PC-Compounds ::= { { id { id cid 9486923 }, 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 { s, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 9, 11, 10, 20, 27, 28, 28, 8, 9, 10, 9, 15, 13, 29, 30, 11, 12, 14, 31, 32, 33, 34, 17, 18, 16, 19, 21, 22, 20, 35, 23, 36, 25, 37, 24, 26, 38, 39, 40, 41, 24, 42, 43, 26, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 10, right 12, rtop 31, rbottom 14, parity opposite, type planar } }, 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 { { 20395, 10, -4 }, { -9947, 10, -4 }, { -51301, 10, -4 }, { -63092, 10, -4 }, { -61745, 10, -4 }, { 1281, 10, -3 }, { 35858, 10, -4 }, { 1317, 10, -3 }, { 24034, 10, -4 }, { 1092, 10, -4 }, { 3891, 10, -4 }, { -5367, 10, -4 }, { 10137, 10, -4 }, { -19537, 10, -4 }, { 45609, 10, -4 }, { 47823, 10, -4 }, { -28733, 10, -4 }, { -23349, 10, -4 }, { 5303, 10, -3 }, { -42133, 10, -4 }, { 57541, 10, -4 }, { 39966, 10, -4 }, { -36746, 10, -4 }, { -46139, 10, -4 }, { 6275, 10, -3 }, { 65004, 10, -4 }, { -46689, 10, -4 }, { -58335, 10, -4 }, { 5766, 10, -4 }, { 23061, 10, -4 }, { -273, 10, -3 }, { 1041, 10, -3 }, { 17439, 10, -4 }, { 213, 10, -4 }, { -25367, 10, -4 }, { -16124, 10, -4 }, { 51369, 10, -4 }, { 59408, 10, -4 }, { 44651, 10, -4 }, { 29847, 10, -4 }, { 39368, 10, -4 }, { -39867, 10, -4 }, { -56561, 10, -4 }, { 68563, 10, -4 }, { 72569, 10, -4 }, { -38632, 10, -4 }, { -43285, 10, -4 } }, y { { -7764, 10, -4 }, { -2833, 10, -4 }, { -379, 10, -4 }, { 20828, 10, -4 }, { 30139, 10, -4 }, { 292, 10, -3 }, { 5939, 10, -4 }, { 10234, 10, -4 }, { 1425, 10, -4 }, { -2913, 10, -4 }, { -9601, 10, -4 }, { -16116, 10, -4 }, { 24934, 10, -4 }, { -17744, 10, -4 }, { 2973, 10, -4 }, { 11609, 10, -4 }, { -8165, 10, -4 }, { -28822, 10, -4 }, { -8737, 10, -4 }, { -9709, 10, -4 }, { 851, 10, -3 }, { 24225, 10, -4 }, { -30365, 10, -4 }, { -20811, 10, -4 }, { -11835, 10, -4 }, { -3212, 10, -4 }, { 13045, 10, -4 }, { 22224, 10, -4 }, { 5903, 10, -4 }, { 9111, 10, -4 }, { -20843, 10, -4 }, { 30256, 10, -4 }, { 29579, 10, -4 }, { 26336, 10, -4 }, { 236, 10, -4 }, { -36331, 10, -4 }, { -1551, 10, -3 }, { 15113, 10, -4 }, { 31033, 10, -4 }, { 22064, 10, -4 }, { 29637, 10, -4 }, { -39005, 10, -4 }, { -22063, 10, -4 }, { -2096, 10, -3 }, { -5629, 10, -4 }, { 15503, 10, -4 }, { 14654, 10, -4 } }, z { { -5819, 10, -4 }, { 16899, 10, -4 }, { -8787, 10, -4 }, { 4743, 10, -4 }, { -16108, 10, -4 }, { 16353, 10, -4 }, { 10913, 10, -4 }, { 28935, 10, -4 }, { 8541, 10, -4 }, { 11619, 10, -4 }, { -1345, 10, -4 }, { -8401, 10, -4 }, { 26897, 10, -4 }, { -465, 10, -3 }, { 1222, 10, -4 }, { -9467, 10, -4 }, { -8582, 10, -4 }, { 2736, 10, -4 }, { 2476, 10, -4 }, { -5023, 10, -4 }, { -18981, 10, -4 }, { -10973, 10, -4 }, { 6293, 10, -4 }, { 2413, 10, -4 }, { -7038, 10, -4 }, { -17765, 10, -4 }, { -10225, 10, -4 }, { -6877, 10, -4 }, { 35751, 10, -4 }, { 33503, 10, -4 }, { -17843, 10, -4 }, { 36455, 10, -4 }, { 20186, 10, -4 }, { 22485, 10, -4 }, { -14595, 10, -4 }, { 5819, 10, -4 }, { 10813, 10, -4 }, { -27409, 10, -4 }, { -18167, 10, -4 }, { -14528, 10, -4 }, { -1471, 10, -4 }, { 12088, 10, -4 }, { 522, 10, -3 }, { -609, 10, -3 }, { -25175, 10, -4 }, { -3185, 10, -4 }, { -20513, 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 "0090C24B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792038, 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 { 40656, 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 { "10794284 68 8428301474286903064", "11796584 16 18413388752895746006", "1200032 147 18190748523164898473", "12390115 104 18409167697759962503", "12596602 18 16515683304518535625", "13782708 43 17772471441816521591", "13944108 23 17622157963471781901", "14251757 5 18409727361789381545", "14347329 18 18409160000777713009", "14840074 17 17240760662512923309", "14931854 50 17702371867987659753", "15001296 14 18041835233190341413", "15052358 14 17989485199647250509", "15183329 4 18408887334657418974", "15188451 53 11743836950004458741", "15238133 3 18338779148733749266", "16120349 189 17823967945730107373", "16992727 255 17914904140762452737", "16994733 274 17967813903459532044", "17349148 13 15697453242053291026", "17844677 252 18189341323810436654", "17857418 61 11743840269966621663", "17913733 40 14056714643229446608", "1813 80 16558205915894646202", "18222031 100 16486702458674592930", "19053607 189 17611442166155666701", "20621476 91 8934997075256347191", "21033648 29 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18260542304317842333", "9689198 14 17676778573901959109", "9980921 52 13972564491671437748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54664, 10, -2 }, { 1671, 10, -2 }, { 304, 10, -2 }, { 207, 10, -2 }, { 49, 10, -2 }, { 62, 10, -2 }, { -117, 10, -2 }, { 533, 10, -2 }, { 981, 10, -2 }, { 512, 10, -2 }, { -4, 10, -2 }, { -134, 10, -2 }, { 149, 10, -2 }, { 183, 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 { 1166595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 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, 26, 8, 4, 21, 19, 22, 12, 29, 17, 13, 20, 27, 16, 2, 9, 28, 23, 25, 24, 18, 7, 1, 5, 6, 10, 15, 14, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.24", "10 0.62", "11 0.12", "12 -0.18", "14 0.03", "15 0.18", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.17", "28 0.91", "3 -0.36", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.9", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.9", "6 -0.42", "7 -0.63", "8 0.3", "9 0.65" } }, { 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 { 64, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 28 anion", "5 1 6 9 10 11 rings", "6 14 17 18 20 23 24 rings", "6 15 16 19 21 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }