PC-Compounds ::= { { id { id cid 46920274 }, 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 }, element { 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, 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, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 25, 19, 26, 18, 27, 23, 28, 16, 8, 11, 31, 15, 16, 32, 10, 10, 13, 14, 12, 12, 16, 29, 17, 20, 30, 19, 21, 18, 33, 20, 22, 34, 24, 35, 23, 36, 24, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 29505, 10, -4 }, { -29372, 10, -4 }, { 71288, 10, -4 }, { -74655, 10, -4 }, { -20257, 10, -4 }, { 8079, 10, -4 }, { -20265, 10, -4 }, { 21287, 10, -4 }, { 34544, 10, -4 }, { 21861, 10, -4 }, { 356, 10, -4 }, { 9121, 10, -4 }, { 38, 10, -1 }, { 43436, 10, -4 }, { -34076, 10, -4 }, { -13908, 10, -4 }, { 50349, 10, -4 }, { 59243, 10, -4 }, { -38352, 10, -4 }, { 55786, 10, -4 }, { -43437, 10, -4 }, { -51988, 10, -4 }, { -61348, 10, -4 }, { -57072, 10, -4 }, { 30653, 10, -4 }, { -24996, 10, -4 }, { 79892, 10, -4 }, { -83672, 10, -4 }, { 6809, 10, -4 }, { 40909, 10, -4 }, { 5027, 10, -4 }, { -14273, 10, -4 }, { 53057, 10, -4 }, { 62207, 10, -4 }, { -40945, 10, -4 }, { -55337, 10, -4 }, { -63809, 10, -4 }, { 40463, 10, -4 }, { 2295, 10, -3 }, { 2911, 10, -3 }, { -20315, 10, -4 }, { -33403, 10, -4 }, { -17591, 10, -4 }, { 89016, 10, -4 }, { 82876, 10, -4 }, { 75465, 10, -4 }, { -8276, 10, -3 }, { -82562, 10, -4 }, { -93821, 10, -4 } }, y { { 9813, 10, -4 }, { 23323, 10, -4 }, { 14622, 10, -4 }, { 8745, 10, -4 }, { -26205, 10, -4 }, { -26685, 10, -4 }, { -3086, 10, -4 }, { -24228, 10, -4 }, { -4358, 10, -4 }, { -11058, 10, -4 }, { -15593, 10, -4 }, { -5154, 10, -4 }, { 5858, 10, -4 }, { -8195, 10, -4 }, { 44, 10, -4 }, { -15552, 10, -4 }, { 12235, 10, -4 }, { 8396, 10, -4 }, { 13187, 10, -4 }, { -1821, 10, -4 }, { -10174, 10, -4 }, { 1611, 10, -3 }, { 5891, 10, -4 }, { -7252, 10, -4 }, { 3138, 10, -4 }, { 2998, 10, -3 }, { 10202, 10, -4 }, { -2181, 10, -4 }, { 5263, 10, -4 }, { -16111, 10, -4 }, { -36214, 10, -4 }, { 5004, 10, -4 }, { 20205, 10, -4 }, { -5291, 10, -4 }, { -20584, 10, -4 }, { 26348, 10, -4 }, { -15656, 10, -4 }, { 5066, 10, -4 }, { 7079, 10, -4 }, { -7638, 10, -4 }, { 22929, 10, -4 }, { 35017, 10, -4 }, { 37504, 10, -4 }, { 16231, 10, -4 }, { -246, 10, -4 }, { 11993, 10, -4 }, { -946, 10, -3 }, { -6814, 10, -4 }, { 1899, 10, -4 } }, z { { -17467, 10, -4 }, { 5443, 10, -4 }, { 4836, 10, -4 }, { 2853, 10, -4 }, { -2359, 10, -4 }, { -2287, 10, -4 }, { 1659, 10, -4 }, { -1919, 10, -4 }, { 1289, 10, -4 }, { 237, 10, -4 }, { -451, 10, -4 }, { 1241, 10, -4 }, { -7559, 10, -4 }, { 11329, 10, -4 }, { 1982, 10, -4 }, { -406, 10, -4 }, { -6367, 10, -4 }, { 3671, 10, -4 }, { 3871, 10, -4 }, { 12519, 10, -4 }, { 385, 10, -4 }, { 4168, 10, -4 }, { 2574, 10, -4 }, { 683, 10, -4 }, { -30013, 10, -4 }, { -6384, 10, -4 }, { 15328, 10, -4 }, { 1146, 10, -4 }, { 2967, 10, -4 }, { 18349, 10, -4 }, { -384, 10, -3 }, { 3069, 10, -4 }, { -13248, 10, -4 }, { 20542, 10, -4 }, { -1064, 10, -4 }, { 5644, 10, -4 }, { -607, 10, -4 }, { -34471, 10, -4 }, { -36698, 10, -4 }, { -28889, 10, -4 }, { -13327, 10, -4 }, { -11259, 10, -4 }, { -3536, 10, -4 }, { 1478, 10, -3 }, { 13952, 10, -4 }, { 25185, 10, -4 }, { 928, 10, -3 }, { -8717, 10, -4 }, { 1635, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBF25200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1152555, 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 { 55825, 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 { "10 15 18334574646291732722", "10162869 55 17822286933826643431", "10670039 82 18263946361683025636", "10674148 151 9583522014077131582", "10693767 8 12030973317410889860", "10939801 23 18261113041232308716", "11724838 91 18259984894434584071", "12596602 18 17312825995823013929", "12633257 1 16370727075899018474", "12760667 363 7925912573830958507", "12838862 33 18339346527273504581", "13402501 40 18201716279852285864", "13533116 47 16660923266771280531", "13540713 5 13469317010690214446", "13685833 64 8142084264701328075", "13914758 101 15864345814747997005", "14394314 77 18270970038189492145", "15131766 46 15721670050100563326", "15348495 7 15213312962222302289", "15419008 145 18115292394704985408", "15840311 113 18114464544095612668", "15961568 22 18409170986950849357", "18608769 82 18343018939265502627", "19611394 137 18042980954850777187", "20554085 129 17703497857993799186", "21150785 3 15626223528762684131", "21521239 73 11887687195466948036", "22149856 69 18268171794344583755", "24771293 8 18343304752354542689", "25269216 80 16271347717549040701", "3472631 163 18202003278557352252", "34797466 226 17489875933896716285", "38570 142 16880227583235283398", "4098825 35 15697453125877748785", "44249763 50 17345737703020825282", "465052 167 10665232536020660234", "5104073 3 18191595155671050779", "513532 50 18129393631040776838", "5385378 56 18335415743334834266", "58260988 587 12396883142103297790", "59682541 35 18409168840178922955", "6371009 1 18335139803943155797", "653340 110 18192713337079316780", "9981440 41 18334020496969472451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53194, 10, -2 }, { 2128, 10, -2 }, { 243, 10, -2 }, { 132, 10, -2 }, { 66, 10, -1 }, { 4, 10, -2 }, { -96, 10, -2 }, { -872, 10, -2 }, { 674, 10, -2 }, { 105, 10, -2 }, { -19, 10, -2 }, { -261, 10, -2 }, { -36, 10, -2 }, { -28, 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 { 1149017, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 26, 40, 33, 3, 37, 14, 39, 15, 23, 28, 10, 22, 9, 13, 2, 8, 21, 29, 18, 12, 38, 24, 41, 34, 27, 35, 7, 20, 36, 43, 5, 31, 11, 42, 32, 6, 16, 44, 25, 17, 19, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 0.23", "11 -0.24", "12 -0.15", "13 0.08", "14 -0.15", "15 0.12", "16 0.71", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.27", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.57", "6 0.3", "7 -0.55", "8 -0.71", "9 0.05" } }, { 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 { 8, 10, 0 } }, { 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 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 6 8 10 11 12 rings", "6 15 19 21 22 23 24 rings", "6 9 13 14 17 18 20 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }