PC-Compounds ::= { { id { id cid 93321 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 11, 11, 13, 7, 46, 8, 47, 9, 48, 12, 55, 8, 9, 25, 10, 26, 11, 27, 12, 28, 29, 30, 31, 14, 32, 33, 15, 34, 35, 16, 36, 37, 17, 38, 39, 18, 40, 41, 19, 42, 43, 20, 44, 45, 21, 49, 50, 22, 51, 52, 23, 53, 54, 24, 56, 57, 58, 59, 60 }, 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, 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, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 7, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 29, 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 }, conformers { { x { { -43099, 10, -4 }, { -27073, 10, -4 }, { -73819, 10, -4 }, { -78946, 10, -4 }, { -46769, 10, -4 }, { -46442, 10, -4 }, { -64057, 10, -4 }, { -66895, 10, -4 }, { -50076, 10, -4 }, { -55401, 10, -4 }, { -39536, 10, -4 }, { -57459, 10, -4 }, { -16099, 10, -4 }, { -3009, 10, -4 }, { 9212, 10, -4 }, { 22225, 10, -4 }, { 34777, 10, -4 }, { 47769, 10, -4 }, { 60325, 10, -4 }, { 73721, 10, -4 }, { 85851, 10, -4 }, { 99184, 10, -4 }, { 111308, 10, -4 }, { 124306, 10, -4 }, { -6536, 10, -3 }, { -68437, 10, -4 }, { -49832, 10, -4 }, { -54431, 10, -4 }, { -38587, 10, -4 }, { -66631, 10, -4 }, { -57819, 10, -4 }, { -16178, 10, -4 }, { -16978, 10, -4 }, { -2433, 10, -4 }, { -3063, 10, -4 }, { 9155, 10, -4 }, { 8682, 10, -4 }, { 22746, 10, -4 }, { 22119, 10, -4 }, { 34987, 10, -4 }, { 34202, 10, -4 }, { 48398, 10, -4 }, { 47554, 10, -4 }, { 60142, 10, -4 }, { 59834, 10, -4 }, { -72799, 10, -4 }, { -77635, 10, -4 }, { -46926, 10, -4 }, { 7449, 10, -3 }, { 7386, 10, -3 }, { 8478, 10, -3 }, { 86006, 10, -4 }, { 98932, 10, -4 }, { 100307, 10, -4 }, { -47938, 10, -4 }, { 110558, 10, -4 }, { 111457, 10, -4 }, { 125486, 10, -4 }, { 132851, 10, -4 }, { 12459, 10, -3 } }, y { { 8234, 10, -4 }, { -8721, 10, -4 }, { -19023, 10, -4 }, { 8392, 10, -4 }, { -27162, 10, -4 }, { 35242, 10, -4 }, { -10494, 10, -4 }, { 3838, 10, -4 }, { -14968, 10, -4 }, { 13145, 10, -4 }, { -4515, 10, -4 }, { 27261, 10, -4 }, { -2416, 10, -4 }, { -7124, 10, -4 }, { -777, 10, -4 }, { -5867, 10, -4 }, { 38, 10, -3 }, { -4533, 10, -4 }, { 1805, 10, -4 }, { -3348, 10, -4 }, { 378, 10, -3 }, { -765, 10, -4 }, { 6523, 10, -4 }, { 1114, 10, -4 }, { -11517, 10, -4 }, { 4055, 10, -4 }, { -17064, 10, -4 }, { 13806, 10, -4 }, { -3868, 10, -4 }, { 31763, 10, -4 }, { 27233, 10, -4 }, { -4954, 10, -4 }, { 8464, 10, -4 }, { -1806, 10, -3 }, { -4795, 10, -4 }, { -3094, 10, -4 }, { 10133, 10, -4 }, { -16772, 10, -4 }, { -3753, 10, -4 }, { -1845, 10, -4 }, { 11293, 10, -4 }, { -15432, 10, -4 }, { -2411, 10, -4 }, { 245, 10, -4 }, { 12658, 10, -4 }, { -18466, 10, -4 }, { 8368, 10, -4 }, { -25515, 10, -4 }, { -14114, 10, -4 }, { -2085, 10, -4 }, { 14593, 10, -4 }, { 2091, 10, -4 }, { 765, 10, -4 }, { -11556, 10, -4 }, { 4416, 10, -3 }, { 17248, 10, -4 }, { 5368, 10, -4 }, { -9528, 10, -4 }, { 6467, 10, -4 }, { 2355, 10, -4 } }, z { { 3403, 10, -4 }, { 3652, 10, -4 }, { 3492, 10, -4 }, { -4102, 10, -4 }, { -4882, 10, -4 }, { -473, 10, -4 }, { -2507, 10, -4 }, { 1992, 10, -4 }, { 1761, 10, -4 }, { -195, 10, -3 }, { -1888, 10, -4 }, { 3454, 10, -4 }, { -2795, 10, -4 }, { 3427, 10, -4 }, { -3295, 10, -4 }, { 2959, 10, -4 }, { -3216, 10, -4 }, { 321, 10, -3 }, { -2876, 10, -4 }, { 2506, 10, -4 }, { -3526, 10, -4 }, { 2503, 10, -4 }, { -3307, 10, -4 }, { 2458, 10, -4 }, { -13345, 10, -4 }, { 1285, 10, -3 }, { 12521, 10, -4 }, { -12872, 10, -4 }, { -1282, 10, -3 }, { -458, 10, -4 }, { 14399, 10, -4 }, { -13463, 10, -4 }, { -1778, 10, -4 }, { 2744, 10, -4 }, { 14148, 10, -4 }, { -14012, 10, -4 }, { -2323, 10, -4 }, { 1878, 10, -4 }, { 13725, 10, -4 }, { -13955, 10, -4 }, { -2253, 10, -4 }, { 2144, 10, -4 }, { 13969, 10, -4 }, { -13739, 10, -4 }, { -1316, 10, -4 }, { 13147, 10, -4 }, { -13738, 10, -4 }, { -14464, 10, -4 }, { 559, 10, -4 }, { 13401, 10, -4 }, { -2022, 10, -4 }, { -14363, 10, -4 }, { 13365, 10, -4 }, { 861, 10, -4 }, { 3103, 10, -4 }, { -118, 10, -3 }, { -14206, 10, -4 }, { 177, 10, -4 }, { -1799, 10, -4 }, { 1333, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00016C8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 317654, 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 { 60958, 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 { "100830 39 18411136901157259841", "10299344 5 18113616785880208794", "10411042 1 18051130591662198231", "11315181 36 18260266348521591977", "12082328 90 18411699872484907958", "12089408 11 18186519913640713034", "12091667 2 18408605872750473155", "13885169 127 18410856551403412790", "14251764 18 17967249797732178874", "14251764 46 17894911846152848626", "14428016 248 17967257512284824572", "15061470 23 18335417977260880604", "15328684 2 17896587411136539424", "15510794 2 18202005409478680150", "21315763 28 18409167731444363668", "21362267 313 18337104555330917090", "21792961 116 17418096495031384194", "232437 2 18335138701312583242", "249057 3 16271923848994261334", "33684 2 18334012805579206690", "5758199 1 17821728330200557082", "57676310 188 17675918807454888898", "59567204 34 18412263896238733985", "67123 10 18409730678004852206", "8209 1 18408323298800035814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 4116, 10, -2 }, { 207, 10, -2 }, { 68, 10, -2 }, { 1181, 10, -1 }, { 131, 10, -2 }, { 0, 10, 0 }, { 603, 10, -2 }, { 17, 10, -2 }, { -746, 10, -2 }, { 3, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { -43, 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 { 87409, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2796, 10, -1 } } } } }, 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, 121, 4, 145, 27, 133, 57, 77, 148, 125, 89, 117, 144, 85, 131, 45, 58, 114, 153, 92, 139, 50, 130, 62, 134, 42, 147, 12, 151, 102, 99, 61, 60, 122, 107, 69, 76, 56, 84, 129, 105, 79, 8, 14, 34, 94, 106, 11, 132, 138, 64, 137, 15, 47, 155, 127, 33, 5, 63, 104, 135, 66, 23, 119, 81, 143, 118, 113, 26, 41, 71, 141, 16, 100, 59, 123, 67, 68, 101, 55, 96, 39, 72, 35, 150, 149, 13, 124, 116, 83, 108, 19, 29, 136, 43, 140, 48, 32, 51, 120, 36, 87, 28, 6, 49, 22, 142, 10, 154, 21, 54, 115, 90, 20, 146, 53, 46, 2, 9, 98, 126, 88, 25, 86, 82, 111, 78, 112, 73, 109, 37, 17, 91, 103, 38, 70, 128, 152, 44, 24, 40, 3, 95, 74, 18, 75, 31, 65, 7, 93, 97, 52, 110, 30, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.56", "10 0.28", "11 0.56", "12 0.28", "13 0.28", "2 -0.56", "3 -0.68", "4 -0.68", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "55 0.4", "6 -0.68", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 142, 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 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "6 1 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }