PC-Compounds ::= { { id { id cid 443210 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 14, 15, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 36, 36, 36 }, aid2 { 6, 12, 13, 16, 10, 12, 15, 17, 22, 24, 28, 29, 21, 51, 29, 25, 52, 26, 53, 27, 55, 30, 31, 57, 61, 33, 62, 35, 24, 32, 33, 33, 35, 56, 22, 23, 37, 30, 38, 24, 39, 40, 41, 26, 27, 42, 28, 43, 29, 44, 31, 45, 46, 47, 48, 49, 50, 34, 54, 35, 36, 58, 59, 60 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 5, top 23, bottom 22, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 30, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 19, bottom 23, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 26, bottom 27, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 25, bottom 28, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 29, bottom 25, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 26, bottom 31, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 27, bottom 6, below 46, parity counterclockwise, 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 }, conformers { { x { { -23963, 10, -4 }, { -1944, 10, -4 }, { 33341, 10, -4 }, { -14902, 10, -4 }, { 39749, 10, -4 }, { -26817, 10, -4 }, { -53008, 10, -4 }, { -33931, 10, -4 }, { -48914, 10, -4 }, { 12251, 10, -4 }, { -3713, 10, -4 }, { -9048, 10, -4 }, { -33357, 10, -4 }, { 47606, 10, -4 }, { -10363, 10, -4 }, { -25895, 10, -4 }, { -1191, 10, -4 }, { 18135, 10, -4 }, { 31478, 10, -4 }, { 32838, 10, -4 }, { 27627, 10, -4 }, { 26613, 10, -4 }, { 28178, 10, -4 }, { 35701, 10, -4 }, { -42265, 10, -4 }, { -3046, 10, -3 }, { -38381, 10, -4 }, { -17721, 10, -4 }, { -25318, 10, -4 }, { 1223, 10, -3 }, { -5483, 10, -4 }, { 2073, 10, -3 }, { 38019, 10, -4 }, { 15798, 10, -4 }, { 22169, 10, -4 }, { 4212, 10, -4 }, { 19378, 10, -4 }, { 31817, 10, -4 }, { 33247, 10, -4 }, { 18003, 10, -4 }, { 46488, 10, -4 }, { -4602, 10, -3 }, { -28956, 10, -4 }, { -37218, 10, -4 }, { -18835, 10, -4 }, { -22229, 10, -4 }, { 6959, 10, -4 }, { 6881, 10, -4 }, { -6674, 10, -4 }, { 3524, 10, -4 }, { 39233, 10, -4 }, { -50011, 10, -4 }, { -35051, 10, -4 }, { 16085, 10, -4 }, { -46117, 10, -4 }, { 37393, 10, -4 }, { 4185, 10, -4 }, { -4203, 10, -4 }, { 772, 10, -4 }, { 7017, 10, -4 }, { -34262, 10, -4 }, { -12341, 10, -4 } }, y { { -18806, 10, -4 }, { -36742, 10, -4 }, { -14791, 10, -4 }, { 7635, 10, -4 }, { -15226, 10, -4 }, { -4092, 10, -4 }, { 21278, 10, -4 }, { 38946, 10, -4 }, { -6282, 10, -4 }, { -32587, 10, -4 }, { 29764, 10, -4 }, { -22465, 10, -4 }, { -28657, 10, -4 }, { 23894, 10, -4 }, { -42748, 10, -4 }, { -1997, 10, -3 }, { -45666, 10, -4 }, { 30965, 10, -4 }, { 7539, 10, -4 }, { 27296, 10, -4 }, { -12582, 10, -4 }, { -21663, 10, -4 }, { 1242, 10, -4 }, { -1172, 10, -4 }, { 16857, 10, -4 }, { 26398, 10, -4 }, { 2634, 10, -4 }, { 2085, 10, -3 }, { -1732, 10, -4 }, { -24172, 10, -4 }, { 29415, 10, -4 }, { 3646, 10, -4 }, { 19812, 10, -4 }, { 10834, 10, -4 }, { 23893, 10, -4 }, { 6458, 10, -4 }, { -13763, 10, -4 }, { -31198, 10, -4 }, { 8651, 10, -4 }, { 4846, 10, -4 }, { -65, 10, -4 }, { 17164, 10, -4 }, { 28096, 10, -4 }, { 2241, 10, -4 }, { 20591, 10, -4 }, { -11126, 10, -4 }, { -29242, 10, -4 }, { -14906, 10, -4 }, { 39634, 10, -4 }, { 25038, 10, -4 }, { -24342, 10, -4 }, { 20957, 10, -4 }, { 37618, 10, -4 }, { -5834, 10, -4 }, { -15247, 10, -4 }, { 36175, 10, -4 }, { 35154, 10, -4 }, { 13351, 10, -4 }, { -3563, 10, -4 }, { 6211, 10, -4 }, { -38027, 10, -4 }, { -37049, 10, -4 } }, z { { -14706, 10, -4 }, { -7015, 10, -4 }, { 4551, 10, -4 }, { 8086, 10, -4 }, { 34485, 10, -4 }, { -8724, 10, -4 }, { 1626, 10, -3 }, { 4046, 10, -4 }, { 8435, 10, -4 }, { -459, 10, -4 }, { 20517, 10, -4 }, { -9656, 10, -4 }, { -5962, 10, -4 }, { 1997, 10, -4 }, { 5423, 10, -4 }, { -29548, 10, -4 }, { -19058, 10, -4 }, { -3259, 10, -3 }, { -2183, 10, -4 }, { -15218, 10, -4 }, { 27455, 10, -4 }, { 1528, 10, -3 }, { 21377, 10, -4 }, { 8392, 10, -4 }, { 7929, 10, -4 }, { 9855, 10, -4 }, { 11916, 10, -4 }, { 334, 10, -3 }, { 5264, 10, -4 }, { 1094, 10, -3 }, { 6475, 10, -4 }, { -10073, 10, -4 }, { -4592, 10, -4 }, { -20234, 10, -4 }, { -23395, 10, -4 }, { -28608, 10, -4 }, { 34543, 10, -4 }, { 16708, 10, -4 }, { 27641, 10, -4 }, { 19435, 10, -4 }, { 10018, 10, -4 }, { -2365, 10, -4 }, { 20581, 10, -4 }, { 22823, 10, -4 }, { -7574, 10, -4 }, { 9983, 10, -4 }, { 19084, 10, -4 }, { 874, 10, -3 }, { 2754, 10, -4 }, { 213, 10, -3 }, { 37831, 10, -4 }, { 25504, 10, -4 }, { -5522, 10, -4 }, { -7895, 10, -4 }, { 10958, 10, -4 }, { -17141, 10, -4 }, { 22281, 10, -4 }, { -27406, 10, -4 }, { -25916, 10, -4 }, { -39189, 10, -4 }, { -8717, 10, -4 }, { 13153, 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 "0006C34A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464061, 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 { 111712, 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 { "10032420 55 17980483686951484476", "11513181 2 18201718436253124126", "12539773 59 18049144868196135462", "12788726 201 17761515967922645871", "13009979 54 18048287206609456610", "13965767 371 18333733498637769412", "150020 26 17695637255570683667", "15274700 34 18115018603556369421", "15297060 5 18131082523460232306", "15420108 30 18335412436257222600", "19319366 153 17825675713813488275", "20511986 3 18335701680218329253", "23559900 14 17909278983407968049", "3493558 16 16688784659707674753", "35225 105 17846206778595878684", "474144 1 18260272961974954689", "50150288 127 16459735999199915229", "5776283 40 18126879078139100022", "5951187 136 16055746530598714881", "6287921 2 18339644434267744398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64469, 10, -2 }, { 832, 10, -2 }, { 555, 10, -2 }, { 302, 10, -2 }, { 364, 10, -2 }, { 28, 10, -1 }, { -74, 10, -2 }, { -411, 10, -2 }, { 414, 10, -2 }, { 89, 10, -2 }, { -156, 10, -2 }, { -198, 10, -2 }, { -18, 10, -2 }, { -438, 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 { 1313069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3742, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 84, 103, 96, 119, 106, 12, 25, 94, 62, 9, 122, 125, 123, 5, 95, 67, 22, 115, 2, 118, 110, 124, 10, 77, 101, 105, 59, 88, 3, 75, 47, 51, 111, 49, 72, 45, 19, 120, 90, 102, 86, 126, 128, 74, 63, 60, 52, 46, 71, 55, 11, 50, 117, 112, 64, 87, 42, 38, 85, 100, 61, 92, 7, 80, 20, 27, 129, 44, 104, 99, 82, 66, 83, 32, 91, 89, 116, 31, 28, 130, 109, 108, 43, 131, 97, 18, 107, 114, 16, 36, 93, 73, 78, 127, 48, 54, 81, 65, 79, 113, 33, 69, 58, 40, 21, 121, 34, 68, 57, 4, 15, 23, 76, 8, 29, 35, 37, 39, 14, 53, 13, 6, 41, 56, 70, 30, 26, 17, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.51", "10 -0.55", "11 -0.68", "12 -0.54", "13 -0.77", "14 -0.57", "15 -0.77", "16 -0.7", "17 -0.7", "18 -0.57", "19 -0.47", "2 1.51", "20 -0.49", "21 0.28", "22 0.28", "24 0.58", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 -0.04", "33 0.69", "34 -0.12", "35 0.62", "36 0.14", "4 -0.56", "5 -0.68", "51 0.4", "52 0.4", "53 0.4", "54 0.15", "55 0.4", "56 0.37", "57 0.4", "6 -0.55", "61 0.5", "62 0.5", "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 { 112, 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 { "22", "1 11 acceptor", "1 11 donor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 20 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 3 21 22 23 24 rings", "6 19 20 32 33 34 35 rings", "6 4 25 26 27 28 29 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }