PC-Compounds ::= { { id { id cid 59374314 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 15, 13, 16, 20, 11, 12, 13, 16, 19, 23, 26, 50, 26, 29, 9, 11, 31, 10, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 16, 17, 40, 41, 42, 18, 43, 19, 44, 45, 21, 22, 24, 46, 25, 47, 24, 25, 48, 49, 27, 28, 51, 30, 52, 30, 53, 54 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 11, below 31, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -35347, 10, -4 }, { -42324, 10, -4 }, { -10383, 10, -4 }, { -42403, 10, -4 }, { -7214, 10, -4 }, { 45282, 10, -4 }, { 52734, 10, -4 }, { -46055, 10, -4 }, { -41038, 10, -4 }, { -31621, 10, -4 }, { -51763, 10, -4 }, { -38088, 10, -4 }, { -38727, 10, -4 }, { -29681, 10, -4 }, { -32999, 10, -4 }, { -15909, 10, -4 }, { -34865, 10, -4 }, { -26239, 10, -4 }, { -1262, 10, -3 }, { 3386, 10, -4 }, { 9958, 10, -4 }, { 10728, 10, -4 }, { 31214, 10, -4 }, { 23872, 10, -4 }, { 24642, 10, -4 }, { 55127, 10, -4 }, { 66767, 10, -4 }, { 76581, 10, -4 }, { 62501, 10, -4 }, { 74486, 10, -4 }, { -5406, 10, -3 }, { -35897, 10, -4 }, { -4967, 10, -3 }, { -22295, 10, -4 }, { -29011, 10, -4 }, { -61029, 10, -4 }, { -54091, 10, -4 }, { -31071, 10, -4 }, { -46995, 10, -4 }, { -25226, 10, -4 }, { -29381, 10, -4 }, { -42003, 10, -4 }, { -45597, 10, -4 }, { -30055, 10, -4 }, { -547, 10, -3 }, { 4298, 10, -4 }, { 5653, 10, -4 }, { 28862, 10, -4 }, { 29783, 10, -4 }, { 49065, 10, -4 }, { 68338, 10, -4 }, { 85843, 10, -4 }, { 60376, 10, -4 }, { 81995, 10, -4 } }, y { { 29278, 10, -4 }, { -8831, 10, -4 }, { -5573, 10, -4 }, { 3374, 10, -4 }, { -25586, 10, -4 }, { -3396, 10, -4 }, { 2502, 10, -4 }, { 27598, 10, -4 }, { 30038, 10, -4 }, { 18914, 10, -4 }, { 13515, 10, -4 }, { 5218, 10, -4 }, { -7255, 10, -4 }, { -1747, 10, -3 }, { 43002, 10, -4 }, { -16426, 10, -4 }, { -28634, 10, -4 }, { -38274, 10, -4 }, { -36299, 10, -4 }, { -504, 10, -3 }, { -10683, 10, -4 }, { 1142, 10, -4 }, { -3958, 10, -4 }, { -10141, 10, -4 }, { 1683, 10, -4 }, { 2054, 10, -4 }, { 6657, 10, -4 }, { 12066, 10, -4 }, { 7826, 10, -4 }, { 12698, 10, -4 }, { 3473, 10, -3 }, { 39644, 10, -4 }, { 30383, 10, -4 }, { 19366, 10, -4 }, { 20443, 10, -4 }, { 12408, 10, -4 }, { 11661, 10, -4 }, { -253, 10, -3 }, { 43, 10, -2 }, { 43602, 10, -4 }, { 48353, 10, -4 }, { 47816, 10, -4 }, { -29917, 10, -4 }, { -47055, 10, -4 }, { -43522, 10, -4 }, { -15503, 10, -4 }, { 5621, 10, -4 }, { -14575, 10, -4 }, { 6856, 10, -4 }, { -7759, 10, -4 }, { 6148, 10, -4 }, { 15785, 10, -4 }, { 809, 10, -3 }, { 16873, 10, -4 } }, z { { -9536, 10, -4 }, { -16988, 10, -4 }, { -7306, 10, -4 }, { 2962, 10, -4 }, { 3816, 10, -4 }, { -1056, 10, -3 }, { 11207, 10, -4 }, { -258, 10, -4 }, { 14001, 10, -4 }, { 18664, 10, -4 }, { -1982, 10, -4 }, { 16875, 10, -4 }, { -5331, 10, -4 }, { 91, 10, -4 }, { -12283, 10, -4 }, { -1009, 10, -4 }, { 6562, 10, -4 }, { 1166, 10, -3 }, { 10042, 10, -4 }, { -8106, 10, -4 }, { -1904, 10, -3 }, { 2015, 10, -4 }, { -9732, 10, -4 }, { -19853, 10, -4 }, { 1203, 10, -4 }, { -2091, 10, -4 }, { -8036, 10, -4 }, { 196, 10, -4 }, { 1889, 10, -3 }, { 13927, 10, -4 }, { -2615, 10, -4 }, { 14964, 10, -4 }, { 20769, 10, -4 }, { 12905, 10, -4 }, { 29194, 10, -4 }, { 3771, 10, -4 }, { -12519, 10, -4 }, { 20026, 10, -4 }, { 23202, 10, -4 }, { -19957, 10, -4 }, { -3472, 10, -4 }, { -16229, 10, -4 }, { 7687, 10, -4 }, { 16743, 10, -4 }, { 13838, 10, -4 }, { -26965, 10, -4 }, { 10519, 10, -4 }, { -28432, 10, -4 }, { 9207, 10, -4 }, { -18924, 10, -4 }, { -18762, 10, -4 }, { -408, 10, -3 }, { 29527, 10, -4 }, { 20535, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0389FAEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1063403, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55872, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10087517 78 18410571790508040109", "10291535 26 18272376386363922763", "10554248 39 15195298530134141828", "10763959 59 17704076231369523544", "11049842 53 17970375670583286238", "11135609 201 18199198291652116257", "11434127 23 18130791109808197373", "12422481 6 17241607221846660722", "12655364 131 16951107504918401515", "13911987 19 16272210790414885262", "14068700 675 17973163113233095871", "14856354 85 18261677077247505398", "14950920 106 16371592382448791481", "15021287 119 16515686662934639118", "15326921 28 18043512933384076516", "15463212 79 18335141930468373275", "15513586 35 18053108616051409380", "15950262 2 16915108305010112513", "18470217 77 18127118904006077043", "19304671 126 17699288755267528629", "21033648 29 18264500485705902501", "21133410 221 17985522654394662104", "22956985 138 17115505698010015715", "23522609 53 17313967298147569404", "2838139 119 17417812773533777768", "3418910 222 17900555776250286292", "4073 2 18411426129003399534", "4144715 1 18338247076086201842", "469060 322 18190488046567718977", "4938544 92 18335701671796257800", "5104073 3 18412831261787619034", "5283173 99 18343305859922913568", "6086070 43 16917054561150300010", "6697151 62 17199966453635567342", "7226269 152 18343023276496604424", "9849439 229 18120372047919663065", "9981440 41 18343589533818151139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1736, 10, -2 }, { 422, 10, -2 }, { 178, 10, -2 }, { 3644, 10, -2 }, { 31, 10, -2 }, { 6, 10, -2 }, { 1164, 10, -2 }, { 423, 10, -2 }, { -902, 10, -2 }, { 72, 10, -2 }, { 44, 10, -2 }, { 25, 10, -2 }, { 154, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1251536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 49, 110, 122, 4, 26, 50, 77, 104, 62, 90, 124, 24, 68, 108, 130, 106, 117, 92, 133, 132, 102, 70, 65, 94, 113, 109, 10, 57, 3, 125, 80, 60, 53, 29, 59, 127, 66, 83, 64, 107, 136, 28, 105, 88, 82, 33, 15, 45, 71, 75, 96, 9, 138, 18, 120, 100, 55, 69, 123, 129, 19, 42, 22, 35, 87, 61, 17, 91, 140, 114, 93, 2, 6, 58, 48, 126, 95, 44, 86, 12, 40, 47, 41, 52, 84, 30, 135, 25, 23, 38, 79, 112, 54, 43, 37, 137, 139, 67, 21, 103, 7, 98, 111, 56, 72, 97, 76, 5, 20, 131, 81, 115, 141, 31, 134, 89, 8, 39, 101, 63, 36, 14, 99, 118, 16, 32, 27, 73, 142, 34, 51, 85, 46, 119, 13, 121, 116, 74, 78, 11, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.56", "11 0.3", "12 0.3", "13 0.54", "14 0.09", "15 0.28", "16 0.39", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.17", "30 -0.15", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.6", "7 -0.62", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 20 21 22 23 24 25 rings", "6 4 8 9 10 11 12 rings", "6 5 14 16 17 18 19 rings", "6 7 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }