PC-Compounds ::= { { id { id cid 60468843 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 14, 15, 12, 26, 29, 7, 8, 9, 12, 16, 42, 11, 15, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 17, 18, 19, 20, 22, 21, 23, 24, 43, 26, 44, 25, 45, 27, 46, 47, 48, 49, 25, 50, 51, 28, 28, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 1631, 10, -4 }, { 26116, 10, -4 }, { -44813, 10, -4 }, { 38061, 10, -4 }, { 11475, 10, -4 }, { 3868, 10, -4 }, { 51119, 10, -4 }, { 28167, 10, -4 }, { 33742, 10, -4 }, { 62221, 10, -4 }, { 16541, 10, -4 }, { 23563, 10, -4 }, { 75936, 10, -4 }, { 17332, 10, -4 }, { -4783, 10, -4 }, { -44, 10, -3 }, { -19039, 10, -4 }, { -1181, 10, -3 }, { -718, 10, -4 }, { -25113, 10, -4 }, { -2346, 10, -3 }, { -26744, 10, -4 }, { -11801, 10, -4 }, { -12368, 10, -4 }, { -23739, 10, -4 }, { -38889, 10, -4 }, { -40521, 10, -4 }, { -46594, 10, -4 }, { -58939, 10, -4 }, { 51585, 10, -4 }, { 53038, 10, -4 }, { 24679, 10, -4 }, { 32543, 10, -4 }, { 30104, 10, -4 }, { 41898, 10, -4 }, { 61851, 10, -4 }, { 61124, 10, -4 }, { 83757, 10, -4 }, { 77807, 10, -4 }, { 76805, 10, -4 }, { 26067, 10, -4 }, { 1102, 10, -3 }, { 7608, 10, -4 }, { -19266, 10, -4 }, { -32415, 10, -4 }, { -22616, 10, -4 }, { -9392, 10, -4 }, { -4558, 10, -4 }, { -21603, 10, -4 }, { -12605, 10, -4 }, { -32814, 10, -4 }, { -46508, 10, -4 }, { -57328, 10, -4 }, { -61962, 10, -4 }, { -64278, 10, -4 }, { -61718, 10, -4 } }, y { { 14522, 10, -4 }, { -16194, 10, -4 }, { 17599, 10, -4 }, { 6876, 10, -4 }, { -13944, 10, -4 }, { 14758, 10, -4 }, { 11033, 10, -4 }, { 17446, 10, -4 }, { -5503, 10, -4 }, { 2865, 10, -4 }, { 16169, 10, -4 }, { -12533, 10, -4 }, { 7146, 10, -4 }, { 16264, 10, -4 }, { 13802, 10, -4 }, { -19931, 10, -4 }, { 12212, 10, -4 }, { -20591, 10, -4 }, { -25217, 10, -4 }, { 15702, 10, -4 }, { -26534, 10, -4 }, { 7202, 10, -4 }, { -15014, 10, -4 }, { -3116, 10, -3 }, { -31817, 10, -4 }, { 14183, 10, -4 }, { 5685, 10, -4 }, { 9173, 10, -4 }, { 158, 10, -2 }, { 10304, 10, -4 }, { 21547, 10, -4 }, { 17893, 10, -4 }, { 273, 10, -2 }, { -3771, 10, -4 }, { -12756, 10, -4 }, { 414, 10, -3 }, { -7841, 10, -4 }, { 1233, 10, -4 }, { 17703, 10, -4 }, { 5684, 10, -4 }, { 1724, 10, -3 }, { -10272, 10, -4 }, { -25107, 10, -4 }, { 19648, 10, -4 }, { -27116, 10, -4 }, { 4031, 10, -4 }, { -4334, 10, -4 }, { -20325, 10, -4 }, { -16032, 10, -4 }, { -35265, 10, -4 }, { -36427, 10, -4 }, { 1715, 10, -4 }, { 7719, 10, -4 }, { 19021, 10, -4 }, { 22153, 10, -4 }, { 5247, 10, -4 } }, z { { 24514, 10, -4 }, { 10411, 10, -4 }, { -18423, 10, -4 }, { -3351, 10, -4 }, { -7802, 10, -4 }, { -1239, 10, -4 }, { -8461, 10, -4 }, { -5413, 10, -4 }, { -9829, 10, -4 }, { -1899, 10, -4 }, { 407, 10, -3 }, { -1017, 10, -4 }, { -6889, 10, -4 }, { 17838, 10, -4 }, { 8613, 10, -4 }, { -3061, 10, -4 }, { 6977, 10, -4 }, { -11116, 10, -4 }, { 9845, 10, -4 }, { -5086, 10, -4 }, { -6262, 10, -4 }, { 17472, 10, -4 }, { -24979, 10, -4 }, { 14698, 10, -4 }, { 6645, 10, -4 }, { -6657, 10, -4 }, { 15903, 10, -4 }, { 3838, 10, -4 }, { -19342, 10, -4 }, { -19405, 10, -4 }, { -5943, 10, -4 }, { -15812, 10, -4 }, { -3287, 10, -4 }, { -2003, 10, -3 }, { -10822, 10, -4 }, { 8992, 10, -4 }, { -389, 10, -3 }, { -2024, 10, -4 }, { -4679, 