PC-Compounds ::= { { id { id cid 60187253 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 10, 19, 16, 23, 73, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 42, 13, 43, 44, 45, 23, 24, 46, 47, 48, 49, 50, 51, 16, 17, 18, 20, 21, 26, 22, 52, 53, 22, 27, 28, 29, 54, 55, 56, 57, 58, 59, 60, 61, 32, 62, 34, 63, 33, 64, 35, 65, 66, 67, 68, 33, 69, 70, 35, 71, 72, 37, 38, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, order { single, single, double, single, single, single, single, 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, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 9, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 23, bottom 24, below 46, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -605, 10, -4 }, { 11303, 10, -4 }, { -22627, 10, -4 }, { -42668, 10, -4 }, { -28492, 10, -4 }, { 10527, 10, -4 }, { 38432, 10, -4 }, { -24281, 10, -4 }, { 1201, 10, -4 }, { 67, 10, -4 }, { 13313, 10, -4 }, { 878, 10, -4 }, { -12385, 10, -4 }, { 2532, 10, -4 }, { 2628, 10, -3 }, { 15658, 10, -4 }, { 26881, 10, -4 }, { 39606, 10, -4 }, { 3569, 10, -4 }, { 15944, 10, -4 }, { 46597, 10, -4 }, { 4835, 10, -4 }, { -1163, 10, -3 }, { 7292, 10, -4 }, { 42707, 10, -4 }, { 45857, 10, -4 }, { 16634, 10, -4 }, { 59559, 10, -4 }, { -5523, 10, -4 }, { -29274, 10, -4 }, { -31495, 10, -4 }, { 58812, 10, -4 }, { 65542, 10, -4 }, { 6295, 10, -4 }, { -4789, 10, -4 }, { -50223, 10, -4 }, { -473, 10, -2 }, { -60682, 10, -4 }, { -54835, 10, -4 }, { -68218, 10, -4 }, { -65295, 10, -4 }, { -7661, 10, -4 }, { 9031, 10, -4 }, { 21607, 10, -4 }, { 1656, 10, -3 }, { -1874, 10, -4 }, { -1291, 10, -3 }, { -12187, 10, -4 }, { -5135, 10, -4 }, { 2148, 10, -4 }, { 12193, 10, -4 }, { 13209, 10, -4 }, { -3618, 10, -4 }, { -14288, 10, -4 }, { -10588, 10, -4 }, { 959, 10, -3 }, { 581, 10, -4 }, { 16624, 10, -4 }, { 42572, 10, -4 }, { 36245, 10, -4 }, { 5286, 10, -3 }, { 40738, 10, -4 }, { 25176, 10, -4 }, { 64866, 10, -4 }, { -1423, 10, -3 }, { -24681, 10, -4 }, { -40018, 10, -4 }, { -28008, 10, -4 }, { 6366, 10, -3 }, { 75599, 10, -4 }, { 6875, 10, -4 }, { -12862, 10, -4 }, { -30422, 10, -4 }, { -3916, 10, -3 }, { -63008, 10, -4 }, { -52555, 10, -4 }, { -76362, 10, -4 }, { -71161, 10, -4 } }, y { { 2859, 10, -4 }, { 2572, 10, -4 }, { 27262, 10, -4 }, { 8231, 10, -4 }, { -7985, 10, -4 }, { 20559, 10, -4 }, { 7948, 10, -4 }, { 14771, 10, -4 }, { 27038, 10, -4 }, { 13819, 10, -4 }, { 26886, 10, -4 }, { 27425, 10, -4 }, { 13568, 10, -4 }, { 39192, 10, -4 }, { 2032, 10, -4 }, { 82, 10, -2 }, { -10797, 10, -4 }, { -12447, 10, -4 }, { -9566, 10, -4 }, { -20325, 10, -4 }, { -518, 10, -4 }, { -19806, 10, -4 }, { 18869, 10, -4 }, { 30819, 10, -4 }, { 20839, 10, -4 }, { -22951, 10, -4 }, { -30203, 10, -4 }, { 1468, 10, -4 }, { -2913, 10, -3 }, { 28353, 10, -4 }, { 3878, 10, -4 }, { -21111, 10, -4 }, { -9075, 10, -4 }, { -39429, 10, -4 }, { -38868, 10, -4 }, { -2097, 10, -4 }, { -6654, 10, -4 }, { -7839, 10, -4 }, { -16954, 10, -4 }, { -18138, 10, -4 }, { -22696, 10, -4 }, { 2838, 10, -3 }, { 12808, 10, -4 }, { 22045, 10, -4 }, { 37112, 10, -4 }, { 36946, 10, -4 }, { 3968, 10, -4 }, { 21219, 10, -4 }, { 39917, 10, -4 }, { 48461, 10, -4 }, { 38977, 10, -4 }, { -8468, 10, -4 }, { -12981, 10, -4 }, { 13566, 10, -4 }, { 11495, 10, -4 }, { 22081, 10, -4 }, { 37171, 10, -4 }, { 36374, 10, -4 }, { 28039, 10, -4 }, { 24109, 10, -4 }, { 19837, 10, -4 }, { -32396, 10, -4 }, { -30742, 10, -4 }, { 10817, 10, -4 }, { -29001, 10, -4 }, { 35732, 10, -4 }, { 28598, 10, -4 }, { 30932, 10, -4 }, { -29174, 10, -4 }, { -7849, 10, -4 }, { -47022, 10, -4 }, { -46037, 10, -4 }, { 21523, 10, -4 }, { -2221, 10, -4 }, { -4327, 10, -4 }, { -20504, 10, -4 }, { -22609, 10, -4 }, { -30716, 10, -4 } }, z { { -10153, 10, -4 }, { 25998, 10, -4 }, { 25279, 10, -4 }, { -7784, 10, -4 }, { -16274, 10, -4 }, { 11489, 10, -4 }, { 5571, 10, -4 }, { -20427, 10, -4 }, { -11278, 10, -4 }, { -19372, 10, -4 }, { -1566, 10, -4 }, { 20042, 10, -4 }, { -28272, 10, -4 }, { -20561, 10, -4 }, { 82, 10, -2 }, { 15928, 10, -4 }, { 2928, 10, -4 }, { -3339, 10, -4 }, { -1578, 10, -3 }, { 3906, 10, -4 }, { -1548, 10, -4 }, { -4763, 10, -4 }, { 2194, 10, -3 }, { 33435, 10, -4 }, { 10692, 10, -4 }, { -1038, 10, -3 }, { 13852, 10, -4 }, { -6433, 10, -4 }, { -3004, 10, -4 }, { -17901, 10, -4 }, { -14974, 10, -4 }, { -15343, 10, -4 }, { -13387, 10, -4 }, { 15354, 10, -4 }, { 6963, 10, -4 }, { -2138, 10, -4 }, { 10718, 10, -4 }, { -9362, 10, -4 }, { 16349, 10, -4 }, { -3731, 10, -4 }, { 9125, 10, -4 }, { -5122, 10, -4 }, { -25631, 10, -4 }, { -672, 10, -3 }, { 729, 10, -4 }, { 15332, 10, -4 }, { -3352, 10, -3 }, { -36086, 10, -4 }, { -28248, 10, -4 }, { -14727, 10, -4 }, { -25741, 10, -4 }, { -2089, 10, -3 }, { -23295, 10, -4 }, { 12737, 10, -4 }, { 29952, 10, -4 }, { 39591, 10, -4 }, { 39328, 10, -4 }, { 31972, 10, -4 }, { 2479, 10, -4 }, { 18848, 10, -4 }, { 14636, 10, -4 }, { -11993, 10, -4 }, { 20567, 10, -4 }, { -4981, 10, -4 }, { -9503, 10, -4 }, { -24445, 10, -4 }, { -20051, 10, -4 }, { -7359, 10, -4 }, { -20781, 10, -4 }, { -17326, 10, -4 }, { 23097, 10, -4 }, { 814, 10, -3 }, { 26207, 10, -4 }, { 16389, 10, -4 }, { -19378, 10, -4 }, { 26357, 10, -4 }, { -9356, 10, -4 }, { 13508, 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 "0396627500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1330686, 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 { 50838, 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 { "10076449 9 18411710885377108582", "10190108 129 18266478528376958169", "11578080 2 17699843222954945336", "12107698 1 17346885567917719979", "12156800 1 17484843400024684692", "12166972 35 18340212981053552347", "12788726 201 17125340347998838209", "131258 38 17986096629306942003", "13383661 66 18270413697715498166", "13782708 43 18336542737820059718", "14068700 675 18341902895912783409", "14279260 333 17988081068208467334", "14955137 171 18260269680672519741", "15238133 3 11743829296815758000", "15721738 202 18336267924311114941", "23559900 14 18186514437277784199", "3737641 26 18264768766310906447", "437795 51 18342738567762785108", "469060 322 18042701515229446340", "50150288 127 17199676160346640577", "6823239 73 17894901971522089573", "86090 222 18335128839076038147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79947, 10, -2 }, { 1296, 10, -2 }, { 477, 10, -2 }, { 274, 10, -2 }, { 779, 10, -2 }, { 4, 10, -2 }, { 97, 10, -2 }, { 877, 10, -2 }, { -305, 10, -2 }, { 4, 10, -2 }, { 106, 10, -2 }, { 58, 10, -2 }, { -241, 10, -2 }, { 205, 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 { 1731136, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4363, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 29, 12, 35, 26, 36, 57, 49, 31, 44, 53, 25, 22, 16, 47, 51, 42, 13, 50, 41, 17, 33, 56, 37, 18, 4, 54, 45, 2, 23, 40, 19, 38, 14, 30, 7, 24, 10, 28, 52, 8, 15, 9, 11, 46, 48, 32, 55, 43, 6, 5, 21, 27, 39, 20, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "19 0.42", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.14", "23 0.28", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.3", "31 0.78", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "5 -0.57", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 7 cation", "5 7 15 17 18 21 rings", "6 18 21 26 28 32 33 rings", "6 20 22 27 29 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }