PC-Compounds ::= { { id { id cid 10778138 }, 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 }, element { o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 28, 14, 30, 12, 15, 16, 10, 26, 27, 16, 17, 15, 19, 18, 19, 18, 32, 33, 11, 13, 20, 12, 21, 22, 14, 23, 24, 25, 17, 29, 18, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 4, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 10, below 23, parity counterclockwise, 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 }, conformers { { x { { 18981, 10, -4 }, { 20633, 10, -4 }, { 42409, 10, -4 }, { -3043, 10, -4 }, { 379, 10, -2 }, { -16232, 10, -4 }, { -1982, 10, -3 }, { -42333, 10, -4 }, { -46477, 10, -4 }, { 27129, 10, -4 }, { 15642, 10, -4 }, { 9234, 10, -4 }, { 3132, 10, -3 }, { 39023, 10, -4 }, { -15833, 10, -4 }, { -38, 10, -2 }, { -23857, 10, -4 }, { -37592, 10, -4 }, { -33285, 10, -4 }, { 23137, 10, -4 }, { 8834, 10, -4 }, { 6662, 10, -4 }, { 37053, 10, -4 }, { 48239, 10, -4 }, { 32901, 10, -4 }, { 41749, 10, -4 }, { 34171, 10, -4 }, { 12967, 10, -4 }, { 4945, 10, -4 }, { 473, 10, -2 }, { -37432, 10, -4 }, { -42965, 10, -4 }, { -56415, 10, -4 } }, y { { -4753, 10, -4 }, { 256, 10, -2 }, { -20274, 10, -4 }, { -1668, 10, -4 }, { 12104, 10, -4 }, { -17282, 10, -4 }, { 14371, 10, -4 }, { 6669, 10, -4 }, { -14186, 10, -4 }, { 4884, 10, -4 }, { 13639, 10, -4 }, { 5071, 10, -4 }, { -2013, 10, -4 }, { -14938, 10, -4 }, { 2879, 10, -4 }, { -13804, 10, -4 }, { -6946, 10, -4 }, { -474, 10, -3 }, { 15388, 10, -4 }, { -2602, 10, -4 }, { 16519, 10, -4 }, { 1093, 10, -3 }, { 4722, 10, -4 }, { -13227, 10, -4 }, { -22374, 10, -4 }, { 19074, 10, -4 }, { 17326, 10, -4 }, { 30653, 10, -4 }, { -1966, 10, -3 }, { -28529, 10, -4 }, { 24409, 10, -4 }, { -22713, 10, -4 }, { -12359, 10, -4 } }, z { { 9751, 10, -4 }, { 687, 10, -4 }, { 13534, 10, -4 }, { 1381, 10, -4 }, { -16623, 10, -4 }, { -752, 10, -3 }, { 8543, 10, -4 }, { 3116, 10, -4 }, { -7865, 10, -4 }, { -10077, 10, -4 }, { -5292, 10, -4 }, { 5653, 10, -4 }, { 2854, 10, -4 }, { 838, 10, -4 }, { 2889, 10, -4 }, { -4925, 10, -4 }, { -2689, 10, -4 }, { -2444, 10, -4 }, { 8188, 10, -4 }, { -17039, 10, -4 }, { -13368, 10, -4 }, { 14553, 10, -4 }, { 9366, 10, -4 }, { -4804, 10, -4 }, { -4369, 10, -4 }, { -10255, 10, -4 }, { -24544, 10, -4 }, { 3894, 10, -4 }, { -7417, 10, -4 }, { 1196, 10, -3 }, { 12558, 10, -4 }, { -1201, 10, -3 }, { -7557, 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 "00A4761A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 388387, 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 { 76735, 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 { "10062212 137 18343578521648032935", "11578080 2 18119780622069688904", "12236239 1 18409449176683324890", "12670545 47 14851890287300321495", "12916754 54 18260824917265642503", "13533116 47 18260266378201852155", "13538477 17 18339078310375273743", "13581323 91 17917706902895234858", "13675066 3 17632008672021064034", "13760787 5 18260269646592310149", "13862211 1 18059284475008482791", "14144814 61 18341898497475888537", "15442244 35 18411981334518603216", "15775835 57 18261966218350501108", "16752209 62 18201715163503289959", "16945 1 18202007646222626487", "17492 89 18342739649699788527", "17804303 29 18131630058607092922", "17862501 102 18342170051431677267", "1813 80 17824264796378760118", "18186145 218 17385437730836503491", "19422 9 18334297565024295962", "20279233 1 15985103002818588190", "20559304 39 18412260657843117264", "20612939 158 17822296795007745062", "20645476 183 18337680835349243959", "20645477 70 17603581932977853954", "2255824 54 18040718074021175058", "23402539 116 17917700276251353173", "23463225 33 18411702054016791246", "23557571 272 16774080686779999019", "23559900 14 17561092384602229988", "23598291 2 18334860489287041180", "2748010 2 17554313006353375275", "2838139 119 17678446473513504445", "296302 2 11600001055125211091", "312423 11 18409738382347993275", "3286 77 18412255151394545341", "474 4 17825674623319569556", "5104073 3 18343021103522617651", "573450 72 18271522009693749123", "633830 44 17313106324048938529", "7364860 26 18270395113713371784", "74978 22 18340771545402220164", "77492 1 18335423460636106361", "9709674 26 18202009845077512671", "9981440 41 17616245223307203160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34352, 10, -2 }, { 858, 10, -2 }, { 203, 10, -2 }, { 108, 10, -2 }, { 145, 10, -2 }, { 25, 10, -2 }, { 8, 10, -2 }, { -179, 10, -2 }, { 15, 10, -2 }, { -68, 10, -2 }, { -5, 10, -2 }, { -78, 10, -2 }, { 1, 10, -2 }, { -187, 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 { 745744, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 15, 11, 2, 14, 7, 5, 1, 13, 12, 4, 8, 16, 9, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.27", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "26 0.36", "27 0.36", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.4", "4 0.05", "5 -0.99", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 9 cation", "1 9 donor", "3 4 6 16 cation", "3 4 7 15 cation", "3 7 8 19 cation", "5 1 10 11 12 13 rings", "5 4 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }