PC-Compounds ::= { { id { id cid 59924562 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 2, 3, 4, 23, 55, 6, 8, 13, 24, 7, 25, 26, 9, 27, 28, 12, 29, 30, 10, 31, 32, 11, 33, 34, 15, 16, 35, 14, 36, 37, 38, 39, 40, 17, 41, 42, 18, 19, 43, 44, 45, 20, 46, 47, 21, 48, 22, 49, 50, 51, 52, 23, 53, 23, 54 }, order { single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 13, bottom 8, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 16, below 35, parity any, 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 }, conformers { { x { { -49042, 10, -4 }, { -3673, 10, -3 }, { -56581, 10, -4 }, { -55613, 10, -4 }, { 38582, 10, -4 }, { 24542, 10, -4 }, { 14895, 10, -4 }, { 46939, 10, -4 }, { 1116, 10, -4 }, { -8646, 10, -4 }, { -22719, 10, -4 }, { 6077, 10, -3 }, { 45495, 10, -4 }, { 68417, 10, -4 }, { -29314, 10, -4 }, { -31684, 10, -4 }, { 82372, 10, -4 }, { -3283, 10, -3 }, { -31857, 10, -4 }, { 90118, 10, -4 }, { -38887, 10, -4 }, { -37913, 10, -4 }, { -41428, 10, -4 }, { 37447, 10, -4 }, { 2017, 10, -3 }, { 25465, 10, -4 }, { 18754, 10, -4 }, { 13937, 10, -4 }, { 48112, 10, -4 }, { 41427, 10, -4 }, { -2717, 10, -4 }, { 2065, 10, -4 }, { -4585, 10, -4 }, { -9238, 10, -4 }, { -21601, 10, -4 }, { 59689, 10, -4 }, { 66698, 10, -4 }, { 46896, 10, -4 }, { 39736, 10, -4 }, { 55287, 10, -4 }, { 62794, 10, -4 }, { 69278, 10, -4 }, { -32845, 10, -4 }, { -41681, 10, -4 }, { -27426, 10, -4 }, { 81571, 10, -4 }, { 87979, 10, -4 }, { -30896, 10, -4 }, { -29183, 10, -4 }, { 84937, 10, -4 }, { 91384, 10, -4 }, { 100058, 10, -4 }, { -41478, 10, -4 }, { -39724, 10, -4 }, { -39423, 10, -4 } }, y { { 26253, 10, -4 }, { 37007, 10, -4 }, { 28718, 10, -4 }, { 26605, 10, -4 }, { -9158, 10, -4 }, { -9095, 10, -4 }, { -19322, 10, -4 }, { 2273, 10, -4 }, { -1856, 10, -3 }, { -28575, 10, -4 }, { -28046, 10, -4 }, { 3956, 10, -4 }, { -22728, 10, -4 }, { 15587, 10, -4 }, { -14419, 10, -4 }, { -38923, 10, -4 }, { 17057, 10, -4 }, { -7299, 10, -4 }, { -9027, 10, -4 }, { 28392, 10, -4 }, { 5213, 10, -4 }, { 3485, 10, -4 }, { 10606, 10, -4 }, { -7174, 10, -4 }, { 916, 10, -4 }, { -10975, 10, -4 }, { -29486, 10, -4 }, { -17492, 10, -4 }, { 521, 10, -4 }, { 11705, 10, -4 }, { -8347, 10, -4 }, { -2061, 10, -3 }, { -38702, 10, -4 }, { -26755, 10, -4 }, { -3042, 10, -3 }, { 5681, 10, -4 }, { -5157, 10, -4 }, { -25205, 10, -4 }, { -30777, 10, -4 }, { -22882, 10, -4 }, { 249, 10, -2 }, { 1392, 10, -3 }, { -37763, 10, -4 }, { -38711, 10, -4 }, { -48851, 10, -4 }, { 18968, 10, -4 }, { 7718, 10, -4 }, { -11358, 10, -4 }, { -14393, 10, -4 }, { 37946, 10, -4 }, { 26605, 10, -4 }, { 29274, 10, -4 }, { 10608, 10, -4 }, { 7513, 10, -4 }, { 46462, 10, -4 } }, z { { 1327, 10, -4 }, { 158, 10, -3 }, { -1088, 10, -3 }, { 14298, 10, -4 }, { 3405, 10, -4 }, { -3042, 10, -4 }, { 3044, 10, -4 }, { -2775, 10, -4 }, { -3601, 10, -4 }, { 2692, 10, -4 }, { -363, 10, -3 }, { 3596, 10, -4 }, { 1773, 10, -4 }, { -2779, 10, -4 }, { -2385, 10, -4 }, { 2415, 10, -4 }, { 3282, 10, -4 }, { -13852, 10, -4 }, { 10226, 10, -4 }, { -3255, 10, -4 }, { -1271, 10, -3 }, { 1137, 10, -3 }, { -99, 10, -4 }, { 14142, 10, -4 }, { -1964, 10, -4 }, { -13818, 10, -4 }, { 1769, 10, -4 }, { 13812, 10, -4 }, { -13548, 10, -4 }, { -1709, 10, -4 }, { -2572, 10, -4 }, { -14333, 10, -4 }, { 1481, 10, -4 }, { 13497, 10, -4 }, { -14298, 10, -4 }, { 14369, 10, -4 }, { 2309, 10, -4 }, { -8801, 10, -4 }, { 6426, 10, -4 }, { 6639, 10, -4 }, { -1383, 10, -4 }, { -13587, 10, -4 }, { 13245, 10, -4 }, { -2067, 10, -4 }, { 592, 10, -4 }, { 14046, 10, -4 }, { 2051, 10, -4 }, { -23745, 10, -4 }, { 19286, 10, -4 }, { -1948, 10, -4 }, { -13981, 10, -4 }, { 1238, 10, -4 }, { -21777, 10, -4 }, { 21295, 10, -4 }, { 2329, 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 "0392605200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 285446, 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 { 40653, 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 { "11477941 20 17985535887087972343", "12107183 9 18118955898270614818", "12895837 130 18272367572827235293", "13073987 5 18334012822174351706", "13167372 99 18335699486491340818", "14118638 360 18335977679528566162", "14251764 75 18054516803195036801", "14344974 204 10665225952253371648", "14598715 104 17987787649164706952", "14950920 106 13334746712407352815", "15513586 35 17025458839104216548", "15519825 34 16371308717492032321", "155225 5 18340769256597011240", "155225 6 18124599682829072433", "15685185 35 18409442584225641357", "16126227 98 18341619192111855353", "18927931 339 9799421052282353386", "21401589 2 18335708183373094675", "23522609 53 17126762030774462449", "270888 7 18338796706797321005", "2748736 6 18338507547955533704", "283562 15 18262232343816683859", "2838139 119 18193835938592999159", "328310 18 17775292672271604602", "5104073 3 17967529069607575202", "5718773 13 9007054661010522748", "57724786 102 18192990418045786819", "6327066 14 18337667525661954711", "6328613 192 18410571799862371592", "636775 72 18194399116807856912", "7288768 16 18113905910104367019", "7808743 9 18410853239899452707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45957, 10, -2 }, { 2182, 10, -2 }, { 474, 10, -2 }, { 103, 10, -2 }, { 5364, 10, -2 }, { 87, 10, -2 }, { -4, 10, -2 }, { 2475, 10, -2 }, { 13, 10, -2 }, { -538, 10, -2 }, { 26, 10, -2 }, { -137, 10, -2 }, { 26, 10, -2 }, { -67, 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 { 890422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 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, 51, 74, 20, 27, 4, 86, 42, 22, 68, 13, 44, 7, 46, 81, 66, 17, 65, 50, 25, 34, 40, 35, 38, 53, 83, 18, 14, 71, 36, 43, 63, 84, 57, 82, 2, 87, 52, 77, 79, 67, 64, 33, 72, 54, 23, 85, 8, 10, 41, 70, 60, 37, 39, 48, 45, 55, 19, 59, 76, 24, 75, 47, 69, 73, 5, 26, 49, 9, 58, 6, 80, 29, 30, 15, 32, 56, 78, 3, 61, 88, 12, 16, 62, 11, 31, 28, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.49", "11 0.14", "15 -0.14", "18 -0.15", "19 -0.15", "2 -0.68", "21 -0.15", "22 -0.15", "23 -0.01", "3 -0.65", "4 -0.65", "48 0.15", "49 0.15", "53 0.15", "54 0.15", "55 0.5" } }, { 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 { 11, 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 { "8", "1 13 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 15 18 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }