PC-Compounds ::= { { id { id cid 51900005 }, 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 }, element { s, 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, 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, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 19, 20, 23, 20, 22, 26, 21, 26, 29, 32, 28, 19, 21, 43, 25, 28, 55, 12, 13, 17, 33, 14, 34, 35, 16, 36, 37, 15, 38, 39, 16, 18, 40, 41, 42, 19, 20, 22, 44, 45, 24, 46, 47, 49, 50, 51, 26, 27, 48, 52, 53, 54, 29, 30, 31, 56, 32, 57, 58 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 10, top 27, bottom 26, below 48, 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 }, conformers { { x { { -23649, 10, -4 }, { -3661, 10, -4 }, { -16245, 10, -4 }, { 27241, 10, -4 }, { 348, 10, -4 }, { 46495, 10, -4 }, { 21798, 10, -4 }, { 32113, 10, -4 }, { -631, 10, -4 }, { 3834, 10, -3 }, { -60846, 10, -4 }, { -5565, 10, -3 }, { -5002, 10, -3 }, { -43474, 10, -4 }, { -33501, 10, -4 }, { -36724, 10, -4 }, { -73548, 10, -4 }, { -19949, 10, -4 }, { -13454, 10, -4 }, { -13458, 10, -4 }, { 5558, 10, -4 }, { 20008, 10, -4 }, { 3534, 10, -4 }, { 1379, 10, -3 }, { 47585, 10, -4 }, { 40608, 10, -4 }, { 5868, 10, -3 }, { 31272, 10, -4 }, { 22332, 10, -4 }, { 14031, 10, -4 }, { 8014, 10, -4 }, { 13063, 10, -4 }, { -63347, 10, -4 }, { -63555, 10, -4 }, { -52886, 10, -4 }, { -53008, 10, -4 }, { -49113, 10, -4 }, { -38976, 10, -4 }, { -46798, 10, -4 }, { -81416, 10, -4 }, { -77335, 10, -4 }, { -71714, 10, -4 }, { 5206, 10, -4 }, { 20378, 10, -4 }, { 24105, 10, -4 }, { 8539, 10, -4 }, { -3472, 10, -4 }, { 51875, 10, -4 }, { 19527, 10, -4 }, { 8911, 10, -4 }, { 20702, 10, -4 }, { 63914, 10, -4 }, { 66033, 10, -4 }, { 5469, 10, -3 }, { 36598, 10, -4 }, { 1247, 10, -3 }, { 881, 10, -4 }, { 11526, 10, -4 } }, y { { -19605, 10, -4 }, { -562, 10, -4 }, { 18278, 10, -4 }, { -17329, 10, -4 }, { -34042, 10, -4 }, { -27242, 10, -4 }, { 24286, 10, -4 }, { 13487, 10, -4 }, { -16471, 10, -4 }, { 5688, 10, -4 }, { -2867, 10, -4 }, { 10954, 10, -4 }, { -10545, 10, -4 }, { 9676, 10, -4 }, { -187, 10, -4 }, { -9456, 10, -4 }, { -1418, 10, -4 }, { -1609, 10, -4 }, { -11782, 10, -4 }, { 6412, 10, -4 }, { -27039, 10, -4 }, { -29194, 10, -4 }, { 6349, 10, -4 }, { -3029, 10, -4 }, { -4353, 10, -4 }, { -17548, 10, -4 }, { -6398, 10, -4 }, { 1389, 10, -3 }, { 23922, 10, -4 }, { 3346, 10, -3 }, { 40111, 10, -4 }, { 34164, 10, -4 }, { -8665, 10, -4 }, { 16501, 10, -4 }, { 16868, 10, -4 }, { -21048, 10, -4 }, { -6381, 10, -4 }, { 19592, 10, -4 }, { 6393, 10, -4 }, { 3583, 10, -4 }, { -11234, 10, -4 }, { 4465, 10, -4 }, { -11623, 10, -4 }, { -31711, 10, -4 }, { -37469, 10, -4 }, { 15079, 10, -4 }, { 965, 10, -3 }, { -894, 10, -4 }, { 1956, 10, -4 }, { -11868, 10, -4 }, { -6612, 10, -4 }, { 3007, 10, -4 }, { -13686, 10, -4 }, { -10121, 10, -4 }, { 6455, 10, -4 }, { 35402, 10, -4 }, { 48219, 10, -4 }, { 35718, 10, -4 } }, z { { 10853, 10, -4 }, { -23811, 10, -4 }, { -19739, 10, -4 }, { 4308, 10, -4 }, { 14346, 10, -4 }, { -3402, 10, -4 }, { 2005, 10, -3 }, { -12106, 10, -4 }, { -1423, 10, -4 }, { 883, 10, -3 }, { 5738, 10, -4 }, { 1211, 10, -4 }, { 13662, 10, -4 }, { -8084, 10, -4 }, { -2867, 10, -4 }, { 6858, 10, -4 }, { 14089, 10, -4 }, { -7118, 10, -4 }, { -464, 10, -4 }, { -17188, 10, -4 }, { 5718, 10, -4 }, { 1772, 10, -4 }, { -34078, 10, -4 }, { -4008, 10, -3 }, { 4225, 10, -4 }, { 1277, 10, -4 }, { 14422, 10, -4 }, { 14, 10, -3 }, { 6475, 10, -4 }, { 1054, 10, -4 }, { 12002, 10, -4 }, { 23332, 10, -4 }, { -3256, 10, -4 }, { -3983, 10, -4 }, { 10043, 10, -4 }, { 14682, 10, -4 }, { 23777, 10, -4 }, { -9216, 10, -4 }, { -18009, 10, -4 }, { 8346, 10, -4 }, { 17125, 10, -4 }, { 23144, 10, -4 }, { -82, 10, -2 }, { -8887, 10, -4 }, { 7669, 10, -4 }, { -29755, 10, -4 }, { -41825, 10, -4 }, { -5255, 10, -4 }, { -47941, 10, -4 }, { -44317, 10, -4 }, { -32377, 10, -4 }, { 16453, 10, -4 }, { 10848, 10, -4 }, { 23927, 10, -4 }, { 18814, 10, -4 }, { -9462, 10, -4 }, { 11676, 10, -4 }, { 3391, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0317EE6500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518555, 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 { 50805, 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 { "10165383 225 18189343531698063452", "11646440 116 18341888568149765258", "12128747 34 18335978654459262101", "12156800 1 17480620086221543236", "12403259 327 18341055228050202172", "12633257 1 18341613771314384332", "12925494 130 18338510821533484193", "13402501 40 18261107465541215114", "14279260 333 17981878654739870086", "151778 21 18192149519346984896", "15721738 202 17895489059128300884", "17974551 9 18194962078674852648", "21033648 29 18041261228507460285", "21860390 5 18131358530974970086", "22122407 14 18059588979478074337", "23559900 14 17821451245033804855", "3524813 1 18113890529747189462", "469060 322 17315366812955763430", "57527306 92 17846492621712650402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61135, 10, -2 }, { 1231, 10, -2 }, { 407, 10, -2 }, { 264, 10, -2 }, { 129, 10, -1 }, { 197, 10, -2 }, { 325, 10, -2 }, { -236, 10, -2 }, { -613, 10, -2 }, { -421, 10, -2 }, { -246, 10, -2 }, { -9, 10, -1 }, { 84, 10, -2 }, { 13, 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 { 1274104, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 93, 76, 65, 45, 99, 81, 27, 80, 37, 6, 70, 53, 75, 44, 78, 64, 51, 4, 69, 42, 54, 91, 22, 94, 57, 35, 26, 66, 28, 88, 74, 41, 92, 68, 17, 61, 33, 5, 49, 85, 32, 21, 15, 97, 24, 52, 90, 30, 72, 20, 82, 18, 50, 73, 79, 47, 84, 3, 67, 29, 48, 55, 11, 63, 38, 56, 46, 96, 77, 13, 34, 12, 14, 31, 39, 86, 9, 16, 10, 60, 59, 83, 19, 71, 89, 87, 36, 23, 1, 58, 43, 25, 40, 95, 7, 62, 8, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.73", "13 0.18", "14 0.18", "15 -0.18", "16 -0.14", "18 -0.09", "19 0.1", "2 -0.43", "20 0.81", "21 0.57", "22 0.34", "23 0.28", "25 0.36", "26 0.66", "28 0.71", "29 0.05", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "4 -0.43", "43 0.37", "5 -0.57", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { 128, 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 10 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 15 16 18 19 rings", "5 7 29 30 31 32 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }