PC-Compounds ::= { { id { id cid 3038513 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 14, 18, 19, 20, 20, 24, 15, 47, 16, 48, 18, 25, 17, 49, 21, 50, 22, 51, 23, 52, 28, 32, 31, 33, 31, 15, 19, 34, 16, 35, 17, 36, 18, 37, 38, 39, 40, 21, 41, 22, 42, 23, 43, 24, 44, 45, 46, 26, 27, 29, 31, 28, 53, 30, 30, 54, 55, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 19, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 17, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 18, bottom 16, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 6, bottom 17, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 21, bottom 3, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 20, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 9, top 23, bottom 21, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 10, top 22, bottom 24, below 44, 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 }, conformers { { x { { 10901, 10, -4 }, { -16261, 10, -4 }, { -38286, 10, -4 }, { 5105, 10, -4 }, { 32922, 10, -4 }, { 30187, 10, -4 }, { 45331, 10, -4 }, { -26052, 10, -4 }, { -52168, 10, -4 }, { -70603, 10, -4 }, { 13961, 10, -4 }, { 10976, 10, -4 }, { 30409, 10, -4 }, { 4141, 10, -4 }, { 11467, 10, -4 }, { 26106, 10, -4 }, { 32711, 10, -4 }, { 241, 10, -2 }, { -10168, 10, -4 }, { -29734, 10, -4 }, { -33771, 10, -4 }, { -48568, 10, -4 }, { -57265, 10, -4 }, { -51869, 10, -4 }, { 23885, 10, -4 }, { 19264, 10, -4 }, { 22102, 10, -4 }, { 15699, 10, -4 }, { 1286, 10, -3 }, { 11078, 10, -4 }, { 21018, 10, -4 }, { 18929, 10, -4 }, { 11596, 10, -4 }, { 3732, 10, -4 }, { 10918, 10, -4 }, { 27, 10, -1 }, { 34726, 10, -4 }, { 23714, 10, -4 }, { -10061, 10, -4 }, { -15867, 10, -4 }, { -30311, 10, -4 }, { -31484, 10, -4 }, { -50391, 10, -4 }, { -57566, 10, -4 }, { -57688, 10, -4 }, { -52803, 10, -4 }, { 5415, 10, -4 }, { 32454, 10, -4 }, { 43762, 10, -4 }, { -27704, 10, -4 }, { -50848, 10, -4 }, { -75816, 10, -4 }, { 26099, 10, -4 }, { 9263, 10, -4 }, { 6107, 10, -4 }, { 16623, 10, -4 }, { 13843, 10, -4 }, { 29824, 10, -4 }, { 2965, 10, -4 }, { 20738, 10, -4 }, { 11141, 10, -4 } }, y { { -11279, 10, -4 }, { -10576, 10, -4 }, { -17541, 10, -4 }, { -47092, 10, -4 }, { -45837, 10, -4 }, { 1842, 10, -4 }, { -21079, 10, -4 }, { 13178, 10, -4 }, { 20672, 10, -4 }, { -2303, 10, -4 }, { 32099, 10, -4 }, { 24049, 10, -4 }, { 12129, 10, -4 }, { -22999, 10, -4 }, { -3551, 10, -3 }, { -353, 10, -2 }, { -21936, 10, -4 }, { -10162, 10, -4 }, { -22409, 10, -4 }, { -9341, 10, -4 }, { 5361, 10, -4 }, { 7412, 10, -4 }, { -2653, 10, -4 }, { -16777, 10, -4 }, { 13567, 10, -4 }, { 22126, 10, -4 }, { 16916, 10, -4 }, { 28826, 10, -4 }, { 34035, 10, -4 }, { 37384, 10, -4 }, { 18818, 10, -4 }, { 22897, 10, -4 }, { 21483, 10, -4 }, { -22716, 10, -4 }, { -36223, 10, -4 }, { -37515, 10, -4 }, { -21259, 10, -4 }, { -9987, 10, -4 }, { -22121, 10, -4 }, { -31159, 10, -4 }, { -12461, 10, -4 }, { 9094, 10, -4 }, { 679, 10, -3 }, { -7, 10, -4 }, { -23798, 10, -4 }, { -20202, 10, -4 }, { -46486, 10, -4 }, { -44057, 10, -4 }, { -21655, 10, -4 }, { 9838, 10, -4 }, { 21468, 10, -4 }, { -8711, 10, -4 }, { 10099, 10, -4 }, { 40983, 10, -4 }, { 46687, 10, -4 }, { 27055, 10, -4 }, { 13217, 10, -4 }, { 21926, 10, -4 }, { 26258, 10, -4 }, { 25767, 10, -4 }, { 10717, 10, -4 } }, z { { 1206, 10, -4 }, { -2961, 10, -4 }, { -6372, 10, -4 }, { -3815, 10, -4 }, { 3947, 10, -4 }, { 685, 10, -4 }, { -6109, 10, -4 }, { 9448, 10, -4 }, { -33, 10, -3 }, { 992, 10, -4 }, { -32412, 10, -4 }, { 2927, 10, -3 }, { 26085, 10, -4 }, { -3382, 10, -4 }, { 1524, 10, -4 }, { -2877, 10, -4 }, { 506, 10, -4 }, { -4066, 10, -4 }, { 1871, 10, -4 }, { 157, 10, -3 }, { 333, 10, -4 }, { 3567, 10, -4 }, { -3957, 10, -4 }, { -219, 10, -3 }, { -2469, 10, -4 }, { 7529, 10, -4 }, { -1589, 10, -3 }, { -19315, 10, -4 }, { 4105, 10, -4 }, { -9318, 10, -4 }, { 21602, 10, -4 }, { -42118, 10, -4 }, { 43341, 10, -4 }, { -14357, 10, -4 }, { 12456, 10, -4 }, { -13577, 10, -4 }, { 11263, 10, -4 }, { -15035, 10, -4 }, { 12836, 10, -4 }, { -1441, 10, -4 }, { 12093, 10, -4 }, { -9723, 10, -4 }, { 1436, 10, -3 }, { -14598, 10, -4 }, { -8262, 10, -4 }, { 8195, 10, -4 }, { -13516, 10, -4 }, { 13495, 10, -4 }, { -15688, 10, -4 }, { 1843, 10, -3 }, { -9931, 10, -4 }, { -4141, 10, -4 }, { -2331, 10, -3 }, { 11649, 10, -4 }, { -11929, 10, -4 }, { -51982, 10, -4 }, { -41473, 10, -4 }, { -41538, 10, -4 }, { 48055, 10, -4 }, { 47555, 10, -4 }, { 45231, 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 "002E5D3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148192, 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 { 106713, 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 { "10483366 6 18188511150299088500", "10688039 33 17753617840866624878", "11582403 64 16411803863612804952", "12156800 1 16959260199255018000", "12166972 35 18340773637367992955", "13965767 371 17754716549198561388", "150020 26 18410857625271707439", "151778 21 18117294733552476717", "15210252 30 18042141898581954422", "15297060 5 18051148178513512601", "17921350 177 17241302759899079493", "18336668 15 18268434542314350016", "21133410 127 17969215806423577581", "21133410 221 15544021045953118337", "21641784 216 17682707033583753766", "21860390 5 18341058432096370591", "23559900 14 18408884045097994547", "376196 1 16195912569001964328", "4409770 3 17036969231251412399", "469060 322 16889802941542403560", "513532 50 17203055178448392204", "550186 7 16398883652873530996", "550186 83 17242162457796537277", "57527358 35 15766933658630062612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60282, 10, -2 }, { 979, 10, -2 }, { 594, 10, -2 }, { 296, 10, -2 }, { 2331, 10, -2 }, { 445, 10, -2 }, { 75, 10, -2 }, { 102, 10, -2 }, { -59, 10, -2 }, { -634, 10, -2 }, { -112, 10, -2 }, { -39, 10, -1 }, { -486, 10, -2 }, { -6, 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 { 1264556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 336, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 165, 127, 96, 124, 149, 31, 140, 158, 120, 153, 82, 68, 166, 12, 112, 76, 107, 118, 64, 43, 135, 62, 16, 52, 42, 160, 144, 111, 110, 50, 143, 167, 163, 5, 73, 123, 41, 164, 20, 34, 113, 119, 139, 150, 84, 39, 128, 27, 152, 51, 146, 137, 57, 66, 141, 101, 29, 18, 157, 2, 60, 91, 162, 55, 125, 30, 77, 161, 81, 97, 59, 25, 26, 147, 103, 54, 105, 72, 142, 61, 109, 4, 75, 155, 36, 106, 11, 121, 115, 80, 89, 136, 102, 156, 151, 98, 154, 23, 95, 35, 71, 47, 86, 24, 56, 44, 108, 133, 100, 7, 132, 40, 78, 130, 19, 3, 48, 93, 74, 6, 28, 122, 70, 145, 92, 94, 32, 53, 104, 159, 114, 79, 13, 22, 87, 63, 148, 45, 83, 9, 46, 67, 49, 65, 99, 21, 10, 17, 85, 33, 134, 138, 116, 58, 131, 38, 15, 14, 117, 88, 90, 126, 129, 37, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.68", "11 -0.36", "12 -0.43", "13 -0.57", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.56", "19 0.28", "2 -0.56", "20 0.56", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.08", "26 0.09", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.56", "30 -0.15", "31 0.63", "32 0.28", "33 0.28", "4 -0.68", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "50 0.4", "51 0.4", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 104, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 13 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 14 15 16 17 18 rings", "6 25 26 27 28 29 30 rings", "6 3 20 21 22 23 24 rings" } } }, count { heavy-atom 33, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }