PC-Compounds ::= { { id { id cid 51900003 }, 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 17, bottom 13, below 33, parity counterclockwise, 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 { { -23618, 10, -4 }, { -3623, 10, -4 }, { -16224, 10, -4 }, { 27267, 10, -4 }, { 406, 10, -4 }, { 46557, 10, -4 }, { 21695, 10, -4 }, { 32081, 10, -4 }, { -599, 10, -4 }, { 383, 10, -2 }, { -58808, 10, -4 }, { -57797, 10, -4 }, { -50127, 10, -4 }, { -43389, 10, -4 }, { -3351, 10, -3 }, { -36685, 10, -4 }, { -73336, 10, -4 }, { -19949, 10, -4 }, { -13435, 10, -4 }, { -13437, 10, -4 }, { 5608, 10, -4 }, { 20068, 10, -4 }, { 3593, 10, -4 }, { 13866, 10, -4 }, { 47578, 10, -4 }, { 40639, 10, -4 }, { 58665, 10, -4 }, { 31223, 10, -4 }, { 22248, 10, -4 }, { 1393, 10, -3 }, { 7881, 10, -4 }, { 12931, 10, -4 }, { -55077, 10, -4 }, { -61284, 10, -4 }, { -64352, 10, -4 }, { -55037, 10, -4 }, { -49106, 10, -4 }, { -40925, 10, -4 }, { -42756, 10, -4 }, { -74059, 10, -4 }, { -79434, 10, -4 }, { -77679, 10, -4 }, { 5232, 10, -4 }, { 20459, 10, -4 }, { 24179, 10, -4 }, { 8584, 10, -4 }, { -3398, 10, -4 }, { 51871, 10, -4 }, { 1962, 10, -3 }, { 8998, 10, -4 }, { 2076, 10, -3 }, { 63872, 10, -4 }, { 66042, 10, -4 }, { 54672, 10, -4 }, { 36543, 10, -4 }, { 12378, 10, -4 }, { 729, 10, -4 }, { 11376, 10, -4 } }, y { { -19701, 10, -4 }, { -473, 10, -4 }, { 18324, 10, -4 }, { -173, 10, -2 }, { -34101, 10, -4 }, { -27149, 10, -4 }, { 24271, 10, -4 }, { 1356, 10, -3 }, { -16504, 10, -4 }, { 5737, 10, -4 }, { 1551, 10, -4 }, { 6028, 10, -4 }, { -1097, 10, -3 }, { 9791, 10, -4 }, { -303, 10, -4 }, { -9517, 10, -4 }, { -1127, 10, -4 }, { -168, 10, -3 }, { -11849, 10, -4 }, { 6436, 10, -4 }, { -27069, 10, -4 }, { -29179, 10, -4 }, { 6535, 10, -4 }, { -2784, 10, -4 }, { -4272, 10, -4 }, { -17479, 10, -4 }, { -6306, 10, -4 }, { 13938, 10, -4 }, { 23935, 10, -4 }, { 3346, 10, -3 }, { 40077, 10, -4 }, { 3412, 10, -3 }, { 9747, 10, -4 }, { -2098, 10, -4 }, { 14621, 10, -4 }, { -19869, 10, -4 }, { -12512, 10, -4 }, { 19544, 10, -4 }, { 10803, 10, -4 }, { -4106, 10, -4 }, { 7865, 10, -4 }, { -9117, 10, -4 }, { -1163, 10, -3 }, { -31674, 10, -4 }, { -37454, 10, -4 }, { 15227, 10, -4 }, { 9904, 10, -4 }, { -784, 10, -4 }, { 2276, 10, -4 }, { -11584, 10, -4 }, { -6437, 10, -4 }, { 3109, 10, -4 }, { -13568, 10, -4 }, { -10058, 10, -4 }, { 648, 10, -3 }, { 35419, 10, -4 }, { 48167, 10, -4 }, { 3565, 10, -3 } }, z { { 10777, 10, -4 }, { -2382, 10, -3 }, { -19603, 10, -4 }, { 4283, 10, -4 }, { 14254, 10, -4 }, { -3422, 10, -4 }, { 20096, 10, -4 }, { -12068, 10, -4 }, { -1483, 10, -4 }, { 8863, 10, -4 }, { 10678, 10, -4 }, { -4068, 10, -4 }, { 13287, 10, -4 }, { -7884, 10, -4 }, { -2942, 10, -4 }, { 6849, 10, -4 }, { 14552, 10, -4 }, { -7175, 10, -4 }, { -531, 10, -4 }, { -17155, 10, -4 }, { 5646, 10, -4 }, { 1716, 10, -4 }, { -34007, 10, -4 }, { -40071, 10, -4 }, { 425, 10, -3 }, { 1268, 10, -4 }, { 14458, 10, -4 }, { 179, 10, -4 }, { 6521, 10, -4 }, { 1108, 10, -4 }, { 12059, 10, -4 }, { 23385, 10, -4 }, { 16976, 10, -4 }, { -10581, 10, -4 }, { -5918, 10, -4 }, { 9141, 10, -4 }, { 24097, 10, -4 }, { -3508, 10, -4 }, { -18777, 10, -4 }, { 25065, 10, -4 }, { 13186, 10, -4 }, { 8449, 10, -4 }, { -8248, 10, -4 }, { -8948, 10, -4 }, { 7602, 10, -4 }, { -29593, 10, -4 }, { -41738, 10, -4 }, { -5218, 10, -4 }, { -47872, 10, -4 }, { -44403, 10, -4 }, { -32386, 10, -4 }, { 16513, 10, -4 }, { 1088, 10, -3 }, { 23951, 10, -4 }, { 18846, 10, -4 }, { -9407, 10, -4 }, { 1174, 10, -3 }, { 33964, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0317EE6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 515137, 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 18189344631193853972", "11646440 116 18341605989366472514", "12128747 34 18119234083428678461", "12156800 1 17480620086221543212", "12403259 327 18341337802538534092", "12633257 1 18341613771288043020", "12925494 130 18266171743907818457", "13402501 40 18261107461262072042", "14279260 333 18054217736655189350", "14840074 17 17489580174127856348", "151778 21 18191868044354443488", "15721738 202 17895489059128307372", "17974551 9 18194399133037575626", "21033648 29 18041542703510564213", "21792934 111 17968107405019456737", "21860390 5 18131640005930568742", "22122407 14 18059307495937841825", "23559900 14 17749392542873150687", "3524813 1 18114170905206997606", "392239 28 18408325471573459667", "469060 322 17243027743930588326", "57527306 92 17846492617412395370", "77296 10 18198324343032278487" } }, { 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 }, { 1229, 10, -2 }, { 404, 10, -2 }, { 267, 10, -2 }, { 1276, 10, -2 }, { 192, 10, -2 }, { 321, 10, -2 }, { -226, 10, -2 }, { -613, 10, -2 }, { -433, 10, -2 }, { -246, 10, -2 }, { -71, 10, -2 }, { 88, 10, -2 }, { 128, 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 { 1274132, 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 { 1, 20, 55, 62, 48, 58, 42, 57, 36, 34, 7, 31, 75, 5, 67, 63, 87, 81, 85, 46, 39, 18, 86, 35, 73, 43, 89, 96, 47, 38, 101, 70, 56, 4, 97, 78, 74, 45, 99, 30, 76, 69, 83, 88, 64, 25, 10, 14, 100, 90, 41, 27, 59, 103, 51, 19, 98, 102, 8, 95, 26, 49, 13, 61, 12, 92, 60, 77, 29, 80, 9, 33, 6, 24, 68, 82, 32, 84, 40, 66, 44, 93, 28, 21, 37, 15, 72, 71, 16, 94, 53, 2, 79, 50, 54, 23, 22, 91, 17, 65, 3, 52, 11 } } } } }, 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 } } }