0.17930561,0.22833458,0.23787103,0.012,0.1717
+[H]N([H])C(=O)C([H])([H])C(=O)N([H])C([H])([H])[H],0.2159004,0.2205827,0.00288636,0.00188587,0.21379537,0.2189895,0.00632306,0.00199134,0.21379537,0.2189895,0.00632306,0.00199134,0.21474101,0.21850046,0.0017,0.0014
+[H]OC([H])([H])C([H])(C#N)N([H])[H],0.25950427,0.27628994,0.0279197,0.00096706,0.24168355,0.26174823,0.00629418,0.00732256,0.24168355,0.26174823,0.00629418,0.00732256,0.24954997,0.27267632,0.0179,0.0004
+[H]C#CC(=O)C(=O)OC([H])([H])[H],0.1261035,0.19221934,1.694e-05,2.811e-05,0.11536857,0.16479633,6.733e-05,3.03e-06,0.11536857,0.16479633,6.733e-05,3.03e-06,0.12208126,0.16899545,0.0,0.0
+[H]C([H])([H])C1(C#N)OC1([H])[H],0.27627016,0.29274079,0.01421384,0.00365014,0.25999812,0.2685467,0.00803068,0.00845005,0.25999812,0.2685467,0.00803068,0.00845005,0.26530808,0.2736024,0.0115,0.0067
+[H]OC1([H])C([H])([H])C2([H])N3C([H])([H])C1([H])C32[H],0.25380423,0.25971437,0.01638646,0.00875818,0.26189999,0.27178894,0.01510028,0.01701312,0.26189999,0.27178894,0.01510028,0.01701312,0.26341549,0.26667148,0.007,0.0144
+[H]OC([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H],0.26618392,0.26736796,0.00292091,0.01308253,0.27906768,0.2800717,0.00104057,0.00825929,0.27906768,0.2800717,0.00104057,0.00825929,0.26284955,0.26892789,0.0003,0.0112
+[H]C(=O)c1nc([H])c([H])n1C([H])([H])[H],0.14399573,0.18100353,0.00015967,0.30672622,0.13524847,0.17717058,7.228e-05,0.00207241,0.13524847,0.17717058,7.228e-05,0.00207241,0.13950044,0.18135057,0.0002,0.3115
+[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C#N)C([H])([H])C([H])([H])[H],0.31188019,0.32402907,0.00163312,0.0164684,0.28474828,0.29757065,9.742e-05,0.01392822,0.28474828,0.29757065,9.742e-05,0.01392822,0.2805664,0.29188887,0.0003,0.0104
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.32466772,0.32783436,0.00381531,0.00564068,0.33335454,0.3342582,0.00579635,0.0009714,0.33335454,0.3342582,0.00579635,0.0009714,0.32375788,0.32513598,0.0047,0.0028
+[H]OC1([H])C2([H])OC([H])([H])C([H])([H])C([H])([H])C12[H],0.24820436,0.27150447,0.00921476,0.0062748,0.25832935,0.27855441,0.00902577,0.00970958,0.25832935,0.27855441,0.00902577,0.00970958,0.25328003,0.27341866,0.009,0.0062
+[H]N1C2([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])C12[H],0.15708034,0.22918476,0.00086714,0.01627696,0.15149439,0.21280935,0.00086558,0.01211808,0.15149439,0.21280935,0.00086558,0.01211808,0.15447579,0.22640157,0.0008,0.0177
+[H]C(=O)C1([H])N([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15954642,0.2315868,0.00039454,0.07119014,0.15263357,0.20810774,0.00055857,0.04137152,0.15263357,0.20810774,0.00055857,0.04137152,0.15474038,0.22451633,0.0004,0.0637
+[H]C1=NC2([H])C([H])(O1)C2(C([H])([H])[H])C([H])([H])[H],0.22751742,0.24279392,0.02180995,0.04693005,0.2226757,0.23486836,0.01116432,0.05424257,0.2226757,0.23486836,0.01116432,0.05424257,0.22631337,0.23609972,0.0118,0.059
+[H]OC([H])([H])C([H])([H])n1nnnn1,0.22698251,0.22973041,4.8e-06,0.00892283,0.21800718,0.22169712,3.141e-05,0.01217172,0.21800718,0.22169712,3.141e-05,0.01217172,0.23044767,0.23049544,0.0002,0.0137
+[H]OC([H])([H])C([H])([H])N1C([H])([H])C1([H])C([H])([H])[H],0.25664257,0.26752022,0.02575851,0.01346382,0.26536456,0.27706668,0.02750327,0.01578567,0.26536456,0.27706668,0.02750327,0.01578567,0.25980303,0.26989072,0.0189,0.0131
+[H]C#CC([H])(C#CC([H])([H])C([H])([H])[H])O[H],0.254238,0.26038903,0.00616212,0.02023941,0.22616492,0.23337575,0.00544645,0.01659509,0.22616492,0.23337575,0.00544645,0.01659509,0.22547549,0.23210139,0.0038,0.0046
+[H]N(C(=O)C([H])([H])OC([H])([H])[H])C([H])([H])[H],0.21402634,0.25389955,0.00188249,0.00080803,0.21053738,0.25569323,0.0020455,0.01343323,0.21053738,0.25569323,0.0020455,0.01343323,0.21126452,0.25319918,0.0013,0.001
+[H]C([H])([H])C1(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])OC1([H])[H],0.28294131,0.28922029,0.01022857,0.0036562,0.29724245,0.30437319,0.00621502,0.00029376,0.29724245,0.30437319,0.00621502,0.00029376,0.29575122,0.30268949,0.0057,0.0052
+[H]C#CC([H])([H])N=C(N([H])[H])C([H])([H])O[H],0.22436683,0.25308911,0.00229184,0.10355016,0.21324269,0.24127382,0.00136113,0.02243037,0.21324269,0.24127382,0.00136113,0.02243037,0.21884958,0.2380805,0.0009,0.0038
+[H]C([H])([H])C12C([H])([H])N3C([H])([H])C([H])(C1([H])[H])C32[H],0.22194664,0.22879475,0.01293966,0.00427156,0.24019593,0.24459978,0.00782701,0.00828605,0.24019593,0.24459978,0.00782701,0.00828605,0.23456727,0.24204208,0.007,0.0065
+[H]C(=O)C([H])([H])c1nc([H])c([H])n1[H],0.16992736,0.21759174,0.00017526,0.02792336,0.16265122,0.16592639,0.01350564,0.00011401,0.16265122,0.16592639,0.01350564,0.00011401,0.1649714,0.19362485,0.0002,0.0203
+[H]C1=C2C([H])([H])C([H])([H])C2([H])N([H])C1=O,0.17699548,0.20070011,0.00153177,0.07805763,0.17111102,0.19917065,7.57e-05,0.05872794,0.17111102,0.19917065,7.57e-05,0.05872794,0.18331666,0.21015469,0.0005,0.0939
+[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]N=C1OC([H])([H])C1(O[H])C([H])([H])C([H])([H])[H],0.24716705,0.27373846,0.00999908,0.13413415,0.23699212,0.26687589,0.01223148,0.00105505,0.23699212,0.26687589,0.01223148,0.00105505,0.24018992,0.27685472,0.0086,0.0867
+[H]OC1([H])C([H])([H])C2([H])OC1([H])C2([H])[H],0.26521866,0.27711505,0.00451629,0.00853197,0.28042584,0.29650358,0.00369255,0.00441994,0.28042584,0.29650358,0.00369255,0.00441994,0.27288579,0.2940093,0.0042,0.004
+[H]c1nc([H])n2c1C([H])(C([H])([H])[H])C2([H])[H],0.2367255,0.24511593,0.08336538,0.0625355,0.24208521,0.2434096,0.10726936,0.04972111,0.24208521,0.2434096,0.10726936,0.04972111,0.23591597,0.24266682,0.1595,0.0234
+[H]OC12C([H])([H])C1([H])N1C([H])(C([H])([H])[H])C12[H],0.24006615,0.24823375,0.02869579,0.01435224,0.25280908,0.26044186,0.02269692,0.02227547,0.25280908,0.26044186,0.02269692,0.02227547,0.24503715,0.25056425,0.0247,0.0066
+[H]c1c(N([H])[H])oc(C([H])([H])[H])c1[H],0.20588939,0.21999403,0.0215689,0.26029614,0.20898137,0.21830356,0.20960208,0.07293891,0.20898137,0.21830356,0.20960208,0.07293891,0.19792084,0.2097431,0.0318,0.2286
+[H]N([H])C(=O)C([H])([H])C1(C([H])([H])[H])N([H])C1([H])[H],0.21062188,0.26023338,0.00269045,0.04350098,0.20681238,0.26592638,0.00276646,0.01492819,0.20681238,0.26592638,0.00276646,0.01492819,0.20770719,0.26348164,0.0019,0.0279
+[H]N1C(=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H],0.24458975,0.25489805,0.00687376,0.01286196,0.25076038,0.25690229,0.00347855,0.01130276,0.25076038,0.25690229,0.00347855,0.01130276,0.24988071,0.25079577,0.0058,0.0038
+[H]c1nc([H])nc(OC([H])([H])[H])n1,0.17624505,0.18054759,0.00552703,0.00089878,0.17132385,0.17637121,0.00568376,0.00077234,0.17132385,0.17637121,0.00568376,0.00077234,0.18061926,0.18448529,0.0047,0.0009
+[H]n1nnc(OC([H])([H])C([H])([H])[H])n1,0.21452933,0.22599696,0.05775682,0.008663,0.21446792,0.21945294,0.00987478,0.06245632,0.21446792,0.21945294,0.00987478,0.06245632,0.2205327,0.22296183,0.0085,0.0801
+[H]C([H])([H])C12C(=O)C([H])(C([H])([H])C1([H])[H])C2([H])[H],0.17119325,0.25117647,0.00040103,0.01025395,0.16570704,0.26743806,0.00042873,0.005288,0.16570704,0.26743806,0.00042873,0.005288,0.16652957,0.26146043,0.0004,0.0092
+[H]OC([H])([H])C1([H])C([H])([H])C1([H])C(=O)N([H])[H],0.2146784,0.26116895,0.00056009,0.01590347,0.21229778,0.26128401,0.00110905,0.00399432,0.21229778,0.26128401,0.00110905,0.00399432,0.21315344,0.261273,0.0006,0.0003
+[H]OC1([H])C2([H])C(=O)C1([H])C([H])([H])C2([H])[H],0.16083416,0.237455,4.25e-06,0.00202394,0.15596564,0.22350007,1.925e-05,0.00115065,0.15596564,0.22350007,1.925e-05,0.00115065,0.15781263,0.23823485,0.0,0.0021
+[H]C1([H])OC([H])(C([H])([H])[H])C1=O,0.16588894,0.21428514,7.369e-05,0.00258997,0.15948794,0.20340255,8.351e-05,0.00481904,0.15948794,0.20340255,8.351e-05,0.00481904,0.16011681,0.22156536,0.0001,0.0058
+[H]C([H])([H])C12C([H])([H])C3([H])OC1([H])C3([H])C2([H])[H],0.25419823,0.26784046,0.00214862,0.00575899,0.27737023,0.28794358,0.00418746,0.00315525,0.27737023,0.28794358,0.00418746,0.00315525,0.26941665,0.28256189,0.0011,0.0066
+[H]Oc1c([H])c(N([H])[H])n(C([H])([H])[H])c1[H],0.20344018,0.21104924,0.00631037,0.00086096,0.21179666,0.2151978,0.01983026,0.12001157,0.21179666,0.2151978,0.01983026,0.12001157,0.20102983,0.20797913,0.0062,0.0008
+[H]C([H])(C#N)C12OC1([H])C([H])([H])C2([H])[H],0.27016525,0.29082063,0.01296582,0.01143078,0.26698254,0.28432445,0.01659573,0.00267216,0.26698254,0.28432445,0.01659573,0.00267216,0.27777345,0.2816358,0.014,0.0047
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C1([H])C#N,0.2625957,0.29880011,0.04264892,0.01339989,0.2612257,0.27764504,0.03432456,0.01938973,0.2612257,0.27764504,0.03432456,0.01938973,0.26825538,0.28050025,0.0316,0.0116
+[H]c1nc(C([H])([H])[H])n([H])c(=O)n1,0.15835771,0.17970768,0.00281132,0.08891252,0.15324367,0.17904687,0.00245398,0.00017074,0.15324367,0.17904687,0.00245398,0.00017074,0.16238057,0.18819697,0.0025,0.0866
+[H]OC1([H])C([H])=C(C([H])([H])[H])C2([H])N([H])C12[H],0.22364922,0.25081034,0.01329484,0.01236312,0.20929294,0.24044011,0.00955575,0.02784817,0.20929294,0.24044011,0.00955575,0.02784817,0.2221754,0.2437399,0.0439,0.1335
+[H]c1nn(C([H])([H])C([H])([H])[H])c(=O)o1,0.2272109,0.25873695,0.11673752,0.00428939,0.22555088,0.24863356,0.11050814,0.0033134,0.22555088,0.24863356,0.11050814,0.0033134,0.22793402,0.25882917,0.1221,0.0029
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])C(=O)C1([H])[H],0.15948422,0.23883483,0.0001515,0.00090126,0.15643902,0.20991487,0.00017237,0.00043691,0.15643902,0.20991487,0.00017237,0.00043691,0.15704824,0.22437668,0.0002,0.0007
+[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H],0.21703662,0.26016107,0.00071869,0.00684805,0.21336676,0.27071054,0.0010612,0.00295684,0.21336676,0.27071054,0.0010612,0.00295684,0.21185986,0.25914154,0.0009,0.0048
+[H]OC([H])(C#CC#N)C([H])=O,0.17202613,0.21281363,0.00347008,0.00097515,0.16374277,0.18141668,0.00850107,1.861e-05,0.16374277,0.18141668,0.00850107,1.861e-05,0.16550059,0.18182464,0.004,0.0001
+[H]C#CC([H])(O[H])C([H])([H])C([H])([H])C([H])([H])O[H],0.2624393,0.27265467,0.00106788,0.02095449,0.24063507,0.25621094,0.0001593,0.00590344,0.24063507,0.25621094,0.0001593,0.00590344,0.23437985,0.2492523,0.0,0.0039
+[H]OC([H])([H])C1([H])C([H])([H])C([H])(C([H])=O)C1([H])[H],0.15984241,0.26716323,6.648e-05,0.00060534,0.15416163,0.23918715,3.07e-05,0.00030543,0.15416163,0.23918715,3.07e-05,0.00030543,0.15511523,0.26408065,0.0001,0.0004
+[H]C#CC([H])([H])C([H])([H])C([H])([H])[H],0.2714623,0.28347781,1.75e-06,0.00569452,0.25002072,0.261184,2.273e-05,0.00445615,0.25002072,0.261184,2.273e-05,0.00445615,0.24275134,0.25224369,0.0,0.0027
+[H]C1([H])OC1([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26867651,0.29016362,0.05250294,0.05177044,0.2786994,0.29561416,0.04604807,0.03064282,0.2786994,0.29561416,0.04604807,0.03064282,0.27503563,0.2916794,0.0325,0.0514
+[H]OC([H])([H])C([H])(C([H])=O)C([H])(O[H])C([H])([H])[H],0.165681,0.26570605,0.00018128,0.00388276,0.15951988,0.22709659,0.00013397,0.0046549,0.15951988,0.22709659,0.00013397,0.0046549,0.16057618,0.2531367,0.0001,0.0063
+[H]N=C1OC([H])([H])C(=N[H])N1[H],0.24253012,0.25961762,0.00841446,0.00269906,0.23202839,0.24895549,0.00679912,0.32823695,0.23202839,0.24895549,0.00679912,0.32823695,0.23587187,0.25346745,0.0065,0.478
+[H]C1([H])C([H])([H])C23C([H])([H])C4([H])C2([H])C1([H])C43[H],0.29343697,0.30304843,0.03634842,0.0015323,0.3207617,0.32425937,0.00783338,0.04505975,0.3207617,0.32425937,0.00783338,0.04505975,0.30182956,0.30885236,0.0288,0.0236
+[H]N([H])C([H])([H])C#N,0.24925877,0.30817342,0.0106756,0.01243531,0.23807325,0.27494875,0.00261907,0.01729725,0.23807325,0.27494875,0.00261907,0.01729725,0.23892574,0.27611238,0.0075,0.0013
+[H]OC([H])([H])C1([H])C([H])(O[H])C1([H])C([H])([H])[H],0.25691791,0.27829674,0.00266298,0.0070627,0.26550391,0.27395343,0.00108663,0.00219821,0.26550391,0.27395343,0.00108663,0.00219821,0.2548823,0.27557584,0.0019,0.0056
+[H]ON=C(C([H])([H])[H])C1(C([H])([H])[H])OC1([H])[H],0.22813569,0.25275049,0.00547468,0.21125923,0.21768813,0.24177044,0.00334084,0.00641448,0.21768813,0.24177044,0.00334084,0.00641448,0.22426643,0.25538576,0.0022,0.2165
+[H]C#CC1(O[H])C(=N[H])N([H])C1([H])[H],0.23349085,0.24640334,0.03143845,0.02930443,0.22192349,0.23685375,0.00674752,0.01111876,0.22192349,0.23685375,0.00674752,0.01111876,0.22515577,0.23554113,0.0049,0.0163
+[H]N([H])C([H])([H])C([H])(C#N)N(C([H])([H])[H])C([H])([H])[H],0.23974961,0.2542949,0.00149132,0.00895328,0.23180388,0.24211842,0.00952892,0.00425687,0.23180388,0.24211842,0.00952892,0.00425687,0.24066398,0.24964184,0.0024,0.0089
+[H]N([H])C(=O)C1(C([H])([H])[H])N([H])C1([H])C([H])([H])[H],0.21634151,0.25334835,0.00287069,0.1080418,0.21586446,0.23912287,0.00319948,0.0778735,0.21586446,0.23912287,0.00319948,0.0778735,0.21539882,0.25165203,0.0019,0.1003
+[H]Oc1noc(C([H])([H])C([H])([H])[H])n1,0.23268245,0.24047201,0.08290734,0.00767206,0.23280376,0.23380531,0.00722508,0.08237848,0.23280376,0.23380531,0.00722508,0.08237848,0.23933733,0.24171501,0.1013,0.0063
+[H]OC([H])([H])C12OC1([H])C([H])([H])C2([H])[H],0.27827354,0.28072224,0.00549074,0.05719608,0.28661919,0.29070585,0.01245007,0.04651516,0.28661919,0.29070585,0.01245007,0.04651516,0.27812992,0.28685788,0.0035,0.0591
+[H]c1nn2c(c1[H])OC([H])([H])C2([H])[H],0.23313918,0.23762655,0.08639784,0.01378216,0.23576892,0.2475233,0.08549588,0.00249689,0.23576892,0.2475233,0.08549588,0.00249689,0.23276655,0.23974157,0.0884,0.0073
