PC-Compound ::= { id { id cid 22972244 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 25, 26, 26, 26 }, aid2 { 8, 12, 12, 21, 18, 24, 19, 26, 24, 25, 10, 11, 15, 13, 17, 24, 46, 47, 11, 12, 27, 13, 28, 14, 29, 30, 16, 18, 31, 32, 33, 34, 17, 19, 20, 35, 36, 22, 23, 37, 38, 39, 40, 23, 41, 25, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 18, 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 }, conformers { { x { { 15435, 10, -4 }, { 31016, 10, -4 }, { 6412, 10, -4 }, { -1742, 10, -3 }, { 871, 10, -3 }, { -55187, 10, -4 }, { 28341, 10, -4 }, { 394, 10, -3 }, { 5341, 10, -4 }, { 19388, 10, -4 }, { 13982, 10, -4 }, { 18289, 10, -4 }, { 7503, 10, -4 }, { 701, 10, -3 }, { 33895, 10, -4 }, { -6702, 10, -4 }, { -7805, 10, -4 }, { 7966, 10, -4 }, { -18174, 10, -4 }, { -20393, 10, -4 }, { 34068, 10, -4 }, { -30643, 10, -4 }, { -31752, 10, -4 }, { 6976, 10, -4 }, { -44772, 10, -4 }, { -15424, 10, -4 }, { 17937, 10, -4 }, { 9324, 10, -4 }, { -1205, 10, -4 }, { 14461, 10, -4 }, { 7827, 10, -4 }, { 4306, 10, -3 }, { 36651, 10, -4 }, { 27275, 10, -4 }, { 17596, 10, -4 }, { 92, 10, -4 }, { -21296, 10, -4 }, { 43791, 10, -4 }, { 35443, 10, -4 }, { 27161, 10, -4 }, { -39417, 10, -4 }, { -45029, 10, -4 }, { -12028, 10, -4 }, { -7902, 10, -4 }, { -24896, 10, -4 }, { 3929, 10, -4 }, { 5491, 10, -4 } }, y { { -437, 10, -4 }, { 358, 10, -3 }, { 23522, 10, -4 }, { 8327, 10, -4 }, { 45884, 10, -4 }, { -10709, 10, -4 }, { -25436, 10, -4 }, { -8078, 10, -4 }, { 3885, 10, -3 }, { -17025, 10, -4 }, { -27264, 10, -4 }, { -2212, 10, -4 }, { -22161, 10, -4 }, { 4877, 10, -4 }, { -36139, 10, -4 }, { 507, 10, -4 }, { -5804, 10, -4 }, { 20213, 10, -4 }, { 2493, 10, -4 }, { -9997, 10, -4 }, { 2298, 10, -4 }, { -1677, 10, -4 }, { -7899, 10, -4 }, { 36876, 10, -4 }, { -12262, 10, -4 }, { -328, 10, -4 }, { -19267, 10, -4 }, { -36247, 10, -4 }, { -28288, 10, -4 }, { -2295, 10, -3 }, { 2144, 10, -4 }, { -32642, 10, -4 }, { -44561, 10, -4 }, { -40023, 10, -4 }, { 2395, 10, -3 }, { 2511, 10, -3 }, { -1485, 10, -3 }, { 7134, 10, -4 }, { -8069, 10, -4 }, { 7532, 10, -4 }, { -39, 10, -4 }, { -17144, 10, -4 }, { 5707, 10, -4 }, { -8005, 10, -4 }, { -5106, 10, -4 }, { 3106, 10, -3 }, { 48156, 10, -4 } }, z { { -13007, 10, -4 }, { 4091, 10, -4 }, { -5704, 10, -4 }, { 24327, 10, -4 }, { -73, 10, -3 }, { -3387, 10, -4 }, { -3494, 10, -4 }, { -15878, 10, -4 }, { -22361, 10, -4 }, { 444, 10, -3 }, { -5318, 10, -4 }, { 1054, 10, -4 }, { -1787, 10, -3 }, { 922, 10, -3 }, { 4625, 10, -4 }, { 422, 10, -3 }, { -8343, 10, -4 }, { 7923, 10, -4 }, { 12025, 10, -4 }, { -12852, 10, -4 }, { 17875, 10, -4 }, { 7388, 10, -4 }, { -5027, 10, -4 }, { -8872, 10, -4 }, { -9822, 10, -4 }, { 35479, 10, -4 }, { 14948, 10, -4 }, { -1478, 10, -4 }, { -20464, 10, -4 }, { -26313, 10, -4 }, { 19782, 10, -4 }, { 9501, 10, -4 }, { -1813, 10, -4 }, { 12473, 10, -4 }, { 11551, 10, -4 }, { 13772, 10, -4 }, { -22547, 10, -4 }, { 19344, 10, -4 }, { 21044, 10, -4 }, { 24508, 10, -4 }, { 13603, 10, -4 }, { -19713, 10, -4 }, { 43941, 10, -4 }, { 33397, 10, -4 }, { 38165, 10, -4 }, { -28704, 10, -4 }, { -26398, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "015E875400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 110256, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46313, 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 { "1100329 8 17414131814556744530", "11578080 2 17771315635851339776", "11582403 64 16452862930850392269", "12293681 160 17126781095126292273", "12403259 327 16734366399794367384", "12788726 201 17683527234185503241", "13134695 92 17969203676849415212", "13140716 1 17839724203967484410", "133893 2 18196116480079785969", "13681431 1 18187657911252305284", "13911987 19 17897754117743282774", "13965767 371 17771646554290783400", "14178342 30 16985757398571611147", "14863182 85 17346041189789298639", "14955137 171 18264766730902050576", "16945 1 17843373371427696954", "19765921 60 17623573455347016037", "20645476 183 17548974911275120781", "20691752 17 18338531741817613546", "20715895 44 17557710153949830545", "20739085 24 18271813393091764623", "21421861 104 17775017769133381755", "22182313 1 17555705761390260378", "2255824 54 18268148836884471575", "229495 10 17771026511685138292", "23419403 2 16335758083060269401", "23559900 14 18337948008659916959", "238 59 18118416256882135795", "266924 78 18049186611225156953", "3380486 145 18267873778405012696", "35225 105 16675872583133928096", "394222 165 18052822730337529283", "404807 78 16883286158386611117", "4409770 3 17474953121223454558", "474 4 18195523924943180021", "59755656 520 17259375647299863801", "6442390 28 9942939218745512773", "6786 2 16605824780382059440", "6992083 37 17842015303037591121", "70251023 43 18191867816731849962", "81228 2 17826517669364667688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48491, 10, -2 }, { 587, 10, -2 }, { 427, 10, -2 }, { 225, 10, -2 }, { 547, 10, -2 }, { 47, 10, -1 }, { -158, 10, -2 }, { -522, 10, -2 }, { -59, 10, -2 }, { -339, 10, -2 }, { 237, 10, -2 }, { 75, 10, -2 }, { 7, 10, -1 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1051262, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 31, 51, 57, 62, 17, 30, 25, 38, 26, 19, 35, 47, 46, 4, 16, 39, 56, 20, 22, 9, 63, 33, 24, 65, 45, 34, 64, 2, 40, 37, 59, 53, 1, 54, 58, 23, 48, 61, 32, 55, 28, 10, 7, 12, 44, 49, 42, 29, 14, 36, 13, 43, 8, 6, 52, 41, 21, 60, 27, 5, 50, 15, 11, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.26", "10 -0.04", "11 -0.04", "12 0.65", "13 0.46", "14 0.14", "15 0.27", "16 -0.14", "17 0.1", "18 0.28", "19 0.08", "2 -0.56", "20 -0.15", "21 0.28", "22 -0.15", "23 0.09", "24 0.78", "25 0.42", "26 0.28", "27 0.1", "28 0.1", "3 -0.43", "37 0.15", "4 -0.36", "41 0.15", "42 0.06", "46 0.37", "47 0.37", "5 -0.57", "6 -0.57", "7 -0.59", "8 -0.49", "9 -0.8" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "6 1 8 12 14 16 17 rings", "6 16 17 19 20 22 23 rings", "7 1 7 8 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }