PC-Compounds ::= { { id { id cid 24792623 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { br, cl, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 18, 18, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 36, 36, 37 }, aid2 { 35, 34, 14, 16, 17, 19, 10, 13, 19, 14, 16, 18, 17, 19, 26, 11, 15, 17, 12, 14, 38, 13, 16, 39, 20, 40, 23, 41, 42, 21, 22, 43, 28, 29, 24, 44, 45, 25, 46, 47, 48, 49, 50, 27, 51, 52, 27, 53, 54, 32, 33, 55, 56, 30, 57, 31, 58, 34, 59, 34, 60, 35, 61, 36, 62, 37, 37, 63, 64 }, order { single, single, double, double, double, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 20, below 40, parity clockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -53947, 10, -4 }, { 25572, 10, -4 }, { 7857, 10, -4 }, { 37684, 10, -4 }, { -19537, 10, -4 }, { -20712, 10, -4 }, { -6789, 10, -4 }, { 25017, 10, -4 }, { -24629, 10, -4 }, { -7204, 10, -4 }, { 7357, 10, -4 }, { 15245, 10, -4 }, { 5628, 10, -4 }, { 12963, 10, -4 }, { -12958, 10, -4 }, { 27586, 10, -4 }, { -17676, 10, -4 }, { 34128, 10, -4 }, { -17977, 10, -4 }, { 10628, 10, -4 }, { 39253, 10, -4 }, { 27442, 10, -4 }, { -16344, 10, -4 }, { 48492, 10, -4 }, { 36687, 10, -4 }, { -36332, 10, -4 }, { 41815, 10, -4 }, { 1799, 10, -3 }, { 7893, 10, -4 }, { 22614, 10, -4 }, { 12516, 10, -4 }, { -3896, 10, -3 }, { -45118, 10, -4 }, { 19876, 10, -4 }, { -50372, 10, -4 }, { -5653, 10, -3 }, { -59158, 10, -4 }, { 9889, 10, -4 }, { 18112, 10, -4 }, { 3297, 10, -4 }, { -5848, 10, -4 }, { -22053, 10, -4 }, { 42769, 10, -4 }, { 44622, 10, -4 }, { 30952, 10, -4 }, { 18203, 10, -4 }, { 24595, 10, -4 }, { -8194, 10, -4 }, { -18423, 10, -4 }, { -25383, 10, -4 }, { 57686, 10, -4 }, { 51442, 10, -4 }, { 31372, 10, -4 }, { 45202, 10, -4 }, { 48936, 10, -4 }, { 33447, 10, -4 }, { 20205, 10, -4 }, { 2562, 10, -4 }, { 28344, 10, -4 }, { 10391, 10, -4 }, { -32096, 10, -4 }, { -43569, 10, -4 }, { -63412, 10, -4 }, { -68105, 10, -4 } }, y { { 25654, 10, -4 }, { 54372, 10, -4 }, { -24668, 10, -4 }, { 2113, 10, -4 }, { -26945, 10, -4 }, { 18888, 10, -4 }, { 1474, 10, -4 }, { -11457, 10, -4 }, { -3852, 10, -4 }, { -12843, 10, -4 }, { -16786, 10, -4 }, { -4802, 10, -4 }, { 7442, 10, -4 }, { -18195, 10, -4 }, { -17074, 10, -4 }, { -4211, 10, -4 }, { -15708, 10, -4 }, { -11711, 10, -4 }, { 6965, 10, -4 }, { 19234, 10, -4 }, { -2592, 10, -3 }, { -593, 10, -3 }, { -31824, 10, -4 }, { -26514, 10, -4 }, { -6561, 10, -4 }, { -2887, 10, -4 }, { -20725, 10, -4 }, { 29314, 10, -4 }, { 20018, 10, -4 }, { 40178, 10, -4 }, { 30882, 10, -4 }, { 8837, 10, -4 }, { -13687, 10, -4 }, { 40962, 10, -4 }, { 9764, 10, -4 }, { -1276, 10, -3 }, { -1034, 10, -4 }, { -26057, 10, -4 }, { -6807, 10, -4 }, { 10871, 10, -4 }, { -14857, 10, -4 }, { -114, 10, -2 }, { -5386, 10, -4 }, { -29553, 10, -4 }, { -32894, 10, -4 }, { -1126, 10, -3 }, { 4498, 10, -4 }, { -38086, 10, -4 }, { -34985, 10, -4 }, { -34016, 10, -4 }, { -20925, 10, -4 }, { -36897, 10, -4 }, { -2974, 10, -4 }, { 18, 10, -3 }, { -20685, 10, -4 }, { -27165, 10, -4 }, { 28793, 10, -4 }, { 1217, 10, -3 }, { 47954, 10, -4 }, { 31313, 10, -4 }, { 17244, 10, -4 }, { -22847, 10, -4 }, { -21139, 10, -4 }, { -469, 10, -4 } }, z { { -28642, 10, -4 }, { -10908, 10, -4 }, { -6953, 10, -4 }, { 1609, 10, -3 }, { 2273, 10, -4 }, { 9836, 10, -4 }, { 16278, 10, -4 }, { 1851, 10, -4 }, { 4151, 10, -4 }, { 17457, 10, -4 }, { 16051, 10, -4 }, { 22005, 10, -4 }, { 21153, 10, -4 }, { 2068, 10, -4 }, { 31047, 10, -4 }, { 13317, 10, -4 }, { 6766, 10, -4 }, { -9337, 10, -4 }, { 10093, 10, -4 }, { 13102, 10, -4 }, { -11829, 10, -4 }, { -21832, 10, -4 }, { 31175, 10, -4 }, { -23965, 10, -4 }, { -33963, 10, -4 }, { -4006, 10, -4 }, { -36406, 10, -4 }, { 1933, 10, -3 }, { -554, 10, -4 }, { 11903, 10, -4 }, { -798, 10, -3 }, { -11089, 10, -4 }, { -4887, 10, -4 }, { -1751, 10, -4 }, { -19055, 10, -4 }, { -12852, 10, -4 }, { -19937, 10, -4 }, { 21323, 10, -4 }, { 32388, 10, -4 }, { 31319, 10, -4 }, { 39104, 10, -4 }, { 33426, 10, -4 }, { -6917, 10, -4 }, { -2978, 10, -4 }, { -13456, 10, -4 }, { -2432, 10, -3 }, { -20059, 10, -4 }, { 27444, 10, -4 }, { 4146, 10, -3 }, { 25416, 10, -4 }, { -21824, 10, -4 }, { -25854, 10, -4 }, { -42849, 10, -4 }, { -32406, 10, -4 }, { -44734, 10, -4 }, { -39381, 10, -4 }, { 29956, 10, -4 }, { -5833, 10, -4 }, { 16888, 10, -4 }, { -18631, 10, -4 }, { -10863, 10, -4 }, { 728, 10, -4 }, { -13483, 10, -4 }, { -26084, 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 "017A4E2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1125556, 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 { 616, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10556698 54 18188473702200205773", "10985338 15 17968664942575671763", "11115154 58 17917710150671843777", "11445158 3 17695954181033843143", "11477941 20 17693426245805065188", "11513181 2 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"Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 406, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 5, 8, 9, 4, 7, 6, 2, 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 { "38", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "14 0.57", "16 0.57", "17 0.57", "18 0.3", "19 0.69", "2 -0.18", "20 -0.14", "26 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 0.11", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 58, 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 { "12", "1 1 hydrophobe", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 10 11 12 13 rings", "5 7 9 10 17 19 rings", "5 8 11 12 14 16 rings", "6 18 21 22 24 25 27 rings", "6 20 28 29 30 31 34 rings", "6 26 32 33 35 36 37 rings" } } }, count { heavy-atom 37, 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 4 } } }