+[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]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=C([H])C2([H])N(C1([H])C#N)C2([H])[H],0.2100717,0.25794576,0.04329503,0.00260296,0.20072066,0.23435315,0.0422994,0.00129567,0.20072066,0.23435315,0.0422994,0.00129567,0.21289619,0.25017838,0.059,0.0013
+[H]OC1([H])C2([H])C3([H])C([H])([H])C3(O[H])C12[H],0.2388837,0.26838326,0.00643817,0.01649797,0.25184236,0.26853915,0.00347359,0.01935062,0.25184236,0.26853915,0.00347359,0.01935062,0.238448,0.26917778,0.0046,0.0152
+[H]N1C([H])([H])C1([H])C#CC([H])([H])C#N,0.24295093,0.25709904,0.01056278,0.14911481,0.21981248,0.23239685,0.0024066,0.09981287,0.21981248,0.23239685,0.0024066,0.09981287,0.22313088,0.23614014,0.0036,0.061
+[H]N(C(=O)C([H])([H])[H])C([H])([H])[H],0.2199211,0.25484293,0.0004986,3.644e-05,0.21622597,0.26555752,0.00087411,0.0010078,0.21622597,0.26555752,0.00087411,0.0010078,0.21688717,0.25291621,0.0005,0.0
+[H]C#Cc1onnc1[H],0.20175404,0.20980705,0.00308889,0.2431651,0.17998935,0.19436567,0.00227987,0.2366068,0.17998935,0.19436567,0.00227987,0.2366068,0.18810877,0.19323163,0.0024,0.2565
+[H]C(=O)C12N([H])C([H])([H])C1([H])N([H])C2([H])[H],0.15059396,0.19687203,0.00095843,0.03323512,0.1448357,0.17177827,0.00117089,0.01656243,0.1448357,0.17177827,0.00117089,0.01656243,0.14754119,0.19183883,0.0006,0.0107
+[H]OC([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])C1([H])[H],0.26571801,0.29435443,0.00050616,0.0281188,0.27806828,0.299611,0.00103532,0.01984263,0.27806828,0.299611,0.00103532,0.01984263,0.26251513,0.29202851,0.0001,0.022
+[H]C([H])([H])C([H])(C#N)C([H])([H])N1C([H])([H])C1([H])[H],0.26897296,0.28238809,0.04525827,0.03666014,0.26810532,0.26939198,0.01955163,0.00231427,0.26810532,0.26939198,0.01955163,0.00231427,0.27604623,0.28170563,0.0258,0.0073
+[H]N=c1c([H])n[n-]c(N([H])[H])[n+]1[H],0.15227947,0.160451,0.00457731,0.16978322,0.14058441,0.16292633,0.00285969,0.13908341,0.14058441,0.16292633,0.00285969,0.13908341,0.15117202,0.16434298,0.0035,0.1624
+[H]OC([H])([H])C([H])([H])N([H])C(=O)N([H])[H],0.25014398,0.2582754,0.01091505,0.01465451,0.24822631,0.26619984,0.00302509,0.02955684,0.24822631,0.26619984,0.00302509,0.02955684,0.24705469,0.25537841,0.0028,0.0105
+[H]OC12C([H])([H])C([H])([H])C1(O[H])C2([H])C([H])([H])[H],0.23139456,0.25024542,0.00172252,0.0223611,0.24442008,0.26095622,0.00345883,0.0187976,0.24442008,0.26095622,0.00345883,0.0187976,0.2328474,0.251788,0.0006,0.0207
+[H]OC([H])([H])C1(C([H])([H])O[H])N([H])C1([H])[H],0.26687746,0.28210231,0.00995764,0.01228156,0.27331699,0.28824472,0.00785059,0.00351317,0.27331699,0.28824472,0.00785059,0.00351317,0.26604674,0.28186733,0.0085,0.0099
+[H]OC([H])([H])c1onc([H])c1N([H])[H],0.1957032,0.21875621,0.1051171,0.00759439,0.19024803,0.22632334,0.10940937,0.00977569,0.19024803,0.22632334,0.10940937,0.00977569,0.19230554,0.2135687,0.1198,0.003
+[H]OC1([H])C([H])([H])C2(C([H])([H])[H])OC12[H],0.26775951,0.28007371,0.00287521,0.01107586,0.28050945,0.29290819,0.00416059,0.01750667,0.28050945,0.29290819,0.00416059,0.01750667,0.27161794,0.29144787,0.0024,0.0124
+[H]C12OC3(C#N)C1([H])OC23[H],0.21535746,0.21818106,7.84e-06,0.00566666,0.20963046,0.21743778,0.00034523,0.01177991,0.20963046,0.21743778,0.00034523,0.01177991,0.22026811,0.23010958,0.0,0.0058
+[H]N1C([H])([H])C1([H])C1(C([H])([H])C([H])([H])[H])N([H])C1([H])[H],0.25646697,0.25978685,0.0132054,0.00999752,0.25969357,0.26348804,0.01314122,0.00258624,0.25969357,0.26348804,0.01314122,0.00258624,0.25487862,0.25946861,0.0116,0.01
+[H]C(=O)N1C([H])([H])C2([H])OC([H])([H])C12[H],0.2086847,0.24464462,0.00181857,0.20842984,0.20383065,0.25152478,0.00175854,0.14878084,0.20383065,0.25152478,0.00175854,0.14878084,0.20442915,0.25026291,0.0017,0.1997
+[H]OC12C([H])([H])C([H])([H])C1([H])C2([H])C#N,0.26924325,0.27591707,0.00566905,0.0073375,0.25284269,0.26908094,0.00091235,0.0590424,0.25284269,0.26908094,0.00091235,0.0590424,0.25510647,0.26630766,0.0013,0.0174
+[H]C([H])([H])C1([H])N2C([H])([H])C([H])([H])C(=O)C21[H],0.1597822,0.19964338,0.00139618,0.05155688,0.15576839,0.1885774,0.00144287,0.03731646,0.15576839,0.1885774,0.00144287,0.03731646,0.157978,0.20500244,0.0007,0.0467
+[H]C([H])([H])C12OC1([H])C(=O)C([H])([H])C2([H])[H],0.15643425,0.23344952,0.00017298,0.0034864,0.15038667,0.22295761,0.00030272,0.00065604,0.15038667,0.22295761,0.00030272,0.00065604,0.15335493,0.23845902,0.0003,0.0022
+[H]OC1([H])C([H])([H])N2C([H])([H])C([H])(C([H])([H])[H])C21[H],0.21419917,0.2386274,0.01235986,0.00467588,0.22332853,0.25289861,0.00868032,0.00792196,0.22332853,0.25289861,0.00868032,0.00792196,0.22532114,0.24781173,0.0096,0.0029
+[H]OC([H])([H])C1([H])C(=O)OC1([H])C([H])([H])[H],0.22382132,0.28286641,0.00130179,0.02419439,0.21718724,0.25060119,0.00222875,0.00541421,0.21718724,0.25060119,0.00222875,0.00541421,0.21719586,0.27425654,0.0013,0.0059
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26508202,0.30101688,0.02469087,0.001902,0.27553236,0.30313933,0.01670627,0.0045711,0.27553236,0.30313933,0.01670627,0.0045711,0.26894994,0.30415579,0.0175,0.001
+[H]OC1([H])C(=O)C(=O)N([H])C1([H])[H],0.12559834,0.1919411,7.506e-05,0.00255483,0.11724511,0.18431804,9.256e-05,0.00065488,0.11724511,0.18431804,9.256e-05,0.00065488,0.12337484,0.18942807,0.0001,0.0005
+[H]OC12C([H])([H])C([H])(C1([H])[H])C21N([H])C1([H])[H],0.25786417,0.26702864,0.00605446,0.00776481,0.26650086,0.28428743,0.00585898,0.00446398,0.26650086,0.28428743,0.00585898,0.00446398,0.2586491,0.26697282,0.0052,0.0063
+[H]C1=C([H])C([H])([H])C2(C1=O)N([H])C2([H])[H],0.14722934,0.1991256,0.00028622,0.05274719,0.14172107,0.17876096,0.00041835,0.02932669,0.14172107,0.17876096,0.00041835,0.02932669,0.14915449,0.20258801,0.0002,0.0437
+[H]C1=NC([H])([H])C([H])(OC([H])([H])C([H])([H])[H])O1,0.24835906,0.26881865,0.00749619,0.140352,0.23994171,0.27137179,0.00754747,0.13827625,0.23994171,0.27137179,0.00754747,0.13827625,0.24021932,0.26576745,0.0056,0.1324
+[H]OC([H])([H])C([H])([H])C([H])([H])O[H],0.26661678,0.2668656,1e-08,0.00097711,0.27801107,0.27888847,0.00013681,0.00218757,0.27801107,0.27888847,0.00013681,0.00218757,0.26304432,0.26327952,0.0,0.0002
+[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]C([H])([H])C([H])([H])OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H],0.26915698,0.28339859,0.01796415,0.01068655,0.27934069,0.29302608,0.01473772,0.0072316,0.27934069,0.29302608,0.01473772,0.0072316,0.27420509,0.28687993,0.0148,0.0076
+[H]OC([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26357739,0.28961115,0.00032407,0.01252017,0.27667646,0.29435282,0.0012702,0.00808576,0.27667646,0.29435282,0.0012702,0.00808576,0.26124728,0.28971698,0.0,0.0083
+[H]C#CC1(C#C[H])OC1([H])[H],0.24547368,0.26866881,0.02245407,0.05552047,0.21958234,0.22604094,0.01450101,0.00163675,0.21958234,0.22604094,0.01450101,0.00163675,0.21974994,0.22490587,0.0137,0.0006
+[H]OC([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])C12[H],0.26105203,0.26591218,0.00339117,0.0154006,0.27280431,0.27997812,0.00317163,0.00052775,0.27280431,0.27997812,0.00317163,0.00052775,0.26395203,0.26790993,0.0004,0.0032
+[H]C(=O)C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.16244513,0.24332326,4.309e-05,0.00274085,0.15765377,0.21417909,9.99e-06,0.0052348,0.15765377,0.21417909,9.99e-06,0.0052348,0.15736429,0.23570282,0.0001,0.0051
+[H]OC1([H])C2([H])C([H])([H])C3([H])C([H])(C2([H])[H])C13[H],0.26377803,0.29303329,0.01093338,0.00460703,0.27677402,0.29967348,0.00584361,0.00593828,0.27677402,0.29967348,0.00584361,0.00593828,0.26700222,0.29410118,0.0079,0.0014
+[H]c1nnn([H])c(=O)c1[H],0.13938374,0.17151837,0.00252748,0.05144855,0.12970934,0.16613154,0.00253679,0.00118464,0.12970934,0.16613154,0.00253679,0.00118464,0.1415731,0.17490474,0.0037,0.0613
+[H]C#CC#CC([H])([H])OC([H])=O,0.19734395,0.20971661,6.035e-05,0.00461691,0.16840803,0.18087038,9.115e-05,0.00243659,0.16840803,0.18087038,9.115e-05,0.00243659,0.16723516,0.17899494,0.0001,0.0016
+[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]N([H])C(=O)N1C([H])([H])C1([H])[H],0.23038553,0.27037956,0.0073672,0.0556278,0.22847736,0.27220002,0.00504216,0.10287076,0.22847736,0.27220002,0.00504216,0.10287076,0.22779804,0.27004139,0.005,0.0754
+[H]C1=C(C([H])([H])[H])C([H])([H])OC([H])([H])OC1([H])[H],0.24625558,0.26606167,0.00182608,0.30009144,0.23558102,0.25101168,0.00404511,0.26366709,0.23558102,0.25101168,0.00404511,0.26366709,0.25024086,0.25246419,0.1796,0.155
+[H]C(=O)C1([H])C2([H])OC(=O)C21[H],0.15867981,0.22044123,2.743e-05,0.00185224,0.15172217,0.21006898,1.222e-05,0.00219486,0.15172217,0.21006898,1.222e-05,0.00219486,0.15367098,0.21430369,0.0,0.0017
+[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C([H])=C([H])C1([H])[H],0.26839488,0.27977316,0.01416436,0.08406536,0.25866585,0.26982831,0.00771835,0.21848148,0.25866585,0.26982831,0.00771835,0.21848148,0.2616111,0.26912266,0.2231,0.0029
+[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]OC1([H])C([H])([H])C23OC([H])(C2([H])[H])C13[H],0.23683531,0.26021325,0.00145869,0.01781538,0.2562191,0.27403166,0.00030564,0.00047181,0.2562191,0.27403166,0.00030564,0.00047181,0.2534454,0.27555012,0.0009,0.0005
+[H]C#CC([H])([H])c1onnc1[H],0.21890192,0.22170382,0.00685733,0.1413334,0.20526035,0.2231166,0.00783378,0.14554168,0.20526035,0.2231166,0.00783378,0.14554168,0.20830988,0.21884223,0.0072,0.1649
+[H]C1=NC([H])(C([H])([H])[H])C2([H])C([H])([H])C2([H])O1,0.23077582,0.25285343,0.00578758,0.10350379,0.22129189,0.25052392,0.00538042,0.07816218,0.22129189,0.25052392,0.00538042,0.07816218,0.22262374,0.25232454,0.0045,0.0921
+[H]N([H])C(=O)C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H],0.20790728,0.25115107,0.00141416,0.00603896,0.20467132,0.24337539,0.00304538,0.04633805,0.20467132,0.24337539,0.00304538,0.04633805,0.20570067,0.25327635,0.0015,0.02
+[H]OC([H])(C([H])([H])C([H])([H])[H])C1(O[H])C([H])([H])C1([H])[H],0.27055514,0.28698208,0.00571785,0.01022207,0.27539312,0.29072707,0.0017426,0.00252475,0.27539312,0.29072707,0.0017426,0.00252475,0.2711843,0.2845243,0.0041,0.0024
+[H]N=C(N(C(=O)N([H])[H])C([H])([H])[H])C([H])([H])[H],0.23203889,0.2341193,0.26230708,0.00132213,0.2260994,0.230191,0.00024953,0.00072181,0.2260994,0.230191,0.00024953,0.00072181,0.23066449,0.23635696,0.0007,0.2061
+[H]C#CC([H])(OC([H])([H])[H])C1([H])OC1([H])[H],0.26132109,0.27167945,0.00080692,0.00669327,0.23860878,0.25486581,0.0013152,0.00403888,0.23860878,0.25486581,0.0013152,0.00403888,0.23353829,0.24837767,0.0008,0.002
+[H]OC1([H])C([H])([H])C2([H])N3C([H])(C2([H])[H])C31[H],0.25441354,0.26402126,0.01246154,0.00213394,0.25921655,0.27691939,0.01771631,0.00270508,0.25921655,0.27691939,0.01771631,0.00270508,0.25920034,0.26917778,0.0086,0.0053
+[H]c1nc2nonc2n1[H],0.20024514,0.21214876,0.08816699,0.17709543,0.18889157,0.1963542,3.39e-06,0.06882426,0.18889157,0.1963542,3.39e-06,0.06882426,0.19695066,0.19848678,0.0807,0.0
+[H]N([H])c1c(C([H])([H])[H])nn([H])c1C([H])([H])[H],0.21359053,0.21941747,0.03962791,0.06653627,0.21629629,0.22722201,0.11102887,0.006117,0.21629629,0.22722201,0.11102887,0.006117,0.21039724,0.22134486,0.0268,0.1167
+[H]C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])[H],0.21499743,0.21554788,0.00085246,0.0005451,0.21080581,0.21313148,0.00126101,0.00089893,0.21080581,0.21313148,0.00126101,0.00089893,0.2098019,0.2126316,0.0012,0.0004
+[H]c1c([H])c(C([H])([H])[H])n(C([H])([H])C([H])([H])[H])c1[H],0.23175362,0.23319398,0.06528801,0.01664084,0.22722077,0.23641424,0.07573615,0.09484582,0.22722077,0.23641424,0.07573615,0.09484582,0.22357922,0.22977883,0.1133,0.0531
+[H]OC([H])([H])C(C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.15918146,0.26364144,0.00012638,0.00220453,0.1543556,0.2347189,0.0001238,0.00132133,0.1543556,0.2347189,0.0001238,0.00132133,0.15474038,0.25710196,0.0001,0.0014
+[H]N=C([H])OC([H])([H])C(=O)C([H])([H])O[H],0.16886338,0.23850113,0.00032529,0.00264206,0.1616195,0.21628583,0.00043024,0.00093923,0.1616195,0.21628583,0.00043024,0.00093923,0.16413719,0.23070491,0.0003,0.0018
+[H]C#CC([H])(O[H])C([H])([H])OC([H])=O,0.22074808,0.2611699,0.0018124,0.00062922,0.21436349,0.23825985,0.00220449,9.905e-05,0.21436349,0.23825985,0.00220449,9.905e-05,0.21281167,0.23375878,0.0018,0.0
+[H]C1=C([H])C([H])([H])C([H])([H])OC1([H])C#N,0.24621297,0.27223542,0.00594694,0.00400975,0.23377489,0.25478428,0.00562364,0.00132465,0.23377489,0.25478428,0.00562364,0.00132465,0.24906855,0.26050494,0.0046,0.2204
+[H]C#CC(=O)C1([H])C([H])([H])C1([H])[H],0.15285903,0.21550813,3.98e-05,0.00026293,0.14564611,0.1860891,1.12e-05,0.00034216,0.14564611,0.1860891,1.12e-05,0.00034216,0.1508964,0.18823739,0.0,0.0002
+[H]N1C(=O)C(=O)C([H])(C([H])([H])[H])C1([H])[H],0.12467305,0.18925076,3.829e-05,0.00079254,0.11768333,0.18238103,2.165e-05,0.00033847,0.11768333,0.18238103,2.165e-05,0.00033847,0.12227971,0.18722311,0.0,0.0003
+[H]ON=C(C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])[H],0.23253185,0.25484816,0.00378205,0.26076664,0.22233518,0.23703091,0.00321049,0.01575912,0.22233518,0.23703091,0.00321049,0.01575912,0.22744525,0.25416201,0.0024,0.208
+[H]OC1(C([H])([H])[H])C(=O)C([H])([H])N([H])C1([H])[H],0.14763293,0.2185182,0.00026069,0.00446812,0.13977902,0.19403119,0.00027884,0.00380882,0.13977902,0.19403119,0.00027884,0.00380882,0.14526273,0.2149321,0.0002,0.0033
+[H]N1C(=O)C2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.21018415,0.25741204,0.00063017,0.0736635,0.20780291,0.26831436,0.00105498,0.07138177,0.20780291,0.26831436,0.00105498,0.07138177,0.20817023,0.26214029,0.0006,0.0017
+[H]C(=O)C12C3([H])C([H])([H])C1([H])C2([H])C3([H])[H],0.16615846,0.23639746,1.147e-05,0.35072461,0.15927788,0.23532309,1.05e-06,0.29797669,0.15927788,0.23532309,1.05e-06,0.29797669,0.16192488,0.23551908,0.0,0.3178
+[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])O[H],0.26765383,0.26964082,0.00065958,0.00747329,0.27646593,0.28001082,0.00272312,0.00171507,0.27646593,0.28001082,0.00272312,0.00171507,0.26494426,0.26788053,0.0002,0.005
+[H]C(=O)c1c([H])nc([H])n1C([H])([H])[H],0.1472627,0.1923163,0.00022703,0.33220775,0.13964114,0.18954679,0.00019042,8.187e-05,0.13964114,0.18954679,0.00019042,8.187e-05,0.14481072,0.18680785,0.0003,0.3085
+[H]N=C1OC2(C([H])([H])[H])C([H])([H])C12O[H],0.24477814,0.24849872,0.01156504,0.02237009,0.23863047,0.2437387,0.01650402,0.0041995,0.23863047,0.2437387,0.01650402,0.0041995,0.24181424,0.24924495,0.0124,0.0034
+[H]OC([H])([H])C1([H])N=C(C([H])([H])[H])OC1([H])[H],0.25128807,0.25497201,0.01717053,0.13946752,0.24317727,0.24679448,0.00563175,0.10741067,0.24317727,0.24679448,0.00563175,0.10741067,0.24608818,0.25370999,0.0071,0.158
+[H]C1([H])OC2(C(=O)C1([H])[H])C([H])([H])C2([H])[H],0.16249378,0.20969911,0.00144044,0.07422359,0.15906603,0.1983899,0.00168742,0.0609351,0.15906603,0.1983899,0.00168742,0.0609351,0.16084077,0.21341068,0.0009,0.0759
+[H]OC([H])(c1nonc1[H])C([H])([H])[H],0.22563167,0.23426739,0.00052875,0.07210551,0.2059141,0.21808474,0.01225131,0.00648623,0.2059141,0.21808474,0.01225131,0.00648623,0.219184,0.23917196,0.0009,0.0746
+[H]Oc1c(C([H])([H])[H])c(C([H])([H])[H])nn1[H],0.21431026,0.23930633,1.198e-05,0.07307301,0.21472266,0.24577573,2.331e-05,0.07386665,0.21472266,0.24577573,2.331e-05,0.07386665,0.20756019,0.24227728,0.0,0.1062
+[H]c1oc(=O)c(C([H])([H])[H])c([H])c1[H],0.172603,0.18039084,0.17523782,3.183e-05,0.17012585,0.17651782,0.17416073,8.26e-06,0.17012585,0.17651782,0.17416073,8.26e-06,0.16871248,0.18831089,0.1779,0.0001
+[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(F)(F)F,0.37578938,0.37579375,0.0960297,0.09606184,0.37424203,0.37424545,0.04746806,0.0475357,0.37424203,0.37424545,0.04746806,0.0475357,0.36503105,0.3650384,0.0651,0.0651
+[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([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])N1C([H])([H])C1([H])[H],0.26060188,0.27406529,0.0589751,0.00764281,0.2704731,0.28206001,0.04133275,0.02082053,0.2704731,0.28206001,0.04133275,0.02082053,0.26879192,0.2777808,0.0404,0.0108
+[H]C(=O)C1([H])C([H])(C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H],0.1580631,0.26753138,1.463e-05,0.0246982,0.15163504,0.25283778,9.86e-06,0.03604864,0.15163504,0.25283778,9.86e-06,0.03604864,0.15350928,0.26627826,0.0,0.06
+[H]C([H])([H])OC12C([H])([H])C3([H])C([H])(C1([H])[H])C32[H],0.25784822,0.27815984,0.00060286,0.00039733,0.27276027,0.29056849,0.00032601,0.00011608,0.27276027,0.29056849,0.00032601,0.00011608,0.26699487,0.28361659,0.0001,0.0001
+[H]OC([H])([H])C1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H],0.25087738,0.26565894,0.00193759,0.0045951,0.25333364,0.27608826,0.00341482,0.00119616,0.25333364,0.27608826,0.00341482,0.00119616,0.25730408,0.2668883,0.0008,0.003
+[H]C1=C(C#N)C([H])([H])OC1([H])C([H])([H])[H],0.19896622,0.25053188,0.06744705,0.17211533,0.180071,0.22617471,0.06607184,0.03304894,0.180071,0.22617471,0.06607184,0.03304894,0.19947901,0.23247991,0.1427,0.0683
+[H]OC([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.26569123,0.31780862,0.00059976,0.00313249,0.27821439,0.3076155,0.00097287,0.00668363,0.27821439,0.3076155,0.00097287,0.00668363,0.26256291,0.31261181,0.0002,0.0081
+[H]C#CC([H])(C([H])=O)C(=O)C([H])([H])[H],0.15722306,0.16877152,0.00509306,0.00188876,0.15012963,0.16099673,0.00722265,0.00179083,0.15012963,0.16099673,0.00722265,0.00179083,0.15249868,0.16383217,0.0031,0.0014
+[H]OC([H])([H])C#CC1([H])C([H])([H])C1([H])O[H],0.24879429,0.25903922,0.02138884,0.04043876,0.22518594,0.23557157,0.00697084,0.00488359,0.22518594,0.23557157,0.00697084,0.00488359,0.22618842,0.23531696,0.0085,0.0187
+[H]OC1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H],0.26331288,0.26721718,0.07789695,0.00465168,0.25801823,0.26389787,0.2253875,0.04028479,0.25801823,0.26389787,0.2253875,0.04028479,0.25090602,0.26195654,0.1797,0.1591
+[H]OC(C([H])=O)(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.15949564,0.25630447,0.00013112,0.01759314,0.15488113,0.22395005,0.00021513,0.01161039,0.15488113,0.22395005,0.00021513,0.01161039,0.1552365,0.24437934,0.0001,0.0143
+[H]C([H])([H])C1([H])C([H])([H])C([H])([H])OC12C([H])([H])C2([H])[H],0.25089839,0.26515419,0.00109195,0.02722744,0.26190055,0.27603114,0.00242852,0.01405142,0.26190055,0.27603114,0.00242852,0.01405142,0.261714,0.27449909,0.0015,0.0234
+[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]C(=O)C([H])(C([H])([H])[H])C1([H])C([H])([H])C1([H])C([H])([H])[H],0.16114264,0.27598315,0.00090459,0.01189151,0.15551311,0.23691751,0.00104231,0.00465348,0.15551311,0.23691751,0.00104231,0.00465348,0.15628018,0.25875567,0.0007,0.0099
+[H]c1c(C([H])([H])[H])c(C([H])([H])[H])n(C([H])([H])[H])c1[H],0.22495489,0.22820751,0.0026038,0.04856221,0.22793614,0.23330553,0.00283306,0.13582942,0.22793614,0.23330553,0.00283306,0.13582942,0.21941185,0.22565923,0.003,0.1552
+[H]c1nc(F)c([H])c(F)c1[H],0.20004044,0.24551052,0.02012901,0.02447249,0.20295285,0.21081066,0.00251097,0.0244062,0.20295285,0.21081066,0.00251097,0.0244062,0.20800118,0.21184149,0.0315,0.0024
+[H]C(=O)C1(C([H])([H])[H])N([H])C1(C([H])([H])[H])C([H])([H])[H],0.160755,0.20268166,0.00072055,0.10670651,0.157328,0.18802798,0.00042334,0.07407695,0.157328,0.18802798,0.00042334,0.07407695,0.15747086,0.2028967,0.0004,0.0889
+[H]OC1([H])C([H])([H])OC([H])([H])C([H])(O[H])C1([H])[H],0.25926472,0.2633079,0.01187217,0.00180313,0.26556382,0.27340349,0.00834064,0.00181802,0.26556382,0.27340349,0.00834064,0.00181802,0.2601301,0.26327952,0.0078,0.0019
+[H]c1onc([H])c(=O)c1[H],0.19486643,0.21632546,0.15508727,0.14202072,0.13100182,0.17589864,0.00016433,0.00024052,0.13100182,0.17589864,0.00016433,0.00024052,0.14036772,0.19343742,0.0003,0.0017
+[H]C(=O)C(C([H])=O)(C([H])=O)C([H])([H])[H],0.15440066,0.1544294,0.00115158,0.00114616,0.14941969,0.14949417,0.00153411,0.00153125,0.14941969,0.14949417,0.00153411,0.00153125,0.15052524,0.15056566,0.0006,0.0006
+[H]C1([H])OC([H])([H])C2(C([H])([H])O1)C([H])([H])C2([H])[H],0.29921961,0.31427101,0.08851975,0.02343435,0.29961082,0.30539715,0.00920957,0.05367177,0.29961082,0.30539715,0.00920957,0.05367177,0.29754459,0.30391692,0.0058,0.072
+[H]C1([H])OC([H])([H])C2([H])OC([H])(C1([H])[H])C2([H])[H],0.26237719,0.27502563,0.00324227,0.04559143,0.27587798,0.29194092,0.00184793,0.01939781,0.27587798,0.29194092,0.00184793,0.01939781,0.2738817,0.28756347,0.0026,0.0221
+[H]C(=NC([H])([H])C([H])([H])[H])OC([H])([H])C#N,0.219238,0.26315875,0.00112692,0.06952645,0.20956048,0.24039467,0.00104674,0.00212473,0.20956048,0.24039467,0.00104674,0.00212473,0.21066918,0.2575503,0.0008,0.1201
+[H]c1onc2c1C([H])([H])C([H])([H])O2,0.21852345,0.25151524,0.08905836,0.07700075,0.22592843,0.24497897,0.08471393,0.0069053,0.22592843,0.24497897,0.08471393,0.0069053,0.22953261,0.24174074,0.1193,0.0873
+[H]OC([H])(C([H])=O)C([H])([H])C([H])=O,0.16055698,0.17113035,0.00033059,0.00081496,0.15475733,0.16558584,0.00077854,0.00240848,0.15475733,0.16558584,0.00077854,0.00240848,0.15515933,0.16627967,0.0002,0.0005
+[H]Oc1c([H])c([H])c(C([H])([H])O[H])n1[H],0.20656412,0.21952448,0.01578093,0.22381055,0.2128066,0.21861051,0.03732823,0.22106218,0.2128066,0.21861051,0.03732823,0.22106218,0.19888367,0.21235598,0.0089,0.222
+[H]OC1([H])C([H])=C([H])C(=O)C1([H])C([H])([H])[H],0.14192726,0.22504949,0.00023395,0.00515833,0.13558134,0.19713572,0.0001599,0.00105975,0.13558134,0.19713572,0.0001599,0.00105975,0.14328562,0.22153228,0.0003,0.0018
+[H]OC(C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.16093504,0.25957979,0.00034083,0.01071676,0.15602261,0.22528688,0.0004883,0.00951457,0.15602261,0.22528688,0.0004883,0.00951457,0.15624711,0.24643363,0.0003,0.0109
+[H]C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H],0.3016108,0.31855261,0.01095264,0.00289192,0.3123388,0.32610701,0.01344647,0.0059156,0.3123388,0.32610701,0.01344647,0.0059156,0.30480625,0.31926711,0.0149,0.0033
+[H]OC1([H])C([H])([H])C1([H])C([H])(C#N)C([H])([H])[H],0.27107913,0.30303287,0.0036215,0.01638625,0.2832211,0.28492769,0.00105822,0.0005212,0.2832211,0.28492769,0.00105822,0.0005212,0.268531,0.28185998,0.0016,0.0001
+[H]OC([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.26371031,0.2743503,0.00036382,0.00648029,0.27676819,0.28221409,0.00158113,0.00722461,0.27676819,0.28221409,0.00158113,0.00722461,0.2613024,0.27407279,0.0001,0.0056
+[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]N1C2([H])C([H])(OC([H])([H])[H])C([H])([H])C12C([H])([H])[H],0.23748012,0.26664843,0.01458704,0.02250922,0.24598635,0.27598822,0.00991554,0.01871745,0.24598635,0.27598822,0.00991554,0.01871745,0.23935203,0.2738229,0.0118,0.0263
+[H]C1([H])C([H])([H])C23OC([H])(C([H])([H])C12[H])C3([H])[H],0.25665971,0.26691356,0.01059801,0.00476687,0.27419491,0.29481519,0.0006349,0.00851438,0.27419491,0.29481519,0.0006349,0.00851438,0.27391845,0.28507187,0.002,0.0075
+[H]c1nn2c([H])nnc2n1[H],0.20893764,0.22266221,0.0557803,0.00238525,0.20545943,0.2060918,0.04193948,0.00251444,0.20545943,0.2060918,0.04193948,0.00251444,0.21429634,0.22679111,0.0563,0.0052
+[H]OC12C([H])([H])N3C4([H])C3([H])C1([H])C42[H],0.24420746,0.25298679,0.00244918,0.00086066,0.25552447,0.26610981,0.00040834,0.00149854,0.25552447,0.26610981,0.00040834,0.00149854,0.24754713,0.25619057,0.0011,0.0003
+[H]C1=C2C3([H])OC3([H])C2([H])C([H])([H])C1([H])[H],0.22007945,0.23835305,0.00199434,0.08229576,0.21645022,0.23011475,0.00948526,0.07847994,0.21645022,0.23011475,0.00948526,0.07847994,0.22492057,0.23371101,0.1067,0.0491
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])C([H])([H])C2([H])C1([H])[H],0.25851853,0.27962041,0.00623262,0.01719914,0.26734738,0.28574063,0.00757346,0.00828809,0.26734738,0.28574063,0.00757346,0.00828809,0.27054853,0.29035642,0.0077,0.0132
+[H]N1C2([H])C([H])([H])C([H])([H])C([H])([H])C12C#N,0.26658282,0.28623832,0.01637242,0.05316822,0.25489604,0.26509458,0.01619127,0.02139769,0.25489604,0.26509458,0.01619127,0.02139769,0.25899087,0.27152239,0.0161,0.0153
+[H]c1nn([H])nc1C#N,0.22980867,0.25839601,0.10615277,0.1461682,0.22794239,0.23205025,0.00032014,0.16190858,0.22794239,0.23205025,0.00032014,0.16190858,0.23112386,0.23307892,0.2023,0.0002
+[H]C#CC1([H])C([H])([H])C([H])([H])C12OC2([H])[H],0.26024122,0.27179655,0.00310264,0.01573808,0.24059259,0.25231009,0.00140087,0.0105885,0.24059259,0.25231009,0.00140087,0.0105885,0.23555215,0.24573171,0.0002,0.0078
+[H]N=C1OC([H])(C([H])([H])[H])C2([H])N([H])C12[H],0.23564431,0.2534938,0.01992355,0.00575826,0.22602112,0.24821322,0.01428085,0.01562871,0.22602112,0.24821322,0.01428085,0.01562871,0.23075269,0.25053485,0.0135,0.0144
+[H]C(=O)N([H])C(=O)OC([H])([H])C([H])([H])[H],0.1935702,0.24163703,0.00080321,0.00035468,0.18517747,0.22832248,0.00067901,0.00047545,0.18517747,0.22832248,0.00067901,0.00047545,0.18633745,0.23286578,0.0008,0.0003
+[H]N=C1N([H])C2(C([H])([H])[H])C([H])([H])OC12[H],0.21645277,0.23613492,0.03466374,0.03738481,0.21533212,0.24338879,0.01496166,0.05176765,0.21533212,0.24338879,0.01496166,0.05176765,0.21742003,0.23769464,0.0199,0.0421
+[H]N=C1N(C([H])=O)C([H])=NC1([H])[H],0.2132673,0.23050845,0.2496421,0.14918429,0.18165338,0.19771664,0.00247353,0.00014009,0.18165338,0.19771664,0.00247353,0.00014009,0.18395242,0.21018777,0.0024,0.0
+[H]OC1([H])C(O[H])(C([H])=O)C1([H])C([H])([H])[H],0.16266419,0.2190209,0.00019362,0.17932551,0.15853222,0.20663059,0.00048588,0.1343035,0.15853222,0.20663059,0.00048588,0.1343035,0.15910988,0.21549437,0.0003,0.1491
+[H]C(=O)C1([H])C([H])([H])N2C([H])([H])C2([H])C1([H])[H],0.16325163,0.21739474,5.486e-05,0.00767466,0.15861971,0.18286667,0.00012825,0.00330515,0.15861971,0.18286667,0.00012825,0.00330515,0.15877179,0.21474468,0.0,0.0048
+[H]N1C([H])([H])C1([H])c1nnon1,0.2126095,0.22077609,0.00594958,0.02392763,0.17935858,0.20013977,0.01235724,0.00679217,0.17935858,0.20013977,0.01235724,0.00679217,0.20210291,0.21445069,0.0065,0.0253
+[H]C(=O)N([H])C([H])=O,0.17265088,0.24579822,0.00158622,0.20462287,0.16236579,0.19779148,0.00134376,0.0,0.16236579,0.19779148,0.00134376,0.0,0.16521027,0.19840226,0.0016,0.0
+[H]OC1(C([H])([H])[H])C([H])([H])N(C([H])=O)C1([H])[H],0.20914205,0.24666246,0.0024019,0.26351282,0.20448202,0.25489463,0.0022685,0.16947552,0.20448202,0.25489463,0.0022685,0.16947552,0.20487014,0.25123309,0.0021,0.2287
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])OC1([H])[H],0.26945832,0.27580284,0.01038146,0.07119811,0.27948857,0.28872195,0.01347104,0.06038959,0.27948857,0.28872195,0.01347104,0.06038959,0.27690249,0.28309843,0.0071,0.0635
+[H]OC([H])(C#N)C#N,0.27949143,0.30027233,0.02247826,0.00300283,0.25849516,0.26697472,0.0147886,0.00164019,0.25849516,0.26697472,0.0147886,0.00164019,0.26488546,0.26605409,0.0,0.0013
+[H]N([H])C(=O)C1([H])OC([H])([H])OC1([H])[H],0.21346886,0.2637183,0.00088479,0.01197583,0.21052628,0.27413321,0.00172914,0.01266448,0.21052628,0.27413321,0.00172914,0.01266448,0.21099258,0.2724301,0.0008,0.0178
+[H]C([H])([H])C(=O)C1([H])N2C([H])([H])C([H])([H])C21[H],0.15895925,0.20139291,0.00055358,0.09633218,0.15548769,0.1887196,0.00058704,0.06877042,0.15548769,0.1887196,0.00058704,0.06877042,0.15694534,0.20557573,0.0002,0.0815
+[H]C([H])([H])C#CC1([H])C2([H])OC([H])([H])C12[H],0.24885805,0.25291544,0.00281984,0.00266488,0.22787069,0.24133701,0.0006266,0.04985976,0.22787069,0.24133701,0.0006266,0.04985976,0.22769882,0.24051331,0.0004,0.0301
+[H]C(=O)n1c([H])nnc1[H],0.18461645,0.1920482,0.00147381,0.0001955,0.16995718,0.17653575,3.3e-07,0.00177458,0.16995718,0.17653575,3.3e-07,0.00177458,0.18067071,0.19446273,0.0016,0.0001
+[H]C(=O)C([H])([H])N([H])C([H])([H])C([H])([H])C#N,0.16032316,0.22810067,9.361e-05,0.00354716,0.15499686,0.19192791,7.625e-05,0.00382196,0.15499686,0.19192791,7.625e-05,0.00382196,0.15493516,0.21275287,0.0001,0.0042
+[H]C#CC1([H])N([H])C1(C([H])=O)C([H])([H])[H],0.16129171,0.2099914,0.00092428,0.15023999,0.15722365,0.19138355,0.00088638,0.12203839,0.15722365,0.19138355,0.00088638,0.12203839,0.15773913,0.20580725,0.0007,0.148
+[H]C([H])([H])C1([H])OC2([H])C([H])([H])OC([H])([H])C12[H],0.2699997,0.27579396,0.01884759,0.00239688,0.28291757,0.2883793,0.01663942,0.0013583,0.28291757,0.2883793,0.01663942,0.0013583,0.28222747,0.28719598,0.009,0.0215
+[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]c1c(C([H])([H])[H])nnn1[H],0.22234384,0.23446541,0.00813286,0.05635634,0.21016437,0.24377497,0.00933434,0.07245737,0.21016437,0.24377497,0.00933434,0.07245737,0.21420814,0.23710297,0.0087,0.0919
+[H]N1C2([H])C(=O)C3(C([H])([H])C3([H])[H])C12[H],0.1668032,0.21162809,0.00113805,0.01353598,0.1601504,0.19640135,0.00121196,0.0102049,0.1601504,0.19640135,0.00121196,0.0102049,0.16279951,0.2082033,0.0008,0.013
+[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(C([H])([H])[H])C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.25616456,0.27885067,0.00817771,0.0557047,0.26900237,0.28888575,0.00315328,0.0583485,0.26900237,0.28888575,0.00315328,0.0583485,0.25664994,0.27982039,0.0041,0.0516
+[H]C#CC([H])([H])C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])[H],0.27135013,0.27331228,0.00092328,0.01547783,0.25016344,0.26196294,3.977e-05,0.00337032,0.25016344,0.26196294,3.977e-05,0.00337032,0.24274399,0.25298236,0.0,0.0023
+[H]OC([H])([H])C1([H])OC12C([H])([H])OC2([H])[H],0.25882996,0.27918751,4.752e-05,0.00468552,0.27276108,0.2847431,0.00027092,0.0054209,0.27276108,0.2847431,0.00027092,0.0054209,0.26390426,0.27848639,0.0001,0.0051
+[H]C1([H])OC(=O)C(=O)C1([H])[H],0.12451392,0.19052643,2.881e-05,0.00015582,0.11638689,0.18068021,8.89e-06,0.0001288,0.11638689,0.18068021,8.89e-06,0.0001288,0.12079136,0.18568699,0.0,0.0001
+[H]C1([H])C([H])([H])C([H])([H])C([H])(C#N)C1([H])[H],0.31167016,0.32373678,0.00076526,0.00863156,0.28415248,0.2973243,7.984e-05,0.00598192,0.28415248,0.2973243,7.984e-05,0.00598192,0.27966604,0.29098116,0.0001,0.0045
+[H]C([H])([H])N1C([H])([H])C1([H])C(=O)C([H])([H])C([H])([H])[H],0.158313,0.20859128,0.00621161,0.08452988,0.15312234,0.19555744,0.00864151,0.05464567,0.15312234,0.19555744,0.00864151,0.05464567,0.15701884,0.20958508,0.0041,0.0693
+[H]C([H])([H])C12C([H])([H])C3([H])C([H])([H])C([H])(C1([H])[H])C32[H],0.28357089,0.28826168,0.02164534,0.00183285,0.29539635,0.29616279,0.00755814,0.00254737,0.29539635,0.29616279,0.00755814,0.00254737,0.28809634,0.2888791,0.0134,0.0145
+[H]C([H])([H])C1([H])N2C([H])([H])C3([H])C2([H])C13C([H])([H])[H],0.24677598,0.25097885,0.00111607,0.00411336,0.2618558,0.26713215,0.00251263,0.00066223,0.2618558,0.26713215,0.00251263,0.00066223,0.26120318,0.26142368,0.0061,0.0045
+[H]C([H])([H])C1(C([H])([H])[H])C2([H])C3([H])OC3([H])C21[H],0.23648625,0.25597856,0.00068319,0.01184842,0.2426308,0.26661199,0.00019216,0.00769663,0.2426308,0.26661199,0.00019216,0.00769663,0.2382275,0.26402553,0.001,0.0078
+[H]C([H])([H])C12C3([H])OC1([H])C1([H])C3([H])C12[H],0.25674325,0.26787076,0.00687222,0.0036413,0.28241608,0.28832688,0.00514464,0.00055876,0.28241608,0.28832688,0.00514464,0.00055876,0.27353993,0.2736171,0.0063,0.0048
+[H]OC12C([H])([H])C3([H])C1([H])OC32C([H])([H])[H],0.24196632,0.25852112,0.00155473,0.00595808,0.26008377,0.27633151,0.0014556,0.00935078,0.26008377,0.27633151,0.0014556,0.00935078,0.25358504,0.27048606,0.0018,0.0013
+[H]C#CC1([H])N2C3([H])C([H])([H])C2([H])C13[H],0.23985108,0.25527247,0.02873424,0.01194587,0.22728065,0.23891646,0.02313598,0.0105817,0.22728065,0.23891646,0.02313598,0.0105817,0.22869105,0.23926016,0.008,0.0233
+[H]C([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.27589398,0.29255478,0.02238478,0.00817635,0.28525009,0.31004429,0.01677437,0.02322238,0.28525009,0.31004429,0.01677437,0.02322238,0.27439251,0.29279658,0.0169,0.003
+[H]C(=O)OC1(C([H])=O)C([H])([H])C1([H])[H],0.1691836,0.21831694,0.00014177,0.00091098,0.16346026,0.21129509,9.233e-05,0.00244161,0.16346026,0.21129509,9.233e-05,0.00244161,0.16407839,0.21048176,0.0001,0.0009
+[H]C1([H])C2([H])OC3([H])C([H])([H])C3([H])C([H])([H])C12[H],0.27647544,0.28895289,0.0110583,0.00192511,0.28385406,0.29274512,0.01027308,0.00074545,0.28385406,0.29274512,0.01027308,0.00074545,0.28148513,0.29042624,0.0107,0.0047
+[H]c1onnc1OC([H])([H])[H],0.190872,0.2218589,0.07760539,0.00630899,0.19404125,0.20695681,0.07533042,0.00750476,0.19404125,0.20695681,0.07533042,0.00750476,0.19337863,0.2095814,0.0864,0.0063
+[H]C#CC(=NO[H])C([H])([H])C([H])([H])C([H])([H])[H],0.21255884,0.2178308,0.00180692,0.23128855,0.19502024,0.2034853,0.00054178,0.00089515,0.19502024,0.2034853,0.00054178,0.00089515,0.19847576,0.20603142,0.0001,0.1897
+[H]OC12C([H])([H])C1([H])OC2([H])C([H])([H])[H],0.24594913,0.26297827,0.01283825,0.02226578,0.26059829,0.27244594,0.00688945,0.02312234,0.26059829,0.27244594,0.00688945,0.02312234,0.25302278,0.26734767,0.0085,0.0189
+[H]OC([H])([H])C1([H])OC([H])([H])OC1([H])C([H])([H])[H],0.28248248,0.28478354,0.00860114,0.01125764,0.28591802,0.2957238,0.00160054,0.00640185,0.28591802,0.2957238,0.00160054,0.00640185,0.281724,0.29091501,0.0032,0.0087
+[H]N=C([H])N([H])C(=O)C([H])([H])[H],0.18575493,0.223863,4.053e-05,0.00346479,0.17510017,0.21417601,2.122e-05,0.00352572,0.17510017,0.21417601,2.122e-05,0.00352572,0.17982547,0.21620731,0.0001,0.0023
+[H]C([H])([H])OC1(C([H])([H])[H])C([H])([H])C(=O)C1([H])[H],0.16131266,0.24195761,4.115e-05,0.00407931,0.15674484,0.21646145,5.105e-05,0.00225929,0.15674484,0.21646145,5.105e-05,0.00225929,0.15755171,0.24290202,0.0,0.0036
+[H]C#CC#CC(=O)C([H])([H])C([H])([H])[H],0.14730059,0.17780173,5.49e-06,8e-08,0.13442873,0.1479018,6.9e-07,2.03e-06,0.13442873,0.1479018,6.9e-07,2.03e-06,0.14078299,0.15186291,0.0,0.0
+[H]C#CC1([H])C(=O)OC1([H])C([H])([H])[H],0.2253443,0.25693835,0.00263123,0.00706088,0.21580701,0.23607175,0.00502367,0.00243003,0.21580701,0.23607175,0.00502367,0.00243003,0.21689084,0.23267835,0.0028,0.0012
+[H]Oc1nc(O[H])c(N([H])[H])o1,0.22598229,0.23671414,0.00041765,0.00096973,0.2240156,0.2336245,0.15889668,0.00035774,0.2240156,0.2336245,0.15889668,0.00035774,0.22147716,0.22387689,0.0001,0.167
+[H]OC([H])([H])c1c([H])c([H])nc([H])c1[H],0.1863683,0.19579025,0.0037694,0.02167322,0.18044762,0.19103389,0.00391125,0.00029138,0.18044762,0.19103389,0.00391125,0.00029138,0.1893803,0.20218009,0.0039,0.0002
+[H]OC([H])([H])C12N(C(=O)C1([H])[H])C2([H])[H],0.18586452,0.24018883,0.00215906,0.00681576,0.17973974,0.22900381,0.00171684,0.00313486,0.17973974,0.22900381,0.00171684,0.00313486,0.18160047,0.23634961,0.0013,0.0031
+[H]OC([H])([H])C([H])([H])C1([H])N(C([H])=O)C1([H])[H],0.19490968,0.24797404,0.00681049,0.20799711,0.19062644,0.2552741,0.00420081,0.17548192,0.19062644,0.2552741,0.00420081,0.17548192,0.19075105,0.25267366,0.0043,0.1784
+[H]OC([H])([H])C12C([H])=C([H])C([H])([H])C1([H])N2[H],0.22022204,0.25113761,0.01318187,0.00906096,0.20583309,0.24630262,0.00848914,0.1492997,0.20583309,0.24630262,0.00848914,0.1492997,0.21888633,0.24386485,0.0194,0.1431
+[H]N1C([H])([H])C1(C#CC([H])([H])[H])C([H])([H])[H],0.24903431,0.26241706,0.01756102,0.00695235,0.22822001,0.24117318,0.00675418,0.0540181,0.22822001,0.24117318,0.00675418,0.0540181,0.22901445,0.24147614,0.0073,0.0241
+[H]c1c(C(=O)C([H])([H])[H])nnn1[H],0.15442801,0.21718364,0.00013126,0.00042505,0.14764937,0.20114674,0.00010267,0.00098877,0.14764937,0.20114674,0.00010267,0.00098877,0.15286617,0.21513055,0.0001,0.0089
+[H]C#CC([H])([H])C1([H])C(=O)N([H])C1([H])[H],0.22231296,0.26493384,0.00093596,0.03508786,0.21726681,0.24631696,0.00214333,0.00049002,0.21726681,0.24631696,0.00214333,0.00049002,0.21627345,0.24043614,0.001,0.0002
+[H]Oc1nn(C([H])=O)c([H])c1[H],0.19952225,0.23275564,0.34245919,0.04550225,0.18047458,0.19713729,0.00070839,0.20272352,0.18047458,0.19713729,0.00070839,0.20272352,0.1850549,0.20383013,0.0008,0.2907
+[H]OC([H])([H])C1(C([H])([H])O[H])OC([H])([H])C1([H])[H],0.25768316,0.27026991,0.00234533,0.00653746,0.26575677,0.27798132,0.00305001,0.00399173,0.26575677,0.27798132,0.00305001,0.00399173,0.261714,0.27433371,0.0013,0.0037
+[H]C([H])([H])C(=O)C([H])([H])N1C([H])([H])C1([H])[H],0.16683316,0.24304829,3.188e-05,0.00287532,0.16191216,0.20846828,7.8e-06,0.00238234,0.16191216,0.20846828,7.8e-06,0.00238234,0.16324418,0.23135905,0.0,0.0029
+[H]C(=O)C([H])([H])C([H])(C#N)C([H])=O,0.16263465,0.16646704,0.00031161,0.00021015,0.1574484,0.16191189,0.0004091,0.00027607,0.1574484,0.16191189,0.0004091,0.00027607,0.15722096,0.16089957,0.0002,0.0002
+[H]C#Cc1oc(=O)n([H])c1[H],0.20212545,0.20762349,0.36069301,0.00024432,0.1896975,0.19028117,0.32808171,0.0002048,0.1896975,0.19028117,0.32808171,0.0002048,0.189542,0.19169551,0.3316,0.0001
+[H]C(=O)C12C([H])([H])C([H])([H])C1([H])C2([H])[H],0.16527349,0.24371592,0.00074571,0.29083374,0.15960081,0.23809098,0.00052286,0.2376019,0.15960081,0.23809098,0.00052286,0.2376019,0.16118622,0.23989225,0.0005,0.2673
+[H]C(=O)C(=NC([H])([H])[H])N([H])C([H])=O,0.13423846,0.18598946,0.00105506,0.00098009,0.12426714,0.17033097,0.00034838,0.00391141,0.12426714,0.17033097,0.00034838,0.00391141,0.13033883,0.17996145,0.0005,0.0026
+[H]N=c1onc([H])nc1N([H])[H],0.16676947,0.17331406,0.00151755,0.20369482,0.16017914,0.17411723,0.00066758,0.14250364,0.16017914,0.17411723,0.00066758,0.14250364,0.16973778,0.17512524,0.001,0.1775
+[H]N1C(=O)C2(C([H])([H])[H])C([H])([H])C1([H])C2([H])[H],0.20381982,0.24331313,0.00288749,0.06731072,0.20071934,0.25269649,0.00188803,0.04588637,0.20071934,0.25269649,0.00188803,0.04588637,0.20079464,0.25037315,0.0017,0.0458
+[H]C1=NC(C([H])([H])[H])(C([H])([H])[H])C(=O)O1,0.2008712,0.23806161,0.0041564,0.00179241,0.19256163,0.22914633,0.00471757,0.0009942,0.19256163,0.22914633,0.00471757,0.0009942,0.19783632,0.23162732,0.0038,0.0015
+[H]C([H])([H])C#CC1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.26794343,0.27802383,0.00041637,0.00217567,0.24310716,0.25261138,4.003e-05,0.00019764,0.24310716,0.25261138,4.003e-05,0.00019764,0.24084405,0.24908325,0.0001,0.0004
+[H]C(=O)C#CC([H])([H])C([H])([H])[H],0.14893573,0.205552,0.00023589,0.00010701,0.13958608,0.17506678,0.00018328,3.183e-05,0.13958608,0.17506678,0.00018328,3.183e-05,0.14463432,0.17649599,0.0003,0.0001
+[H]N1C2([H])C([H])(OC([H])([H])[H])C([H])(C([H])([H])[H])C12[H],0.23913773,0.26333861,0.00442125,0.02142324,0.24738762,0.27167281,0.00235632,0.02217057,0.24738762,0.27167281,0.00235632,0.02217057,0.24048391,0.27027659,0.0037,0.0247
+[H]C([H])(C#N)OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.2714358,0.30183762,0.00293147,0.00074564,0.25726982,0.27319286,0.00104217,0.0009058,0.25726982,0.27319286,0.00104217,0.0009058,0.26794668,0.27197441,0.0006,0.0014
+[H]c1noc(C#N)c1C([H])([H])[H],0.22163862,0.22887842,0.16159597,0.00564413,0.20904232,0.21192255,0.23070592,0.00425487,0.20904232,0.21192255,0.23070592,0.00425487,0.20668923,0.22149921,0.2442,0.0042
+[H]c1nc(C([H])([H])[H])nc(N([H])[H])c1[H],0.17494432,0.18701214,0.00206386,0.05870665,0.17201355,0.1919847,0.00154437,0.00334123,0.17201355,0.1919847,0.00154437,0.00334123,0.18124032,0.19505807,0.0017,0.0722
+[H]C([H])([H])C1([H])C([H])([H])C2([H])C([H])([H])C12C([H])([H])[H],0.27174034,0.29571759,0.00624153,0.01142949,0.28020148,0.3065026,0.00674471,0.03117745,0.28020148,0.3065026,0.00674471,0.03117745,0.27180536,0.29592394,0.0052,0.0145
+[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(=O)C([H])([H])C#CC([H])([H])C([H])([H])C([H])([H])[H],0.16418767,0.25903274,0.00060723,0.00116489,0.15754421,0.209207,0.00146606,0.00294576,0.15754421,0.209207,0.00146606,0.00294576,0.15812132,0.2276437,0.0007,0.0018
+[H]C(=O)N(C(=O)C([H])([H])N([H])[H])C([H])([H])[H],0.1797633,0.20951965,0.0008753,9.71e-06,0.17172429,0.20065255,0.00118446,7.5e-07,0.17172429,0.20065255,0.00118446,7.5e-07,0.17682673,0.20479297,0.001,0.0
+[H]C#CC1(OC([H])([H])[H])C([H])([H])OC1([H])[H],0.2536046,0.25814711,0.00044524,0.00089084,0.23703423,0.24530188,0.00054811,0.00389614,0.23703423,0.24530188,0.00054811,0.00389614,0.23245786,0.24574641,0.0003,0.0033
+[H]C#CC1(O[H])C([H])([H])OC1([H])C([H])([H])[H],0.25554607,0.25856744,0.00301941,0.00086523,0.2349734,0.24390872,0.00137169,0.00191936,0.2349734,0.24390872,0.00137169,0.00191936,0.23148768,0.245265,0.0008,0.004
+[H]OC1([H])C(=O)C([H])=C([H])C1([H])O[H],0.14865761,0.21077151,0.00029306,0.00671299,0.14257648,0.17607963,0.00019202,0.00221355,0.14257648,0.17607963,0.00019202,0.00221355,0.14993357,0.20460554,0.0002,0.0053
+[H]C1=C(C([H])([H])[H])C([H])=C([H])C([H])([H])C([H])=C1[H],0.18228481,0.19605356,0.12790682,0.00381481,0.16956097,0.18973493,0.108778,0.00322857,0.16956097,0.18973493,0.108778,0.00322857,0.17026697,0.1961532,0.1092,0.0024
+[H]C([H])([H])C1([H])C2([H])OC([H])([H])C([H])([H])C21[H],0.25735867,0.27687884,0.00567682,0.00963391,0.2676563,0.28526753,0.00514915,0.00824271,0.2676563,0.28526753,0.00514915,0.00824271,0.26546243,0.28240019,0.006,0.0068
+[H]C#CC([H])(O[H])C([H])([H])OC([H])=N[H],0.24041565,0.25888412,0.00265112,0.00170522,0.23231282,0.23529737,0.00197842,7.531e-05,0.23231282,0.23529737,0.00197842,7.531e-05,0.23245418,0.23341702,0.0018,0.0
+[H]OC([H])([H])C1([H])OC1([H])C([H])(O[H])C([H])([H])[H],0.26965014,0.28001181,0.02015597,0.00510792,0.28045231,0.28991326,0.00762143,0.00187694,0.28045231,0.28991326,0.00762143,0.00187694,0.27216918,0.27845331,0.0123,0.0052
+[H]OC([H])([H])C([H])([H])C([H])(C(=O)N([H])[H])C([H])([H])[H],0.21550735,0.25397795,0.00160877,0.0242972,0.21291753,0.26791157,0.00238912,0.01315052,0.21291753,0.26791157,0.00238912,0.01315052,0.21268672,0.26703162,0.0015,0.0037
+[H]OC12C([H])([H])N3C(=O)C1([H])C32[H],0.19300635,0.23356205,0.01083025,0.05809069,0.18821172,0.23094323,0.0071673,0.04341958,0.18821172,0.23094323,0.0071673,0.04341958,0.19007119,0.23568077,0.0057,0.0513
+[H]N=c1c([H])nn([H])nc1[H],0.156426,0.18809029,0.04313328,0.35751977,0.15630774,0.16081184,0.02924196,0.00323021,0.15630774,0.16081184,0.02924196,0.00323021,0.15821687,0.17200154,0.0316,0.0029
+[H]C(=O)C1=C([H])C([H])([H])C(=O)N1[H],0.1478778,0.16949775,0.00028456,0.11906054,0.13958905,0.15521708,0.00021198,0.09749971,0.13958905,0.15521708,0.00021198,0.09749971,0.14542443,0.16368517,0.0003,0.1261
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.27260977,0.27912846,0.01146495,0.00338497,0.28093672,0.28714169,0.01032688,0.00068117,0.28093672,0.28714169,0.01032688,0.00068117,0.27263222,0.27838716,0.0134,0.0007
+[H]OC1([H])C([H])=C([H])C2([H])N([H])C12C([H])([H])[H],0.21418137,0.24864124,0.00856699,0.01331502,0.20024618,0.23276232,0.00736141,0.00959338,0.20024618,0.23276232,0.00736141,0.00959338,0.21332616,0.24415149,0.0193,0.0984
+[H]C1=C([H])C2(C([H])([H])[H])OC2([H])C1([H])[H],0.22122483,0.24918314,0.00894337,0.10201501,0.21635871,0.23882007,0.00421543,0.08974052,0.21635871,0.23882007,0.00421543,0.08974052,0.23138478,0.23829733,0.0169,0.1133
+[H]OC1([H])C2([H])N(C([H])=O)C([H])([H])C12[H],0.2055672,0.24163194,0.00965708,0.17989492,0.20188917,0.24768048,0.00570764,0.1725135,0.20188917,0.24768048,0.00570764,0.1725135,0.20137895,0.24457411,0.0058,0.0928
+[H]C([H])([H])C1([H])C([H])([H])C2(C([H])([H])C2([H])[H])C1([H])[H],0.29693744,0.30137011,0.02326426,0.00209787,0.3052306,0.31182927,0.01334151,0.00212534,0.3052306,0.31182927,0.01334151,0.00212534,0.29617016,0.30078955,0.0212,0.0012
+[H]ON=C(C([H])([H])[H])C([H])(OC([H])([H])[H])C([H])([H])[H],0.23317173,0.25572906,0.00428997,0.22990255,0.22287622,0.23973909,0.00418427,0.00230381,0.22287622,0.23973909,0.00418427,0.00230381,0.22882702,0.25608032,0.003,0.1791
+[H]OC([H])([H])C12OC([H])([H])C1([H])C2([H])C([H])([H])[H],0.25046872,0.25793117,0.00234967,0.01024493,0.26473278,0.26589791,0.00143091,0.00359062,0.26473278,0.26589791,0.00143091,0.00359062,0.25744372,0.26236446,0.0028,0.0057
+[H]C1([H])C(=O)C([H])([H])C12C([H])([H])C([H])([H])C2([H])[H],0.16086186,0.26191454,6.72e-06,0.03730261,0.15651483,0.25113,1.874e-05,0.00303236,0.15651483,0.25113,1.874e-05,0.00303236,0.15702619,0.26516108,0.0,0.0034
+[H]N1C2([H])C(=O)N3C([H])([H])C1([H])C32[H],0.1708496,0.19878745,0.00682349,0.01849731,0.1676559,0.1950404,0.00329404,0.00871533,0.1676559,0.1950404,0.00329404,0.00871533,0.17107913,0.20519353,0.0035,0.0114
+[H]C(=O)C([H])(OC([H])([H])C([H])([H])[H])C([H])([H])[H],0.16099887,0.2418811,9.802e-05,0.00839835,0.15649463,0.2117911,4.301e-05,0.00683881,0.15649463,0.2117911,4.301e-05,0.00683881,0.15611848,0.23299807,0.0001,0.008
+[H]C#CC1([H])OC([H])(C([H])([H])[H])C1([H])[H],0.24676961,0.25627277,0.0189358,0.00103036,0.23041787,0.2409793,0.00661139,0.00814415,0.23041787,0.2409793,0.00661139,0.00814415,0.22654489,0.24307106,0.0024,0.0076
+[H]C([H])([H])c1nnc(C([H])([H])[H])n1C([H])([H])[H],0.22811411,0.25444569,1.43e-06,0.0117131,0.21745935,0.24588707,3.28e-06,0.01473129,0.21745935,0.24588707,3.28e-06,0.01473129,0.23303482,0.24861286,0.0001,0.1598
+[H]N1C2([H])C([H])([H])C3([H])OC3(C([H])([H])[H])C12[H],0.24380264,0.27108369,0.00512038,0.00214472,0.25310714,0.2789964,0.00476502,0.00129029,0.25310714,0.2789964,0.00476502,0.00129029,0.24518047,0.28554961,0.0037,0.0016
+[H]C#CC1([H])OC1(C#C[H])C([H])([H])[H],0.25032346,0.25402924,0.02032264,0.05257367,0.22713914,0.23008071,0.02174664,0.07463563,0.22713914,0.23008071,0.02174664,0.07463563,0.2245641,0.22850363,0.0127,0.0382
+[H]c1c([H])c(C#N)n(C([H])([H])[H])c1[H],0.20801649,0.22706862,0.22926766,0.16544447,0.20462543,0.21348537,0.27218953,0.00169751,0.20462543,0.21348537,0.27218953,0.00169751,0.20114743,0.21806315,0.2984,0.0003
+[H]OC([H])([H])C(C#N)(O[H])C([H])([H])N([H])[H],0.26509491,0.29205908,0.02250238,0.01007408,0.26919152,0.27439438,0.0105717,0.00905532,0.26919152,0.27439438,0.0105717,0.00905532,0.26107088,0.27775875,0.0172,0.0016
+[H]OC([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.22340227,0.26630534,0.0012068,0.00324848,0.2222162,0.24837988,0.00217511,0.02263561,0.2222162,0.24837988,0.00217511,0.02263561,0.22135956,0.26485974,0.0012,0.0241
+[H]C([H])([H])C12C([H])([H])C1([H])C1([H])OC2([H])C1([H])[H],0.25976901,0.27139391,0.00430068,0.00953003,0.28691087,0.29077744,0.00054511,0.00657991,0.28691087,0.29077744,0.00054511,0.00657991,0.27886123,0.2900367,0.0011,0.0064
+[H]C([H])([H])C#CC([H])([H])OC([H])([H])[H],0.25485197,0.26989784,0.00292071,0.02535591,0.23043824,0.25125114,0.00030255,0.00585459,0.23043824,0.25125114,0.00030255,0.00585459,0.22847791,0.24753243,0.0,0.0058
+[H]Oc1nc([H])c(OC([H])([H])[H])n1[H],0.22560689,0.24840006,0.0019447,0.15430489,0.23498157,0.24421759,0.01460472,0.2092417,0.23498157,0.24421759,0.01460472,0.2092417,0.22125299,0.23903231,0.0022,0.1682
+[H]C([H])([H])C12N3C([H])([H])C([H])(OC1([H])[H])C32[H],0.25490458,0.26499378,0.02645544,0.01447892,0.26811034,0.27798994,0.02808011,0.01089202,0.26811034,0.27798994,0.02808011,0.01089202,0.26248206,0.27510545,0.027,0.0121
+[H]OC([H])(C1([H])N([H])C1([H])[H])C1([H])C([H])([H])C1([H])[H],0.2645314,0.27697433,0.00255711,0.02270417,0.26199418,0.28640294,0.00287601,0.00931191,0.26199418,0.28640294,0.00287601,0.00931191,0.26438567,0.27922872,0.0008,0.0192
+[H]C1=C([H])C([H])(C([H])([H])C([H])([H])[H])C(=O)N1[H],0.19794478,0.1995722,0.05909162,0.0653642,0.19390746,0.19885172,0.00299636,0.10215927,0.19390746,0.19885172,0.00299636,0.10215927,0.19721158,0.19874403,0.0921,0.0167
+[H]N(C([H])([H])[H])C1([H])C(=O)OC1([H])C([H])([H])[H],0.21253495,0.23525038,0.00176771,0.00246296,0.20032771,0.22984586,0.00293354,0.00068904,0.20032771,0.22984586,0.00293354,0.00068904,0.20629234,0.23125983,0.0014,0.0015
+[H]OC([H])(C([H])([H])[H])C1([H])C(=O)N([H])C1([H])[H],0.22042851,0.26419585,0.0016538,0.06228356,0.21607345,0.27051069,0.00228951,0.00246228,0.21607345,0.27051069,0.00228951,0.00246228,0.2152996,0.26988705,0.0015,0.043
+[H]OC1(C([H])([H])[H])C([H])([H])N=C([H])OC1([H])[H],0.22894566,0.26056135,0.00709489,0.06358677,0.21882235,0.25914436,0.00720758,0.05630599,0.21882235,0.25914436,0.00720758,0.05630599,0.22079362,0.25929222,0.0064,0.074
+[H]C(=O)C([H])([H])C1(C#N)N([H])C1([H])[H],0.16028494,0.26266947,9.701e-05,0.0097793,0.15440973,0.21880401,0.00014844,0.00111773,0.15440973,0.21880401,0.00014844,0.00111773,0.15495721,0.24880763,0.0001,0.0075
+[H]OC1([H])C([H])([H])OC2([H])C([H])([H])C2([H])C1([H])[H],0.25098755,0.25939086,0.00262554,0.0060005,0.25533237,0.26556993,0.00114288,0.00147882,0.25533237,0.26556993,0.00114288,0.00147882,0.2545001,0.26209619,0.0024,0.0031
+[H]N=C1OC([H])(C([H])([H])OC([H])([H])[H])C1([H])[H],0.25498218,0.27466924,0.00932103,0.1676217,0.24588396,0.2649555,0.0096951,0.02968756,0.24588396,0.2649555,0.0096951,0.02968756,0.24664677,0.2780013,0.0074,0.1616
+[H]c1nnc([H])n1C(=O)C([H])([H])[H],0.18421164,0.19364728,0.00112368,0.00030177,0.17122647,0.17979615,0.00021201,0.00138,0.17122647,0.17979615,0.00021201,0.00138,0.18312924,0.19732918,0.0013,0.0001
+[H]C([H])([H])OC12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.26251818,0.27522782,0.00242949,0.01406901,0.27467434,0.28655882,0.00440432,0.00632095,0.27467434,0.28655882,0.00440432,0.00632095,0.26944238,0.28089714,0.0038,0.0084
+[H]C#CC1([H])C(=O)OC([H])([H])C1([H])[H],0.21615946,0.26443064,0.00577452,0.00065425,0.20765282,0.23945041,0.00937535,0.00046498,0.20765282,0.23945041,0.00937535,0.00046498,0.20954833,0.23784531,0.0064,0.0002
+[H]C#CC1([H])N(C([H])([H])C([H])=O)C1([H])[H],0.16053179,0.23308131,5.383e-05,0.01523774,0.15572445,0.19606303,6.592e-05,0.00649988,0.15572445,0.19606303,6.592e-05,0.00649988,0.15549007,0.21721424,0.0001,0.0121
+[H]C([H])([H])C#CC#CC([H])([H])OC([H])([H])[H],0.19621749,0.20921596,0.00021201,0.00482652,0.16684889,0.17979763,0.00033713,0.0027537,0.16684889,0.17979763,0.00033713,0.0027537,0.16698893,0.17898024,0.0002,0.0023
+[H]C1=C([H])C(OC([H])([H])[H])(C([H])([H])[H])OC1([H])[H],0.24674047,0.26514266,0.04724624,0.00295992,0.23423522,0.24015088,0.02976073,0.02504177,0.23423522,0.24015088,0.02976073,0.02504177,0.25211507,0.2641321,0.121,0.0082
+[H]C([H])([H])C12OC([H])([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H],0.25295447,0.27746288,0.00782479,0.00920142,0.26765718,0.28728502,0.00391681,0.00552637,0.26765718,0.28728502,0.00391681,0.00552637,0.26648406,0.28832418,0.0048,0.0064
+[H]OC1([H])C([H])(C([H])=O)C1([H])C([H])=O,0.15927934,0.1608664,0.00014907,3.913e-05,0.15141891,0.1553026,0.0002573,5.07e-05,0.15141891,0.1553026,0.0002573,5.07e-05,0.15422957,0.15615523,0.0001,0.0
+[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])=O,0.21907402,0.26914758,0.00116423,0.00047903,0.21360228,0.27901045,0.00137373,0.00070234,0.21360228,0.27901045,0.00137373,0.00070234,0.2112829,0.26574907,0.0012,0.0001
+[H]OC12C(=O)N3C([H])(C1([H])[H])C32[H],0.19705999,0.2501515,0.00077352,0.00146994,0.19080954,0.23806688,0.00083707,0.00254614,0.19080954,0.23806688,0.00083707,0.00254614,0.19291191,0.24716126,0.0007,0.0018
+[H]C1([H])N(C([H])([H])C([H])([H])N2C([H])([H])C2([H])[H])C1([H])[H],0.25923833,0.26176753,0.03423648,0.05782749,0.26782676,0.27193778,0.02014542,0.05407802,0.26782676,0.27193778,0.02014542,0.05407802,0.26675968,0.27016634,0.0144,0.0458
+[H]c1nnc([H])n1C([H])([H])C#N,0.21825551,0.26583643,1.86e-06,0.1108147,0.20802552,0.23405938,5.04e-06,0.01662042,0.20802552,0.23405938,5.04e-06,0.01662042,0.22237752,0.23897719,0.0,0.0137
+[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]OC([H])([H])C#CC([H])(C([H])([H])[H])C([H])([H])O[H],0.25538651,0.26989424,0.00210061,0.04150257,0.23170403,0.24923439,0.00062074,0.01734023,0.23170403,0.24923439,0.00062074,0.01734023,0.22843748,0.24510698,0.0005,0.0186
+[H]n1nnoc1=O,0.22071725,0.23061684,0.00795916,0.06313424,0.20674754,0.22901956,0.00727488,0.05916876,0.20674754,0.22901956,0.00727488,0.05916876,0.21837184,0.2340344,0.0091,0.0753
+[H]OC1([H])C([H])([H])C1(C#CC([H])([H])[H])O[H],0.2401483,0.26245447,0.00369267,0.01909174,0.21742011,0.24095356,0.00324442,0.04824146,0.21742011,0.24095356,0.00324442,0.04824146,0.21826159,0.23967175,0.0018,0.0286
+[H]OC1([H])C([H])([H])C2(OC([H])([H])C2([H])[H])C1([H])[H],0.25454358,0.26163779,1.445e-05,0.00012566,0.26393685,0.2720847,1.447e-05,0.00011351,0.26393685,0.2720847,1.447e-05,0.00011351,0.26338609,0.26473847,0.001,0.0009
+[H]C([H])([H])C([H])([H])C(=O)C(=O)C([H])([H])C([H])([H])[H],0.10924855,0.25224994,3.893e-05,0.0,0.10158879,0.17044456,2.84e-06,0.0,0.10158879,0.17044456,2.84e-06,0.0,0.10690379,0.17408155,0.0,0.0
+[H]OC1(C#N)C([H])([H])C1([H])C([H])=O,0.16229286,0.26305046,0.00049982,0.03336747,0.15518083,0.23463338,0.00077392,0.02826665,0.15518083,0.23463338,0.00077392,0.02826665,0.15687185,0.24537157,0.0003,0.0235
+[H]N([H])C(=O)C(=O)C(=O)C([H])([H])[H],0.11637689,0.15978409,0.00131024,0.00019763,0.10698643,0.15203753,0.00044256,0.00014873,0.10698643,0.15203753,0.00044256,0.00014873,0.11448885,0.15619933,0.0004,0.0
+[H]C#CC1(C#C[H])OC1([H])C([H])([H])[H],0.24348811,0.24699288,0.03148328,0.02910357,0.21816554,0.22611502,0.01902726,0.00472609,0.21816554,0.22611502,0.01902726,0.00472609,0.21903333,0.22512269,0.0181,0.001
+[H]c1oc(=O)c(=O)n([H])c1[H],0.16935454,0.17334507,0.00013899,0.17737519,0.16177756,0.17083748,0.00059429,0.12975746,0.16177756,0.17083748,0.00059429,0.12975746,0.16519924,0.17343477,0.0002,0.1392
+[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]N=c1n([H])c([H])nc(=O)n1[H],0.18772207,0.20788309,0.00063315,0.00353623,0.17934564,0.19107962,0.0004449,0.01550822,0.17934564,0.19107962,0.0004449,0.01550822,0.18784418,0.2041719,0.0013,0.0501
+[H]OC([H])([H])C(O[H])(C([H])([H])[H])C1([H])OC1([H])[H],0.27953744,0.29301268,0.00085919,0.00597316,0.28666904,0.30595891,0.00219145,0.00168658,0.28666904,0.30595891,0.00219145,0.00168658,0.27958152,0.29719914,0.0006,0.0031
+[H]OC([H])(C([H])([H])[H])C1([H])C([H])([H])C2([H])C([H])([H])C21[H],0.26042829,0.28350293,0.00776998,0.00387378,0.27008796,0.28928893,0.00306803,0.00208242,0.27008796,0.28928893,0.00306803,0.00208242,0.26222481,0.282018,0.0047,0.0041
+[H]C(=O)N1C([H])([H])C1([H])C(=O)C([H])([H])[H],0.16583916,0.19709734,0.00054654,0.00555245,0.16047206,0.18544611,0.00089801,0.00234573,0.16047206,0.18544611,0.00089801,0.00234573,0.16306043,0.19292661,0.0005,0.0041
+[H]C([H])([H])C1([H])OC12C([H])([H])C1([H])OC12[H],0.27267477,0.28604382,0.00926742,0.00723415,0.27832133,0.2996773,0.00834389,0.0105079,0.27832133,0.2996773,0.00834389,0.0105079,0.28033855,0.29872424,0.0107,0.0076
+[H]OC([H])([H])C([H])(C([H])=O)C([H])([H])C#N,0.16159227,0.26048697,0.00017234,0.00453739,0.15647535,0.23550446,0.00029453,0.01635987,0.15647535,0.23550446,0.00029453,0.01635987,0.15639043,0.25446335,0.0002,0.0085
+[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])OC1=O,0.18452004,0.22786153,0.00019342,0.13458,0.17548877,0.22650241,1.197e-05,0.13712235,0.17548877,0.22650241,1.197e-05,0.13712235,0.1867711,0.23695598,0.0001,0.2719
+[H]C1=NC([H])([H])C2([H])N([H])C([H])([H])C2([H])O1,0.22903588,0.233664,0.01214152,0.00043101,0.21777665,0.24232932,0.00736559,0.01043136,0.21777665,0.24232932,0.00736559,0.01043136,0.22161681,0.23444967,0.0062,0.0024
+[H]OC([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[H],0.26401892,0.26493321,0.00023711,0.00076846,0.27693335,0.27799817,0.00128385,0.00061957,0.27693335,0.27799817,0.00128385,0.00061957,0.26209251,0.26240488,0.0002,0.0
+[H]OC([H])([H])c1c(N([H])[H])c([H])n([H])c1[H],0.2016684,0.21622239,0.00424549,0.00206979,0.21068512,0.22177539,0.00555352,0.04514597,0.21068512,0.22177539,0.00555352,0.04514597,0.1975607,0.21146297,0.0035,0.0009
+[H]N([H])C(=O)C(=NC([H])([H])C([H])([H])[H])N([H])[H],0.1807158,0.21338789,0.00079096,0.08422756,0.17364745,0.20629009,0.00132688,0.05898676,0.17364745,0.20629009,0.00132688,0.05898676,0.17914194,0.20909631,0.0009,0.1067
+[H]C1=C(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.26253277,0.27024809,0.00346567,0.31091263,0.2571143,0.26550562,0.30900273,0.01004095,0.2571143,0.26550562,0.30900273,0.01004095,0.25167775,0.25375042,0.2773,0.0213
+[H]N=c1nc([H])oc(O[H])c1[H],0.18789926,0.22518788,0.03502674,0.34027055,0.17283689,0.18648024,0.02023223,0.00406845,0.17283689,0.18648024,0.02023223,0.00406845,0.1839708,0.19966643,0.0266,0.0073
+[H]c1nc(N([H])[H])nc([H])c1C([H])([H])[H],0.16355512,0.16771995,0.00541427,0.05122722,0.16174135,0.17250992,0.00522759,0.04612088,0.16174135,0.17250992,0.00522759,0.04612088,0.16871248,0.17382431,0.005,0.0574
+[H]N=C1N2C([H])([H])C2([H])C2([H])OC12[H],0.20284489,0.21149255,0.01773218,0.03101198,0.19569315,0.20472896,0.00701561,0.02997548,0.19569315,0.20472896,0.00701561,0.02997548,0.20117683,0.21192601,0.0046,0.0407
+[H]C([H])([H])C([H])([H])C12OC1([H])C([H])([H])OC2([H])[H],0.27848179,0.28444005,0.03084734,0.03005456,0.28864388,0.29549264,0.01884252,0.03967283,0.28864388,0.29549264,0.01884252,0.03967283,0.28764432,0.29579532,0.0448,0.0165
+[H]OC1(C([H])=O)C(=O)C([H])([H])C1([H])[H],0.15061012,0.16937785,0.00572941,0.00143949,0.14295875,0.16468448,0.0064335,0.00224009,0.14295875,0.16468448,0.0064335,0.00224009,0.14730232,0.16521027,0.0031,0.0007
+[H]OC([H])([H])C1(C([H])([H])[H])N(C([H])([H])[H])C1([H])[H],0.25458899,0.2725547,0.00584425,0.02035976,0.26317542,0.28234365,0.00429098,0.02564804,0.26317542,0.28234365,0.00429098,0.02564804,0.25849843,0.27671507,0.0038,0.0158
+[H]C(=O)C1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])[H],0.1650441,0.26781454,4.806e-05,0.19724537,0.15906076,0.25490405,1.733e-05,0.11381778,0.15906076,0.25490405,1.733e-05,0.11381778,0.16038876,0.26139428,0.0001,0.218
+[H]C1([H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1=O,0.16057864,0.22791443,0.00018149,0.00860393,0.15640667,0.21084679,0.00020355,0.01076967,0.15640667,0.21084679,0.00020355,0.01076967,0.15805885,0.23278493,0.0001,0.0115
+[H]OC([H])([H])C1([H])C(=O)C2([H])N([H])C21[H],0.16323123,0.20639297,0.00027732,0.00958982,0.15684431,0.18660279,0.00031032,0.00549791,0.15684431,0.18660279,0.00031032,0.00549791,0.15892246,0.20205514,0.0001,0.0093
+[H]C([H])([H])OC1([H])C([H])(OC([H])([H])[H])C1([H])C([H])([H])[H],0.24588368,0.26967531,0.00202035,0.01957927,0.25273603,0.27585296,0.00403454,0.01282468,0.25273603,0.27585296,0.00403454,0.01282468,0.25044665,0.27241907,0.0038,0.0123
+[H]OC([H])(C([H])([H])[H])C1([H])N(C([H])([H])[H])C1([H])[H],0.25667916,0.26291629,0.02612472,0.03071957,0.25901686,0.27104379,0.02684461,0.03684029,0.25901686,0.27104379,0.02684461,0.03684029,0.25964501,0.26912633,0.024,0.024
+[H]C([H])([H])OC([H])([H])C1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.27031608,0.3075677,0.03762929,0.02743091,0.28498663,0.31607388,0.0576849,0.0042969,0.28498663,0.31607388,0.0576849,0.0042969,0.27613076,0.31049505,0.0394,0.0263
+[H]N([H])C(=O)C(C#N)(N([H])[H])C([H])([H])[H],0.21617204,0.25744788,0.00163302,0.00216875,0.21215213,0.23651277,0.00358185,0.00080222,0.21215213,0.23651277,0.00358185,0.00080222,0.21330778,0.25022616,0.0017,0.002
+[H]N=C1OC([H])([H])C2(C([H])([H])[H])C([H])([H])C12[H],0.24702404,0.27620687,0.0199583,0.26363591,0.23805021,0.2775942,0.01367116,0.23914867,0.23805021,0.2775942,0.01367116,0.23914867,0.24090653,0.27582574,0.0127,0.3208
+[H]C(=O)C([H])([H])OC([H])([H])C([H])=O,0.16180969,0.16244848,0.0,9.363e-05,0.15663305,0.15758215,0.0,2.662e-05,0.15663305,0.15758215,0.0,2.662e-05,0.15641983,0.15713644,0.0,0.0001
+[H]C#CC1=C([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H],0.22416626,0.23011665,0.30151094,0.06389688,0.20114513,0.20664018,0.03977238,0.26983528,0.20114513,0.20664018,0.03977238,0.26983528,0.20208454,0.20634379,0.2273,0.0697
+[H]C(=O)C1([H])N([H])C1(C#N)C([H])([H])[H],0.15770732,0.23839876,0.00064665,0.08722038,0.14990302,0.21140782,0.00121921,0.05608945,0.14990302,0.21140782,0.00121921,0.05608945,0.15224143,0.22832356,0.0005,0.0805
+[H]C([H])([H])C(C#N)(C#N)C([H])([H])[H],0.30867605,0.32503364,0.00575787,0.0023079,0.27523293,0.28449311,0.0030679,4e-08,0.27523293,0.28449311,0.0030679,4e-08,0.27447704,0.28137856,0.0027,0.0
+[H]C(=O)N([H])C([H])([H])C(=O)N([H])[H],0.21607967,0.22425359,0.00137893,0.0002911,0.21054316,0.2213685,0.00156282,0.0011006,0.21054316,0.2213685,0.00156282,0.0011006,0.21031271,0.22072012,0.0015,0.0003
+[H]C1=C(N([H])[H])C([H])([H])C([H])([H])C1=O,0.16112428,0.21010819,0.00023182,0.48429297,0.15597456,0.21317894,0.00014098,0.38587181,0.15597456,0.21317894,0.00014098,0.38587181,0.16351245,0.21057731,0.0002,0.415
+[H]OC([H])([H])C12C([H])([H])C([H])([H])C1([H])C2([H])C([H])([H])[H],0.25999783,0.27144179,0.00358587,0.01050798,0.27074202,0.28364201,0.00350589,0.00527681,0.27074202,0.28364201,0.00350589,0.00527681,0.25998678,0.27188988,0.0022,0.0071
+[H]OC([H])(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C1([H])[H],0.26663732,0.30620309,0.01478997,0.00255986,0.28079704,0.3051596,0.00374242,0.01374779,0.28079704,0.3051596,0.00374242,0.01374779,0.26881029,0.30323706,0.0103,0.0071
+[H]Oc1c(N([H])[H])nnn1C([H])([H])[H],0.22537306,0.22766115,0.09912545,0.0119412,0.21313982,0.2322622,0.01027155,0.10675543,0.21313982,0.2322622,0.01027155,0.10675543,0.21668505,0.22691238,0.0106,0.1168
+[H]OC1([H])C([H])([H])C(=O)C([H])([H])C1([H])O[H],0.1625796,0.26084872,0.0002659,0.02934855,0.15845363,0.22937627,0.00016664,0.00198292,0.15845363,0.22937627,0.00016664,0.00198292,0.15994041,0.26244531,0.0001,0.0033
+[H]OC1([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.25902582,0.26793412,0.17654376,0.06988021,0.24201948,0.25483532,0.05927937,0.15645087,0.24201948,0.25483532,0.05927937,0.15645087,0.24632338,0.26248573,0.2276,0.0147
+[H]OC1([H])C(C#N)(N([H])[H])C1([H])C([H])([H])[H],0.23490085,0.26105195,0.01488825,0.00276358,0.22877964,0.25527601,0.00652328,0.05112885,0.22877964,0.25527601,0.00652328,0.05112885,0.22969063,0.25674181,0.0108,0.0053
+[H]N1C2([H])C3([H])OC([H])([H])C([H])(C3([H])[H])C12[H],0.24502357,0.26854681,0.00666716,0.00704877,0.25790748,0.27796827,0.00619712,0.00513376,0.25790748,0.27796827,0.00619712,0.00513376,0.24669455,0.28248104,0.0048,0.0075
+[H]C1=C([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1=O,0.14024398,0.17486621,0.00156262,0.03368005,0.13305047,0.15704843,0.0015406,0.01942013,0.13305047,0.15704843,0.0015406,0.01942013,0.14121663,0.17201992,0.0014,0.0287
+[H]Oc1nc([H])nc(O[H])c1[H],0.20380642,0.22780257,0.00273704,0.04559781,0.20021143,0.21414276,0.0,0.00243718,0.20021143,0.21414276,0.0,0.00243718,0.20712287,0.2139362,0.0,0.0063
+[H]C#CC1([H])N([H])C([H])([H])C(=O)C1([H])[H],0.16361038,0.21867001,7.38e-05,0.00429075,0.15991564,0.19012575,9.283e-05,0.00406894,0.15991564,0.19012575,9.283e-05,0.00406894,0.16080402,0.21302481,0.0001,0.0041
+[H]OC1(C([H])([H])[H])C(=O)OC([H])([H])C1([H])[H],0.21926326,0.28071397,0.00177591,0.00626077,0.21258402,0.25295079,0.00301472,0.00370623,0.21258402,0.25295079,0.00301472,0.00370623,0.21410524,0.27290417,0.0018,0.0037
+[H]N1C([H])([H])C([H])([H])C1(C#N)C#N,0.23297427,0.26052084,0.0199955,0.00026826,0.21353955,0.23353828,0.01300051,0.00015608,0.21353955,0.23353828,0.01300051,0.00015608,0.22701161,0.2521261,0.0161,0.0002
+[H]C1([H])OC23C([H])([H])C([H])([H])C2([H])C([H])([H])C13[H],0.24177967,0.25993233,0.00586392,0.01409304,0.25716369,0.27464611,0.00339337,0.01061471,0.25716369,0.27464611,0.00339337,0.01061471,0.25250094,0.27071391,0.0046,0.008
+[H]N1C(=O)C2([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.21508013,0.25351344,0.00397656,0.02990196,0.21151406,0.26884931,0.00320943,0.03427404,0.21151406,0.26884931,0.00320943,0.03427404,0.21079046,0.26041307,0.0026,0.0255
+[H]N(C([H])([H])[H])C1([H])C([H])([H])C1(C#N)N([H])[H],0.23932339,0.25275989,0.02715913,0.00764934,0.23010946,0.24385272,0.01339797,0.0736135,0.23010946,0.24385272,0.01339797,0.0736135,0.23576162,0.24733398,0.0178,0.0195
+[H]OC1([H])C([H])([H])C2([H])C3([H])C([H])([H])C2([H])C13[H],0.26339338,0.31590456,0.0034939,0.03812438,0.27968792,0.32015028,0.00225294,0.03027493,0.27968792,0.32015028,0.00225294,0.03027493,0.26371316,0.3161765,0.0023,0.0061
+[H]C1=NC2([H])C([H])([H])C2([H])C([H])([H])C([H])([H])O1,0.2124046,0.25971939,0.00915528,0.14477583,0.20075532,0.25554549,0.00984182,0.14213461,0.20075532,0.25554549,0.00984182,0.14213461,0.20399183,0.25654704,0.0087,0.1419
+[H]C#CC([H])([H])C([H])(C([H])([H])O[H])C([H])([H])O[H],0.26915421,0.2707861,0.0076632,0.00083721,0.24872965,0.25954382,5.678e-05,0.00619211,0.24872965,0.25954382,5.678e-05,0.00619211,0.24214865,0.25179903,0.0,0.0027
+[H]N1C([H])([H])C1([H])C#CC([H])([H])C([H])([H])C([H])([H])[H],0.24198773,0.26063349,0.02913456,0.07444872,0.22187815,0.23830872,0.01621638,0.04471553,0.22187815,0.23830872,0.01621638,0.04471553,0.22206147,0.23769464,0.0152,0.0177
+[H]C([H])([H])OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.25471876,0.28262586,0.00581579,0.00604477,0.26242422,0.28837497,0.00557489,0.00349981,0.26242422,0.28837497,0.00557489,0.00349981,0.25953844,0.28559003,0.0059,0.003
+[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]c1nn(C([H])([H])[H])c([H])c1N([H])[H],0.20451141,0.21078103,0.10585277,0.00520738,0.20654605,0.22439705,0.12230839,0.0114751,0.20654605,0.22439705,0.12230839,0.0114751,0.20398448,0.20775129,0.0841,0.043
+[H]C1=C([H])C2(C([H])([H])[H])OC2([H])C1=O,0.12740014,0.18614487,0.00052445,0.01276612,0.11996205,0.17658046,0.00035786,0.01619411,0.11996205,0.17658046,0.00035786,0.01619411,0.1296112,0.18587441,0.0003,0.0399
+[H]OC1([H])C(N([H])[H])=C([H])C(=O)C1([H])[H],0.15824696,0.20789768,0.00029349,0.50765005,0.15282194,0.21066822,0.00017068,0.39373855,0.15282194,0.21066822,0.00017068,0.39373855,0.16077462,0.20802691,0.0004,0.4215
+[H]C#CC#CC1([H])OC1([H])[H],0.19479387,0.2060796,0.00371027,0.00200588,0.16657258,0.17754998,0.00228837,0.00133521,0.16657258,0.17754998,0.00228837,0.00133521,0.16568433,0.17600722,0.0021,0.0004
+[H]ON=C1C(=O)C([H])([H])C([H])=C1[H],0.13456233,0.18471994,1.138e-05,0.30504443,0.12725416,0.17039154,5.186e-05,0.00222662,0.12725416,0.17039154,5.186e-05,0.00222662,0.13267976,0.17931833,0.0,0.2578
+[H]OC([H])([H])C1(C2([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H],0.26092853,0.28109716,8.525e-05,0.0001195,0.27107351,0.28065591,0.004384,2.398e-05,0.27107351,0.28065591,0.004384,2.398e-05,0.25796189,0.27716341,0.0004,0.0
+[H]N1C([H])(C([H])([H])C([H])([H])[H])C1([H])C1([H])OC1([H])[H],0.25687807,0.28562297,0.00364264,0.03195749,0.26505452,0.28907515,0.00428495,0.04026521,0.26505452,0.28907515,0.00428495,0.04026521,0.25837716,0.29234823,0.0019,0.033
+[H]c1nc(N([H])[H])c(C([H])([H])[H])o1,0.20168012,0.21711426,0.10816175,0.00958102,0.19661472,0.2253469,0.11185183,0.01458431,0.19661472,0.2253469,0.11185183,0.01458431,0.19826996,0.21073901,0.1213,0.0121
+[H]C1=C(C([H])([H])[H])C([H])([H])C(=O)C1([H])C([H])([H])[H],0.16038333,0.22971803,4.998e-05,0.0026961,0.15758741,0.20053297,8.64e-05,0.00200202,0.15758741,0.20053297,8.64e-05,0.00200202,0.1578457,0.21489168,0.0001,0.0022
+[H]OC1(C2(C([H])([H])[H])N([H])C2([H])[H])C([H])([H])C1([H])[H],0.25552351,0.26966809,0.00905008,0.02300033,0.26153456,0.27970336,0.00657252,0.0112888,0.26153456,0.27970336,0.00657252,0.0112888,0.25645149,0.26889849,0.0082,0.0138
+[H]OC([H])([H])C([H])([H])C#CC1([H])N([H])C1([H])[H],0.24498864,0.26037628,0.03073424,0.10792252,0.22550343,0.23809501,0.01430105,0.06324607,0.22550343,0.23809501,0.01430105,0.06324607,0.22543506,0.2381246,0.0152,0.023
+[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]C([H])([H])N1C([H])(C([H])([H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H],0.23196904,0.25773258,0.01480454,0.01232488,0.24131148,0.2667027,0.01179318,0.00539941,0.24131148,0.2667027,0.01179318,0.00539941,0.24170399,0.26569395,0.0133,0.0085
+[H]C#CC([H])([H])n1c([H])c([H])c([H])c1[H],0.23206625,0.23357073,0.0339595,0.05845457,0.21108873,0.22601305,0.0105617,2.648e-05,0.21108873,0.22601305,0.0105617,2.648e-05,0.22155433,0.234299,0.0556,0.023
+[H]C(=O)N(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.21116087,0.24963707,0.00029493,0.19798463,0.20860061,0.25985835,0.00054662,0.09357408,0.20860061,0.25985835,0.00054662,0.09357408,0.20749772,0.25549968,0.0004,0.1847
+[H]C1([H])OC(=O)C([H])(C#N)C1([H])[H],0.21657684,0.28382416,0.00293921,0.04568303,0.20892345,0.26866173,0.0041856,0.00074811,0.20892345,0.26866173,0.0041856,0.00074811,0.21025759,0.27247787,0.0029,0.0003
+[H]N=C([H])Oc1c([H])c([H])n([H])c1[H],0.22957244,0.23129281,0.00050912,0.0431324,0.2177231,0.22908554,0.06391318,0.00666704,0.2177231,0.22908554,0.06391318,0.00666704,0.2248434,0.22913572,0.0002,0.0525
+[H]OC12C([H])([H])C([H])(N3C([H])([H])C31[H])C2([H])[H],0.2515779,0.26820712,0.00116682,0.00183291,0.26410911,0.28146358,0.00091299,0.01075137,0.26410911,0.28146358,0.00091299,0.01075137,0.25721588,0.27642843,0.0012,0.0038
+[H]C#CC([H])([H])C1([H])C([H])([H])C1([H])OC([H])([H])[H],0.27137201,0.27417914,0.00021134,0.01656334,0.24990011,0.26116876,0.00025972,0.00488778,0.24990011,0.26116876,0.00025972,0.00488778,0.24294612,0.25259281,0.0001,0.0024
+[H]c1noc(=O)nc1C([H])([H])[H],0.12848455,0.17341208,0.00317231,0.0425497,0.12259118,0.16270758,0.00273858,0.00067002,0.12259118,0.16270758,0.00273858,0.00067002,0.13246294,0.18020032,0.0031,0.0488
+[H]OC1(C([H])([H])[H])C([H])([H])OC1([H])C([H])([H])C([H])([H])[H],0.25855307,0.26602785,0.00384369,0.00611352,0.26847099,0.2776402,0.00112272,0.00337097,0.26847099,0.2776402,0.00112272,0.00337097,0.26515006,0.26935051,0.0058,0.0013
+[H]C([H])([H])OC([H])(C([H])([H])[H])C([H])([H])C1([H])OC1([H])[H],0.27168541,0.28874551,0.01563524,0.01879957,0.28299192,0.3016386,0.0145285,0.00792442,0.28299192,0.3016386,0.0145285,0.00792442,0.27975056,0.29747109,0.0152,0.007
+[H]C(=O)N([H])c1nnon1,0.19826681,0.20120894,0.00041424,0.03351173,0.17943311,0.19618632,6.923e-05,0.03130565,0.17943311,0.19618632,6.923e-05,0.03130565,0.18944645,0.20491056,0.0005,0.041
+[H]C(=O)OC1([H])C2([H])C([H])([H])C1([H])C2([H])[H],0.21893119,0.2823994,0.00126744,0.25730216,0.21353595,0.28379063,0.00151776,0.18666931,0.21353595,0.28379063,0.00151776,0.18666931,0.21121307,0.28383341,0.0013,0.1944
+[H]C([H])([H])C1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])O1,0.2700403,0.29139962,0.00460228,0.05688508,0.28187673,0.3032052,0.0057856,0.04885206,0.28187673,0.3032052,0.0057856,0.04885206,0.28203637,0.29988919,0.0067,0.0491
+[H]C([H])([H])C1([H])C([H])([H])C2(OC2([H])[H])C1([H])[H],0.27809588,0.29162012,2.59e-05,2.34e-06,0.2841843,0.30584628,0.00062806,0.00479126,0.2841843,0.30584628,0.00062806,0.00479126,0.2858142,0.30530237,0.0,0.0014
+[H]OC([H])([H])C1([H])N([H])C1([H])C#N,0.25994834,0.28253501,0.00388545,0.04475883,0.24609929,0.25918102,0.00849441,0.03685276,0.24609929,0.25918102,0.00849441,0.03685276,0.25268836,0.27141582,0.0073,0.0314
+[H]C([H])([H])C#CC1([H])N2C([H])([H])C1([H])C2([H])[H],0.23182957,0.25176138,0.03456649,0.00271883,0.22319858,0.23246911,0.03308989,0.01380189,0.22319858,0.23246911,0.03308989,0.01380189,0.226001,0.23495314,0.0113,0.0418
+[H]C([H])([H])C(=O)N(C(=O)C([H])([H])[H])C([H])([H])[H],0.17129251,0.20359968,0.00126793,7.308e-05,0.16375615,0.19802305,0.00115499,1.908e-05,0.16375615,0.19802305,0.00115499,1.908e-05,0.16776802,0.19875505,0.001,0.0
+[H]C#CC1([H])C([H])=C([H])C([H])(O[H])C1([H])[H],0.24380511,0.26674417,0.02683751,0.01555222,0.22430432,0.24000735,0.02419737,0.00387572,0.22430432,0.24000735,0.02419737,0.00387572,0.23602254,0.2438428,0.0296,0.0217
+[H]c1nn(C([H])([H])[H])c(=O)n1C([H])([H])[H],0.21609236,0.24340641,0.11804788,0.01488248,0.21738176,0.24279778,0.12913586,0.00403049,0.21738176,0.24279778,0.12913586,0.00403049,0.21864746,0.24704366,0.1398,0.0156
+[H]C([H])([H])C1([H])OC1([H])C([H])([H])C#N,0.29471519,0.30607961,0.02708067,0.03694156,0.28267074,0.28751122,0.00041146,0.00125399,0.28267074,0.28751122,0.00041146,0.00125399,0.28117276,0.29266428,0.0002,0.0063
+[H]c1nc(C([H])([H])[H])c([H])nc1C([H])([H])[H],0.18147679,0.24698914,0.11253028,0.22702574,0.14658367,0.17718146,0.0052495,5.434e-05,0.14658367,0.17718146,0.0052495,5.434e-05,0.15260525,0.18721576,0.0049,0.1483
+[H]N([H])C1([H])C([H])(C#N)C1([H])N([H])[H],0.23912423,0.25784045,0.00741866,0.01276499,0.22443041,0.23687654,0.00045886,0.08053363,0.22443041,0.23687654,0.00045886,0.08053363,0.23285475,0.2478889,0.0019,0.0257
+[H]C([H])([H])C(=O)c1nnon1,0.14778248,0.20154994,0.00010155,0.0018688,0.1353897,0.18129883,1.556e-05,0.00117971,0.1353897,0.18129883,1.556e-05,0.00117971,0.14395446,0.19424591,0.0001,0.0031
+[H]C1([H])OC2([H])C1([H])C21C([H])([H])C([H])([H])C1([H])[H],0.2434592,0.25949346,0.00532011,0.04758927,0.26057395,0.27673676,0.00186883,0.08147145,0.26057395,0.27673676,0.00186883,0.08147145,0.25097584,0.27206628,0.0036,0.0575
+[H]C([H])([H])C([H])(C([H])([H])[H])C1([H])OC1([H])[H],0.29082391,0.29330137,0.04689031,0.00674683,0.3021961,0.3128222,0.01581498,0.01290568,0.3021961,0.3128222,0.01581498,0.01290568,0.2984817,0.30568089,0.0066,0.0243
+[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]N(C([H])([H])[H])C1([H])C(=O)C2([H])OC21[H],0.15406794,0.20295252,0.00010128,0.00183758,0.14371294,0.17512357,0.0003069,0.00081753,0.14371294,0.17512357,0.0003069,0.00081753,0.1498711,0.19621567,0.0002,0.002
+[H]C#CC(C#C[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H],0.26771778,0.27156683,0.00315919,3.717e-05,0.24275708,0.24847911,0.00265057,6.782e-05,0.24275708,0.24847911,0.00265057,6.782e-05,0.2397232,0.24307474,0.0019,0.0001
+[H]N([H])C1(C#N)C(=O)OC1([H])[H],0.20776375,0.2595962,0.00515219,0.00847756,0.19139054,0.24323233,0.00604343,0.01374468,0.19139054,0.24323233,0.00604343,0.01374468,0.19968481,0.2519497,0.0047,0.0093
+[H]C1([H])C([H])([H])C2([H])OC1([H])C([H])([H])C2([H])[H],0.26522398,0.3037043,0.01339352,0.0,0.28206234,0.29975426,0.00586195,0.00880032,0.28206234,0.29975426,0.00586195,0.00880032,0.28257291,0.30816147,0.009,0.0081
+[H]C([H])([H])N=C1OC2(C([H])([H])[H])C([H])([H])C12[H],0.23539419,0.2497617,0.0051705,0.0624265,0.22277532,0.24968727,0.00631399,0.02853369,0.22277532,0.24968727,0.00631399,0.02853369,0.2276143,0.25628245,0.0053,0.0468
+[H]OC([H])([H])C1([H])OC([H])([H])C1=O,0.16534255,0.2154609,0.00035959,0.00542482,0.15867825,0.20132222,0.00052089,0.00895311,0.15867825,0.20132222,0.00052089,0.00895311,0.15982649,0.22214232,0.0002,0.0095
+[H]C([H])([H])C([H])([H])C1([H])OC2([H])C([H])([H])C12[H],0.26066039,0.2650607,0.00334192,0.01324311,0.2723645,0.28048803,0.00336724,0.01072582,0.2723645,0.28048803,0.00336724,0.01072582,0.26788421,0.27693924,0.0032,0.0151
+[H]C#CC([H])([H])OC([H])([H])C([H])(O[H])C([H])([H])[H],0.25627913,0.27166068,0.00365065,0.0179504,0.23486364,0.25703456,0.0011275,0.01039266,0.23486364,0.25703456,0.0011275,0.01039266,0.23033007,0.24958672,0.0003,0.0056
+[H]N=C([H])N1C(=O)C([H])(O[H])C1([H])[H],0.18241448,0.21615111,0.00012447,0.2153259,0.17168567,0.2058769,0.00020928,0.00388668,0.17168567,0.2058769,0.00020928,0.00388668,0.17762419,0.21068021,0.0002,0.005
+[H]C1([H])OC23C([H])([H])N(C([H])([H])C2([H])[H])C13[H],0.20353576,0.22480442,0.02156116,0.0027358,0.22194832,0.23756621,0.01067822,0.00283938,0.22194832,0.23756621,0.01067822,0.00283938,0.21832774,0.2395321,0.0151,0.0021
+[H]OC1([H])C2([H])C([H])([H])C1([H])C21N([H])C1([H])[H],0.2497689,0.2631451,0.0085029,0.00360938,0.2636164,0.27807945,0.0065674,0.00593986,0.2636164,0.27807945,0.0065674,0.00593986,0.25144991,0.26353309,0.008,0.0025
+[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H],0.21614269,0.26224203,0.00039068,0.02748687,0.2148269,0.2397496,0.00100201,0.00358087,0.2148269,0.2397496,0.00100201,0.00358087,0.21463811,0.26630766,0.0004,0.0056
+[H]N([H])C(=NC([H])([H])C([H])([H])[H])C(=O)C([H])([H])[H],0.14755799,0.18717691,0.00024351,0.01391359,0.13917804,0.17303834,0.00038556,0.01945717,0.13917804,0.17303834,0.00038556,0.01945717,0.14509001,0.18273235,0.0003,0.0207
+[H]C1=C(C#N)C([H])([H])C2([H])N([H])C12[H],0.19936447,0.23015906,0.04167679,0.27935423,0.17783902,0.21204554,0.02383449,0.24406687,0.17783902,0.21204554,0.02383449,0.24406687,0.19529326,0.21418609,0.0825,0.2028
+[H]C1=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1=O,0.14021498,0.17168467,0.00058674,0.00920567,0.12896324,0.15033442,0.00166173,0.00495465,0.12896324,0.15033442,0.00166173,0.00495465,0.14059557,0.17077412,0.0006,0.0084
+[H]C#CC([H])(C#C[H])C#C[H],0.2725688,0.28122164,0.0,4e-08,0.24460743,0.24461724,0.00071321,0.00071704,0.24460743,0.24461724,0.00071321,0.00071704,0.24066398,0.24067133,0.0007,0.0007
+[H]OC([H])(C([H])=O)C([H])(O[H])C([H])=O,0.17174055,0.17447586,0.0012569,7.203e-05,0.16604459,0.17028498,0.00250019,5.268e-05,0.16604459,0.17028498,0.00250019,5.268e-05,0.16687134,0.16953199,0.0007,0.0001
+[H]OC12C([H])([H])C3([H])OC1([H])C2([H])O3,0.24329414,0.2617766,0.00130135,0.00080602,0.25575651,0.2741244,0.00090482,0.00109344,0.25575651,0.2741244,0.00090482,0.00109344,0.2464226,0.26732562,0.0008,0.002
+[H]C1=C([H])C([H])=C([H])C([H])([H])OC1=O,0.16580727,0.19182087,0.0185688,0.15978095,0.15496506,0.17879401,0.01387765,0.14551608,0.15496506,0.17879401,0.01387765,0.14551608,0.16930047,0.18344896,0.0489,0.1294
+[H]OC1(C([H])([H])[H])C([H])(C#N)C1([H])C([H])([H])[H],0.26552282,0.27456007,0.00578935,0.00424144,0.2485515,0.26685853,0.00104518,0.08158699,0.2485515,0.26685853,0.00104518,0.08158699,0.25106037,0.26508391,0.0012,0.0196
+[H]Oc1c([H])c([H])c(OC([H])([H])[H])n1[H],0.19434333,0.21879496,0.00039373,0.00730956,0.20047274,0.2233379,0.00072504,0.0044967,0.20047274,0.2233379,0.00072504,0.0044967,0.1868299,0.21466016,0.0006,0.0068
+[H]C#CC1([H])OC([H])([H])C1([H])C([H])([H])O[H],0.24113537,0.2550825,0.01114049,0.00078386,0.2258235,0.2374698,0.00672811,0.00374422,0.2258235,0.2374698,0.00672811,0.00374422,0.22421866,0.24119317,0.0025,0.008
+[H]C(=O)C12C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H],0.15713859,0.2447448,0.00065764,0.11209391,0.15346154,0.23284937,0.00055721,0.05054464,0.15346154,0.23284937,0.00055721,0.05054464,0.1537408,0.24000984,0.0005,0.0947
+[H]OC1([H])C2([H])C([H])([H])C3([H])C1([H])C23O[H],0.24519559,0.25591767,0.00473857,0.00578371,0.25993496,0.27224332,0.00923888,0.00239882,0.25993496,0.27224332,0.00923888,0.00239882,0.24500408,0.25744005,0.0029,0.003
+[H]N([H])C(=O)C([H])([H])C(=O)OC([H])([H])[H],0.2152484,0.22614193,0.00288118,0.00122999,0.21142406,0.22166347,0.00871314,0.00411486,0.21142406,0.22166347,0.00871314,0.00411486,0.21258015,0.22245469,0.0016,0.0011
+[H]OC([H])([H])C1([H])C([H])([H])C2([H])C([H])(O[H])C12[H],0.26251349,0.26314608,0.00194113,0.01086888,0.27463578,0.27560739,0.001405,0.00222575,0.27463578,0.27560739,0.001405,0.00222575,0.25994635,0.26241958,0.0003,0.0065
+[H]C#Cc1nc(C([H])([H])[H])c([H])n1[H],0.2005769,0.2296859,0.36741857,8.58e-06,0.19502544,0.20814842,0.38042371,9.636e-05,0.19502544,0.20814842,0.38042371,9.636e-05,0.19246357,0.21017307,0.3772,0.0
+[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]c1onc(N([H])[H])c(=O)c1[H],0.15016443,0.1762482,0.00032524,0.14444774,0.14518801,0.17149888,0.00018654,0.06586747,0.14518801,0.17149888,0.00018654,0.06586747,0.15212016,0.17978137,0.0002,0.1193
+[H]OC1([H])C([H])([H])C([H])=C2C([H])([H])C([H])([H])C21[H],0.24191519,0.25749014,0.12782312,0.10221718,0.23424183,0.24455285,0.13684056,0.0869365,0.23424183,0.24455285,0.13684056,0.0869365,0.23216386,0.2586638,0.1808,0.0336
+[H]OC1([H])C([H])([H])C12C([H])([H])OC2([H])[H],0.25347087,0.26866942,0.00026139,0.00292766,0.26861921,0.28012114,0.00160113,0.00789488,0.26861921,0.28012114,0.00160113,0.00789488,0.25895045,0.266756,0.0003,0.0011
+[H]C12C(=O)C3([H])N1C3([H])C2([H])[H],0.17734008,0.23433674,0.00139958,0.08894586,0.17157102,0.22976879,0.0007444,0.05225517,0.17157102,0.22976879,0.0007444,0.05225517,0.17257116,0.23905804,0.0006,0.0688
+[H]C([H])([H])OC1([H])OC(=O)OC1([H])[H],0.27210007,0.31270663,0.00018847,0.01526791,0.2616399,0.31519679,6.815e-05,0.00906633,0.2616399,0.31519679,6.815e-05,0.00906633,0.26142735,0.31593395,0.0001,0.0116
+[H]c1c(N([H])C([H])([H])[H])oc(=O)n1[H],0.20392949,0.21639219,0.02090796,0.00365762,0.21173464,0.22483266,0.05586744,0.09768959,0.21173464,0.22483266,0.05586744,0.09768959,0.19970686,0.21168346,0.022,0.0016
+[H]C(=O)N([H])C1([H])C2([H])C([H])([H])C([H])([H])C12[H],0.21191397,0.25530975,0.00152746,0.04277069,0.20698989,0.26291984,0.00147959,0.11527227,0.20698989,0.26291984,0.00147959,0.11527227,0.20651283,0.25850945,0.0014,0.0251
+[H]OC([H])([H])c1c([H])c([H])c(C([H])([H])[H])n1[H],0.21928126,0.23400614,0.16216963,0.03390047,0.21443743,0.23564173,0.22902681,0.08884629,0.21443743,0.23564173,0.22902681,0.08884629,0.20992317,0.22669924,0.1963,0.0842
+[H]c1nnn([H])c1C([H])([H])[H],0.22234789,0.23933161,0.0092372,0.09761219,0.20956984,0.24684012,0.01026231,0.15637952,0.20956984,0.24684012,0.01026231,0.15637952,0.21454256,0.24023769,0.0097,0.1707
+[H]C1([H])OC([H])(C([H])([H])C([H])([H])[H])OC1=O,0.22049399,0.27826554,0.00073998,0.08072143,0.21360209,0.25893475,0.00133243,0.03668506,0.21360209,0.25893475,0.00133243,0.03668506,0.21437351,0.27595803,0.0008,0.047
+[H]OC1([H])C([H])([H])C12OC([H])([H])C2([H])[H],0.24419871,0.2615545,0.00358568,0.00787938,0.24929308,0.27640876,0.00170275,0.01575616,0.24929308,0.27640876,0.00170275,0.01575616,0.2494875,0.26595487,0.0024,0.0066
+[H]OC([H])([H])C([H])(C([H])([H])O[H])C([H])(O[H])C([H])([H])[H],0.26685481,0.27210434,0.00108267,0.00569731,0.27362397,0.2782817,0.00446334,0.00059554,0.27362397,0.2782817,0.00446334,0.00059554,0.2642644,0.27093808,0.0005,0.0032
+[H]C([H])([H])C1([H])OC([H])([H])C2([H])C([H])([H])C([H])([H])C12[H],0.26726208,0.29077411,0.04447796,0.02626319,0.27854896,0.30373801,0.03520396,0.01989752,0.27854896,0.30373801,0.03520396,0.01989752,0.27963297,0.302322,0.0382,0.0184
+[H]OC1([H])C([H])([H])C2([H])OC([H])(C([H])([H])[H])C12[H],0.25576748,0.26025251,0.00449852,0.00212762,0.26426232,0.26934824,0.00210785,0.00513322,0.26426232,0.26934824,0.00210785,0.00513322,0.26613494,0.26935786,0.0041,0.0006
+[H]C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.31102104,0.31967593,0.00845225,0.03334358,0.32009609,0.32617376,0.00337949,0.02006501,0.32009609,0.32617376,0.00337949,0.02006501,0.31151668,0.31694088,0.0064,0.0273
+[H]OC([H])([H])C([H])(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H],0.16283918,0.26610067,0.00023126,0.00685376,0.1570193,0.23018953,0.00015895,0.00492553,0.1570193,0.23018953,0.00015895,0.00492553,0.15798902,0.25520937,0.0001,0.0076
+[H]Oc1c([H])c([H])n([H])c1C([H])([H])[H],0.21065837,0.21205842,0.00177506,0.00169076,0.21848854,0.21861123,0.0022321,0.17480755,0.21848854,0.21861123,0.0022321,0.17480755,0.20619679,0.20860387,0.0011,0.0021
+[H]C#CC1([H])C([H])([H])C1([H])C(=O)C([H])([H])[H],0.16740122,0.24728434,0.00056615,0.06763947,0.16289874,0.2108435,0.00093683,0.03382036,0.16289874,0.2108435,0.00093683,0.03382036,0.1647362,0.2235829,0.0006,0.0269
+[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]OC([H])([H])C([H])([H])OC(=O)C([H])=O,0.13128302,0.19583367,6.136e-05,0.00033672,0.12010183,0.17448293,2.76e-06,0.00018606,0.12010183,0.17448293,2.76e-06,0.00018606,0.12491096,0.18904955,0.0,0.0004
+[H]C#CC([H])(O[H])C([H])([H])C([H])=O,0.15817749,0.25687337,0.00012241,0.00031715,0.15238207,0.22836877,0.00022411,0.00254089,0.15238207,0.22836877,0.00022411,0.00254089,0.15303889,0.23089601,0.0001,0.0001
+[H]C([H])([H])OC1([H])C([H])([H])C1([H])N1C([H])([H])C1([H])[H],0.2463231,0.25868279,0.00894089,0.00118181,0.24695525,0.26900169,0.01087971,0.00382361,0.24695525,0.26900169,0.01087971,0.00382361,0.24911265,0.2658336,0.0068,0.0024
+[H]C([H])(C#N)C1([H])OC([H])([H])C([H])([H])C1([H])[H],0.27008836,0.29996853,0.02015624,0.0243,0.27005894,0.28375903,0.0088415,0.00130795,0.27005894,0.28375903,0.0088415,0.00130795,0.27701274,0.28147778,0.0104,0.0039
+[H]C#CC([H])(C#CC([H])([H])[H])C([H])([H])O[H],0.26651617,0.27148997,0.00277145,0.0013136,0.23720836,0.24661445,0.00359178,0.00601237,0.23720836,0.24661445,0.00359178,0.00601237,0.23813563,0.24282117,0.0016,0.0009
+[H]OC([H])(C#N)C1([H])N([H])C1([H])[H],0.25758313,0.28209657,0.00118556,0.01077176,0.23305803,0.26271584,0.00106752,0.03737218,0.23305803,0.26271584,0.00106752,0.03737218,0.25207465,0.26764534,0.0009,0.0012
+[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])C([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C12[H],0.29011705,0.30371483,0.00862377,0.00141839,0.29457637,0.30790233,0.00950377,0.00044103,0.29457637,0.30790233,0.00950377,0.00044103,0.28792361,0.30134447,0.0068,0.0005
+[H]N=C([H])N([H])c1oc([H])nc1[H],0.23027856,0.23589388,0.08320146,0.00198523,0.21035769,0.22694949,0.04944211,0.00133546,0.21035769,0.22694949,0.04944211,0.00133546,0.22061355,0.22879028,0.1154,0.0017
+[H]OC(C([H])=O)(C([H])=O)C([H])([H])[H],0.15124754,0.16982156,0.00313482,0.00125734,0.1423807,0.16358158,0.0044919,0.0018321,0.1423807,0.16358158,0.0044919,0.0018321,0.14649016,0.1649273,0.002,0.0009
+[H]C1=C([H])C([H])(C([H])([H])[H])C([H])([H])C2([H])OC12[H],0.22682103,0.24682134,0.02128114,0.11820367,0.21951167,0.23410183,0.01193974,0.09323729,0.21951167,0.23410183,0.01193974,0.09323729,0.23300542,0.24097635,0.1309,0.0298
+[H]C1([H])OC([H])([H])C2([H])C([H])([H])OC1([H])C2([H])[H],0.25940291,0.27786253,0.004244,0.02692501,0.27028119,0.29083445,0.0032968,0.02271985,0.27028119,0.29083445,0.0032968,0.02271985,0.27117327,0.28791259,0.0052,0.0265
+[H]C1=C([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H],0.27027385,0.2787405,0.30511718,0.01794541,0.25811645,0.27845199,0.28538862,0.00968735,0.25811645,0.27845199,0.28538862,0.00968735,0.25382759,0.2697621,0.2954,0.0066
+[H]OC12C3([H])N4C([H])([H])C1([H])C4([H])C32[H],0.22475443,0.22948546,0.00986979,0.00357896,0.24133566,0.24920246,0.0119868,0.0040356,0.24133566,0.24920246,0.0119868,0.0040356,0.23358239,0.23980037,0.0088,0.0048
+[H]OC1([H])C2([H])C([H])=C([H])C1([H])C([H])([H])C2([H])[H],0.2549817,0.26227033,0.01860556,0.11687663,0.24330463,0.25487862,0.01550454,0.1200763,0.24330463,0.25487862,0.01550454,0.1200763,0.24820127,0.25764952,0.134,0.009
+[H]C1([H])OC1([H])C1([H])C([H])([H])C(=O)C1([H])[H],0.16507912,0.27069495,0.00013323,0.04031711,0.16034409,0.24397796,0.00015568,0.00935039,0.16034409,0.24397796,0.00015568,0.00935039,0.16075992,0.27765218,0.0001,0.0031
+[H]C1([H])OC1([H])C([H])([H])C1([H])C([H])([H])C([H])([H])C1([H])[H],0.29369764,0.2978525,0.04135512,0.00584437,0.30607807,0.31354588,0.00640369,0.02187999,0.30607807,0.31354588,0.00640369,0.02187999,0.3010909,0.3093889,0.0064,0.0205
+[H]N=C1OC([H])([H])OC1([H])C([H])([H])O[H],0.24822935,0.27429958,0.01132226,0.05171288,0.23895131,0.25433832,0.01222343,0.01542355,0.23895131,0.25433832,0.01222343,0.01542355,0.24095798,0.27381187,0.0085,0.0212
+[H]C([H])([H])C1([H])C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.28634404,0.28661201,0.00126015,0.01218355,0.2911652,0.29359584,0.01056881,0.00040873,0.2911652,0.29359584,0.01056881,0.00040873,0.28569661,0.28757817,0.0133,0.0002
+[H]C#CC12C([H])([H])OC([H])(C1([H])[H])C2([H])[H],0.25922443,0.26727546,7.261e-05,0.00789474,0.2392129,0.2489171,5.082e-05,0.004148,0.2392129,0.2489171,5.082e-05,0.004148,0.23413363,0.24317764,0.0001,0.0032
+[H]OC12C([H])([H])C([H])(C1([H])[H])C21C([H])([H])C1([H])[H],0.2638293,0.31036085,0.00245685,0.01099608,0.28222191,0.31516668,0.00063619,1.597e-05,0.28222191,0.31516668,0.00063619,1.597e-05,0.26385281,0.30593078,0.0017,0.0008
+[H]C([H])([H])C12C([H])([H])C([H])(C1([H])[H])C1([H])OC12[H],0.27711841,0.28167089,0.03588048,0.00695352,0.28934776,0.30175983,0.00826414,0.02760167,0.28934776,0.30175983,0.00826414,0.02760167,0.28993013,0.29289947,0.012,0.0143
+[H]C(=O)C(=O)N([H])C(=O)C([H])([H])[H],0.12101858,0.1723664,8.29e-06,0.00069501,0.10929617,0.15034683,2.158e-05,0.00023564,0.10929617,0.15034683,2.158e-05,0.00023564,0.11698413,0.16621352,0.0,0.0007
+[H]OC1(C([H])=O)C([H])([H])OC1([H])C([H])([H])[H],0.15619947,0.22417928,5.266e-05,0.00067666,0.15220708,0.19410704,8.47e-05,0.00072725,0.15220708,0.19410704,8.47e-05,0.00072725,0.15245825,0.22379972,0.0,0.0021
+[H]C1=C(C([H])([H])[H])C2([H])N([H])C2(C([H])([H])[H])C1([H])[H],0.22761149,0.24848719,0.01572849,0.01957709,0.21475154,0.24635311,0.01279466,0.18209693,0.21475154,0.24635311,0.01279466,0.18209693,0.2259716,0.24441609,0.0317,0.1672
+[H]C1([H])OC(=O)OC12C([H])([H])C2([H])[H],0.27264048,0.28899234,0.00048307,0.00339065,0.26233645,0.29162963,0.00028797,0.02970806,0.26233645,0.29162963,0.00028797,0.02970806,0.26207046,0.28986765,0.0002,0.0045
+[H]N([H])C([H])([H])C1(C#N)N([H])C1([H])[H],0.24599281,0.26630933,0.01344947,0.01706217,0.24856884,0.2592272,0.01526143,0.01013612,0.24856884,0.2592272,0.01526143,0.01013612,0.24109027,0.26100106,0.011,0.0125
+[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#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]C(=O)C([H])(C#N)C([H])([H])N([H])C([H])([H])[H],0.16492661,0.22700335,0.00026535,0.00644388,0.15934939,0.16899823,0.000539,0.00327894,0.15934939,0.16899823,0.000539,0.00327894,0.15930833,0.21040826,0.0003,0.0038
+[H]C([H])([H])C1([H])N2C([H])([H])C2([H])C12OC2([H])[H],0.25971303,0.26247856,0.00138127,0.01807207,0.26808108,0.27635713,0.02271964,0.03282993,0.26808108,0.27635713,0.02271964,0.03282993,0.26786216,0.27273879,0.0027,0.0278
+[H]C([H])([H])C(=O)C1([H])C([H])(C([H])([H])[H])C1([H])C([H])([H])[H],0.16588195,0.25596685,4.457e-05,0.05031126,0.16238781,0.24075985,8.72e-05,0.01533807,0.16238781,0.24075985,8.72e-05,0.01533807,0.16420701,0.25635227,0.0,0.0173
+[H]C([H])([H])C1([H])OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.26577841,0.2850658,0.0351298,0.0369669,0.28108914,0.2979482,0.02667576,0.03841235,0.28108914,0.2979482,0.02667576,0.03841235,0.27844229,0.2955491,0.0296,0.0324
+[H]C(=O)C([H])([H])N1C([H])([H])C([H])([H])C1([H])[H],0.15998673,0.20595752,6.332e-05,0.00301054,0.15407806,0.17550052,0.00013816,0.00239978,0.15407806,0.17550052,0.00013816,0.00239978,0.15487636,0.19435616,0.0001,0.0028
+[H]C([H])([H])C1([H])C([H])([H])C(=O)N2C([H])([H])C21[H],0.18395933,0.22647672,0.00065512,0.02138693,0.17938661,0.21422761,0.0007759,0.01390718,0.17938661,0.21422761,0.0007759,0.01390718,0.18064498,0.22265681,0.0006,0.015
+[H]C(=O)C1([H])C(=NC([H])([H])[H])OC1([H])[H],0.16418117,0.23207613,0.00094151,0.01881878,0.15877331,0.20054775,0.00176557,0.00313668,0.15877331,0.20054775,0.00176557,0.00313668,0.15902168,0.22250614,0.0007,0.011
+[H]N([H])C([H])([H])C(C#N)(N([H])C([H])([H])[H])C([H])([H])[H],0.24093239,0.26145693,0.00424079,0.01573168,0.23867615,0.24667305,0.00425498,0.0103172,0.23867615,0.24667305,0.00425498,0.0103172,0.24055006,0.25634859,0.0023,0.0088
+[H]C1=NC([H])([H])C(=NC([H])([H])C([H])([H])[H])N1[H],0.20509265,0.21032424,0.00517168,0.28244797,0.19547786,0.20953621,0.0041354,0.24473718,0.19547786,0.20953621,0.0041354,0.24473718,0.2040543,0.21012162,0.0045,0.2512
+[H]C1([H])OC([H])([H])C12OC2([H])[H],0.25667076,0.28836198,0.00030682,0.03939439,0.27213055,0.29525539,2.091e-05,0.00023604,0.27213055,0.29525539,2.091e-05,0.00023604,0.26157435,0.29075331,0.0001,0.0021
+[H]OC([H])([H])C1=NC2([H])C([H])([H])C2([H])O1,0.24255651,0.25500742,0.01966094,0.07098171,0.23759789,0.24576546,0.01093503,0.11709139,0.23759789,0.24576546,0.01093503,0.11709139,0.24284322,0.24939562,0.008,0.1007
+[H]c1nc([H])c([H])c([H])c1[H],0.19709529,0.24911903,0.02833128,0.02458911,0.178025,0.18912392,0.00426546,0.0,0.178025,0.18912392,0.00426546,0.0,0.18585236,0.20022502,0.0041,0.0
+[H]C(=O)C([H])([H])C([H])([H])C1([H])OC1([H])C([H])([H])[H],0.16265303,0.285606,0.00032397,0.0436688,0.1569701,0.23582243,0.00030181,0.00109243,0.1569701,0.23582243,0.00030181,0.00109243,0.15732019,0.28180485,0.0002,0.0015
+[H]OC1([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C12[H],0.25258181,0.28015739,0.00576092,0.00405347,0.26352606,0.28618459,0.00155575,0.00313203,0.26352606,0.28618459,0.00155575,0.00313203,0.25167775,0.27802335,0.0034,0.0034
+[H]OC([H])([H])C(=O)C1([H])OC([H])([H])C1([H])[H],0.17036786,0.23765353,0.00020804,0.00628372,0.16552592,0.20563803,0.00028035,0.03014819,0.16552592,0.20563803,0.00028035,0.03014819,0.16856916,0.23324062,0.0002,0.0337
+[H]C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.32583557,0.33449909,0.04979952,0.06692475,0.3310874,0.33628238,0.03435265,0.0380915,0.3310874,0.33628238,0.03435265,0.0380915,0.32364028,0.32976272,0.0371,0.0487
+[H]C([H])([H])C1(C([H])([H])[H])C(=O)C([H])([H])C1([H])[H],0.15879019,0.25544547,0.00021222,0.02043233,0.15391166,0.25918848,0.0002459,0.00207998,0.15391166,0.25918848,0.0002459,0.00207998,0.15489106,0.26401083,0.0002,0.0155
+[H]C1=C(C([H])([H])[H])C([H])([H])N([H])C1([H])C#N,0.22684437,0.23695477,0.02559008,0.0052399,0.20275531,0.231859,0.01731476,0.01300399,0.20275531,0.231859,0.01731476,0.01300399,0.22379604,0.23620996,0.0385,0.011
+[H]N1C2([H])C3([H])OC3([H])C12[H],0.23073134,0.23716285,0.00378768,0.00354543,0.23645611,0.2417703,0.00424425,0.00411672,0.23645611,0.2417703,0.00424425,0.00411672,0.2315869,0.23762481,0.0035,0.0035
+[H]C#CC([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])C([H])([H])[H],0.26715947,0.26920147,0.00209239,0.00035923,0.24793091,0.25803666,0.00014321,0.00507314,0.24793091,0.25803666,0.00014321,0.00507314,0.24138427,0.25060467,0.0002,0.0023
+[H]OC1([H])C(=NC([H])([H])[H])N([H])C1([H])C([H])([H])[H],0.22988665,0.24192072,0.01748989,0.02045455,0.22175855,0.25251841,0.00464172,0.10311124,0.22175855,0.25251841,0.00464172,0.10311124,0.22485442,0.24235078,0.0067,0.0228
+[H]OC([H])([H])C1([H])N2C([H])([H])C([H])([H])C21[H],0.23896002,0.26206213,0.00657829,0.01389542,0.2534965,0.27428488,0.00433429,0.01194836,0.2534965,0.27428488,0.00433429,0.01194836,0.24745893,0.26510228,0.0056,0.0081
+[H]c1c(C([H])([H])[H])noc1C([H])([H])[H],0.2417991,0.2515484,0.1230643,0.00656435,0.24226195,0.24241894,0.00768735,0.18732035,0.24226195,0.24241894,0.00768735,0.18732035,0.23665096,0.24876353,0.1888,0.0053
+[H]OC1([H])C([H])([H])C([H])(C([H])([H])[H])C1(O[H])C([H])([H])[H],0.24998658,0.26857512,0.00609482,0.01150872,0.25662563,0.28000932,0.00379625,0.00170722,0.25662563,0.28000932,0.00379625,0.00170722,0.25273614,0.26928068,0.004,0.0077
+[H]N([H])C(=O)C1([H])C2([H])OC([H])([H])C21[H],0.20960999,0.25298588,0.00057154,0.00552121,0.20550574,0.26331229,0.00116992,0.02590412,0.20550574,0.26331229,0.00116992,0.02590412,0.20706407,0.26086141,0.0005,0.0056
+[H]Oc1nc(O[H])n([H])c1[H],0.21450542,0.23743427,0.00039697,0.00013298,0.22073622,0.23721673,7.47e-06,0.00014355,0.22073622,0.23721673,7.47e-06,0.00014355,0.20964388,0.23100626,0.0002,0.0001
+[H]C1([H])OC2([H])C3([H])C([H])([H])C2(C1([H])[H])C3([H])[H],0.26942765,0.28096779,0.02385172,0.00359441,0.28851424,0.29942068,0.02155827,0.00546259,0.28851424,0.29942068,0.02155827,0.00546259,0.28166153,0.2926312,0.0231,0.0092
+[H]C#CC1([H])C([H])([H])OC1([H])C([H])([H])O[H],0.25727984,0.26193348,7.91e-06,8.548e-05,0.24050453,0.25163025,0.00025249,0.00668361,0.24050453,0.25163025,0.00025249,0.00668361,0.23578367,0.24608083,0.0,0.0063
+[H]OC([H])([H])C1([H])C(=O)C([H])([H])C1([H])C([H])([H])[H],0.16128457,0.24348301,0.00040084,0.00694275,0.15733392,0.20577486,0.00070032,0.00568177,0.15733392,0.20577486,0.00070032,0.00568177,0.1579486,0.2354419,0.0004,0.0057
+[H]c1nnnn1C([H])([H])C([H])([H])C([H])([H])[H],0.22394384,0.24082515,0.00018507,0.00850842,0.21379543,0.2292592,0.0016286,0.00931586,0.21379543,0.2292592,0.0016286,0.00931586,0.22506022,0.23470692,0.0035,0.008
+[H]C(=O)C1([H])OC([H])=NC1([H])C([H])([H])[H],0.16103549,0.23682684,5.795e-05,0.0039363,0.15391112,0.20234449,1.944e-05,0.00094127,0.15391112,0.20234449,1.944e-05,0.00094127,0.15558929,0.22378134,0.0001,0.0018
+[H]c1onc(C([H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.24307681,0.25047116,0.0867976,0.00473364,0.24108099,0.24846098,0.00459027,0.1153245,0.24108099,0.24846098,0.00459027,0.1153245,0.24160844,0.24734501,0.1234,0.0039
+[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