PC-Compounds ::= { { id { id cid 42890 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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, 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, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 17, 17, 21, 12, 48, 20, 57, 22, 58, 24, 59, 23, 29, 30, 18, 52, 53, 13, 15, 37, 13, 14, 23, 38, 39, 16, 40, 41, 16, 22, 24, 19, 42, 19, 20, 43, 44, 45, 21, 46, 27, 47, 25, 28, 26, 26, 29, 30, 49, 50, 51, 54, 55, 56, 31, 32, 32, 33, 34, 35, 60, 36, 61, 36, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 19, bottom 2, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 19, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 18, bottom 21, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 27, bottom 20, below 47, 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, 63 }, conformers { { x { { 21882, 10, -4 }, { 45233, 10, -4 }, { 25418, 10, -4 }, { 61404, 10, -4 }, { -48, 10, -3 }, { -23927, 10, -4 }, { 7211, 10, -4 }, { -23128, 10, -4 }, { -45997, 10, -4 }, { 3903, 10, -3 }, { 16475, 10, -4 }, { 17548, 10, -4 }, { 24337, 10, -4 }, { 3463, 10, -4 }, { 1621, 10, -4 }, { -4489, 10, -4 }, { 32687, 10, -4 }, { 37715, 10, -4 }, { 33106, 10, -4 }, { 5094, 10, -3 }, { 49473, 10, -4 }, { -6402, 10, -4 }, { 17598, 10, -4 }, { -18353, 10, -4 }, { -20225, 10, -4 }, { -26193, 10, -4 }, { 62569, 10, -4 }, { 30977, 10, -4 }, { -28369, 10, -4 }, { -40757, 10, -4 }, { -42934, 10, -4 }, { -48911, 10, -4 }, { -50769, 10, -4 }, { -62725, 10, -4 }, { -64531, 10, -4 }, { -70497, 10, -4 }, { 1737, 10, -3 }, { 3467, 10, -3 }, { 25437, 10, -4 }, { 4243, 10, -4 }, { -1989, 10, -4 }, { 31182, 10, -4 }, { 30123, 10, -4 }, { 23245, 10, -4 }, { 40109, 10, -4 }, { 5384, 10, -3 }, { 42003, 10, -4 }, { 20442, 10, -4 }, { 60991, 10, -4 }, { 70145, 10, -4 }, { 66525, 10, -4 }, { 30061, 10, -4 }, { 4549, 10, -3 }, { 34263, 10, -4 }, { 38444, 10, -4 }, { 30022, 10, -4 }, { 62872, 10, -4 }, { 7668, 10, -4 }, { -32883, 10, -4 }, { -46358, 10, -4 }, { -67615, 10, -4 }, { -70605, 10, -4 }, { -81214, 10, -4 } }, y { { 6054, 10, -4 }, { 4846, 10, -4 }, { -4088, 10, -3 }, { 28472, 10, -4 }, { 15131, 10, -4 }, { -29941, 10, -4 }, { -39005, 10, -4 }, { 2584, 10, -3 }, { -17865, 10, -4 }, { 45908, 10, -4 }, { -6442, 10, -4 }, { -31168, 10, -4 }, { -17606, 10, -4 }, { -30861, 10, -4 }, { -6918, 10, -4 }, { -18524, 10, -4 }, { 10127, 10, -4 }, { 31398, 10, -4 }, { 25399, 10, -4 }, { 24978, 10, -4 }, { 9691, 10, -4 }, { 4192, 10, -4 }, { -35879, 10, -4 }, { -18632, 10, -4 }, { 3956, 10, -4 }, { -7442, 10, -4 }, { 265, 10, -3 }, { -36561, 10, -4 }, { 15823, 10, -4 }, { -7845, 10, -4 }, { 15438, 10, -4 }, { 4016, 10, -4 }, { 26617, 10, -4 }, { 3771, 10, -4 }, { 2633, 10, -3 }, { 14931, 10, -4 }, { -7692, 10, -4 }, { -17923, 10, -4 }, { -15264, 10, -4 }, { -31261, 10, -4 }, { -39928, 10, -4 }, { 6605, 10, -4 }, { 29339, 10, -4 }, { 29378, 10, -4 }, { 2832, 10, -3 }, { 28551, 10, -4 }, { 6787, 10, -4 }, { -49237, 10, -4 }, { -8181, 10, -4 }, { 4303, 10, -4 }, { 6028, 10, -4 }, { 49919, 10, -4 }, { 4822, 10, -3 }, { -26538, 10, -4 }, { -41332, 10, -4 }, { -42593, 10, -4 }, { 38047, 10, -4 }, { 12498, 10, -4 }, { -28201, 10, -4 }, { 35625, 10, -4 }, { -4995, 10, -4 }, { 35006, 10, -4 }, { 14735, 10, -4 } }, z { { 671, 10, -4 }, { -3327, 10, -4 }, { 8723, 10, -4 }, { 215, 10, -4 }, { -9634, 10, -4 }, { 11899, 10, -4 }, { -18197, 10, -4 }, { -9773, 10, -4 }, { 10752, 10, -4 }, { 3694, 10, -4 }, { -3599, 10, -4 }, { 1875, 10, -4 }, { 3306, 10, -4 }, { 7848, 10, -4 }, { -778, 10, -4 }, { 4303, 10, -4 }, { -7675, 10, -4 }, { 4871, 10, -4 }, { -8463, 10, -4 }, { 9291, 10, -4 }, { 9484, 10, -4 }, { -3942, 10, -4 }, { -12397, 10, -4 }, { 6599, 10, -4 }, { -1722, 10, -4 }, { 3593, 10, -4 }, { 1287, 10, -3 }, { -19251, 10, -4 }, { -5063, 10, -4 }, { 6044, 10, -4 }, { -2631, 10, -4 }, { 2734, 10, -4 }, { -5736, 10, -4 }, { 4995, 10, -4 }, { -3466, 10, -4 }, { 1887, 10, -4 }, { -14481, 10, -4 }, { -324, 10, -4 }, { 14002, 10, -4 }, { 18804, 10, -4 }, { 4917, 10, -4 }, { -1795, 10, -3 }, { 12519, 10, -4 }, { -11114, 10, -4 }, { -16398, 10, -4 }, { 19246, 10, -4 }, { 16978, 10, -4 }, { 8903, 10, -4 }, { 13373, 10, -4 }, { 5134, 10, -4 }, { 22495, 10, -4 }, { 964, 10, -4 }, { -3843, 10, -4 }, { -22091, 10, -4 }, { -12867, 10, -4 }, { -28332, 10, -4 }, { 1015, 10, -4 }, { -14179, 10, -4 }, { 15148, 10, -4 }, { -9919, 10, -4 }, { 9158, 10, -4 }, { -5877, 10, -4 }, { 3642, 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 "0000A78A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1065714, 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 { 91456, 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 { "10 15 18113341929406293273", "10050765 1 18409448068856764355", "10190206 1 18055618758078696158", "10411042 1 17689714160810392994", 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10, -2 }, { 241, 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 { 1518045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 9, 17, 5, 16, 6, 8, 20, 1, 4, 11, 14, 10, 18, 19, 13, 12, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 -0.99", "11 0.42", "12 0.34", "14 0.14", "15 -0.14", "16 -0.14", "17 0.56", "18 0.27", "2 -0.56", "20 0.28", "21 0.28", "22 0.08", "23 0.45", "24 0.08", "25 0.09", "26 0.09", "28 0.06", "29 0.4", "3 -0.68", "30 0.4", "31 0.09", "32 0.09", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.68", "48 0.4", "5 -0.53", "52 0.36", "53 0.36", "57 0.4", "58 0.45", "59 0.45", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 5, 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 { "18", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 11 12 13 14 15 16 rings", "6 15 16 22 24 25 26 rings", "6 2 17 18 19 20 21 rings", "6 25 26 29 30 31 32 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 54 } } }