10, -4 }, { -17703, 10, -4 }, { 24128, 10, -4 }, { -17262, 10, -4 }, { 16722, 10, -4 }, { -13367, 10, -4 }, { -12392, 10, -4 }, { 26999, 10, -4 }, { -24865, 10, -4 }, { -31242, 10, -4 }, { -29767, 10, -4 }, { 24752, 10, -4 }, { 10432, 10, -4 }, { 24051, 10, -4 }, { 3294, 10, -4 }, { -2936, 10, -3 }, { -12193, 10, -4 }, { -18402, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039AAE6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 794596, 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 { 45671, 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 { "10119406 146 17985850159141888966", "104564 63 18126293183615976786", "10675989 125 17400084067380160985", "10688039 33 17756437319482525107", "11370993 70 17895196533190148683", "11578080 2 13479951486520606109", "12422481 6 17910710805593875051", "12788726 201 17488470676316223416", "13140716 1 18198914780507595808", "13583140 156 17749400264311797657", "13947920 75 17346309389106181276", "14251751 93 18335426806536936393", "14787075 74 18131069277475018888", "14931854 50 18131063788649597269", "17492 54 18200867392629948333", "21236236 1 18341620381896767870", "23227448 37 18335431200151388534", "23559900 14 18060136600625150528", "238 59 18267010666746739393", "3383291 50 17703789257843228975", "350125 39 18269565003645363411", "4015057 19 17489302040214229240", "44802255 64 18113905961448367030", "484989 97 18057878233684942583", "5171179 24 17415836057970246136", "6669772 16 18339369560645296406", "70251023 43 17120576104835182999", "7226269 152 18272374170271691160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 1155, 10, -2 }, { 34, 10, -1 }, { 202, 10, -2 }, { 1498, 10, -2 }, { 279, 10, -2 }, { -5, 10, -2 }, { -654, 10, -2 }, { 547, 10, -2 }, { -253, 10, -2 }, { -52, 10, -2 }, { -185, 10, -2 }, { -28, 10, -2 }, { 8, 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 { 1203953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 104, 80, 48, 63, 62, 31, 147, 21, 65, 105, 64, 39, 125, 41, 81, 36, 69, 88, 123, 4, 85, 19, 119, 140, 133, 146, 14, 13, 40, 8, 38, 56, 90, 12, 11, 121, 45, 135, 111, 108, 84, 101, 9, 107, 136, 2, 50, 58, 149, 73, 30, 75, 129, 7, 17, 97, 143, 116, 103, 44, 83, 55, 22, 51, 18, 99, 92, 68, 16, 134, 46, 86, 79, 23, 72, 114, 91, 127, 130, 78, 77, 145, 110, 52, 82, 33, 137, 93, 53, 152, 67, 32, 47, 89, 49, 124, 138, 100, 144, 60, 96, 128, 142, 35, 139, 112, 151, 113, 3, 94, 118, 120, 141, 76, 74, 71, 117, 102, 15, 66, 106, 126, 109, 37, 43, 54, 70, 59, 20, 10, 6, 95, 5, 122, 131, 24, 34, 25, 29, 115, 150, 27, 28, 61, 87, 42, 26, 148, 98, 132 } } } } }, 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 -0.08", "11 0.05", "12 0.57", "14 -0.11", "15 0.33", "16 0.12", "17 0.05", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "4 -0.81", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 0.27", "8 0.45", "9 0.33" } }, { 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 { 1, 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 { "9", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "5 1 6 11 14 15 rings", "6 16 18 19 21 24 25 rings", "6 17 20 22 26 27 28 rings" } } }, count { heavy-atom 29, 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 3 } } }