PC-Compounds ::= { { id { id cid 441900 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 8, 15, 15, 29, 27, 72, 5, 6, 11, 16, 7, 10, 31, 8, 12, 32, 9, 17, 33, 10, 34, 13, 14, 35, 36, 37, 13, 38, 39, 15, 20, 40, 41, 42, 18, 19, 23, 21, 43, 44, 45, 22, 46, 47, 22, 24, 25, 48, 49, 50, 51, 52, 26, 53, 54, 55, 56, 57, 58, 27, 59, 60, 27, 61, 62, 28, 63, 64, 65, 29, 30, 66, 67, 68, 69, 70, 71 }, 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, 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, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 12, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 15, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 18, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 25, bottom 24, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 26, top 29, bottom 30, below 66, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -33055, 10, -4 }, { -48382, 10, -4 }, { 81553, 10, -4 }, { -4955, 10, -4 }, { 1651, 10, -4 }, { -19068, 10, -4 }, { 15924, 10, -4 }, { -2162, 10, -3 }, { 24721, 10, -4 }, { -8924, 10, -4 }, { 3345, 10, -4 }, { -31344, 10, -4 }, { 18067, 10, -4 }, { 39501, 10, -4 }, { -41447, 10, -4 }, { -5524, 10, -4 }, { 21903, 10, -4 }, { 44758, 10, -4 }, { 48546, 10, -4 }, { -36113, 10, -4 }, { -51421, 10, -4 }, { 36757, 10, -4 }, { 4025, 10, -3 }, { 59642, 10, -4 }, { 63534, 10, -4 }, { -62098, 10, -4 }, { 67669, 10, -4 }, { -68489, 10, -4 }, { -57536, 10, -4 }, { -77844, 10, -4 }, { 2396, 10, -4 }, { -18702, 10, -4 }, { 15785, 10, -4 }, { -23906, 10, -4 }, { 25326, 10, -4 }, { -9451, 10, -4 }, { -7179, 10, -4 }, { 2989, 10, -4 }, { -875, 10, -4 }, { -2913, 10, -3 }, { 18604, 10, -4 }, { 236, 10, -2 }, { 4259, 10, -4 }, { -12032, 10, -4 }, { -9266, 10, -4 }, { 17358, 10, -4 }, { 195, 10, -2 }, { 46568, 10, -4 }, { 46064, 10, -4 }, { -28424, 10, -4 }, { -45182, 10, -4 }, { -38295, 10, -4 }, { -46231, 10, -4 }, { -56383, 10, -4 }, { 41097, 10, -4 }, { 50208, 10, -4 }, { 33226, 10, -4 }, { 38049, 10, -4 }, { 62586, 10, -4 }, { 62418, 10, -4 }, { 6631, 10, -3 }, { 69187, 10, -4 }, { -69728, 10, -4 }, { -57456, 10, -4 }, { 6621, 10, -3 }, { -74529, 10, -4 }, { -61927, 10, -4 }, { -52027, 10, -4 }, { -72502, 10, -4 }, { -85588, 10, -4 }, { -82871, 10, -4 }, { 8299, 10, -3 } }, y { { -10842, 10, -4 }, { 363, 10, -4 }, { -4459, 10, -4 }, { 8217, 10, -4 }, { -5158, 10, -4 }, { 6359, 10, -4 }, { -6793, 10, -4 }, { -8854, 10, -4 }, { 497, 10, -3 }, { -1548, 10, -3 }, { 19473, 10, -4 }, { 12424, 10, -4 }, { 18867, 10, -4 }, { 3993, 10, -4 }, { 765, 10, -4 }, { 10265, 10, -4 }, { -2021, 10, -3 }, { -10398, 10, -4 }, { 13364, 10, -4 }, { 25203, 10, -4 }, { 1886, 10, -4 }, { -20953, 10, -4 }, { 8308, 10, -4 }, { -12444, 10, -4 }, { 11506, 10, -4 }, { -9021, 10, -4 }, { -3025, 10, -4 }, { -9828, 10, -4 }, { -10524, 10, -4 }, { 2026, 10, -4 }, { -5383, 10, -4 }, { 9263, 10, -4 }, { -6774, 10, -4 }, { -127, 10, -2 }, { 3662, 10, -4 }, { -17309, 10, -4 }, { -25126, 10, -4 }, { 18729, 10, -4 }, { 29265, 10, -4 }, { 14913, 10, -4 }, { 21885, 10, -4 }, { 26465, 10, -4 }, { 9445, 10, -4 }, { 2979, 10, -4 }, { 20278, 10, -4 }, { -28292, 10, -4 }, { -22186, 10, -4 }, { 11636, 10, -4 }, { 23869, 10, -4 }, { 32971, 10, -4 }, { 29025, 10, -4 }, { 23633, 10, -4 }, { 1078, 10, -4 }, { 11655, 10, -4 }, { -30889, 10, -4 }, { 6757, 10, -4 }, { 268, 10, -3 }, { 1896, 10, -3 }, { -2278, 10, -3 }, { -10943, 10, -4 }, { 14842, 10, -4 }, { 17948, 10, -4 }, { -7299, 10, -4 }, { -18691, 10, -4 }, { -5766, 10, -4 }, { -1897, 10, -3 }, { -10128, 10, -4 }, { -19979, 10, -4 }, { 11578, 10, -4 }, { 2578, 10, -4 }, { 909, 10, -4 }, { -2017, 10, -4 } }, z { { -3565, 10, -4 }, { 10964, 10, -4 }, { 2917, 10, -4 }, { -1, 10, -1 }, { 3085, 10, -4 }, { 5324, 10, -4 }, { -2211, 10, -4 }, { 4689, 10, -4 }, { 2956, 10, -4 }, { -671, 10, -4 }, { 536, 10, -3 }, { -1568, 10, -4 }, { 905, 10, -4 }, { -2579, 10, -4 }, { -1597, 10, -4 }, { -16348, 10, -4 }, { 229, 10, -3 }, { -1553, 10, -4 }, { 5976, 10, -4 }, { 523, 10, -3 }, { -1319, 10, -3 }, { 759, 10, -4 }, { -17421, 10, -4 }, { -319, 10, -3 }, { 3643, 10, -4 }, { -12461, 10, -4 }, { 5739, 10, -4 }, { 1438, 10, -4 }, { 12089, 10, -4 }, { 399, 10, -3 }, { 14096, 10, -4 }, { 15915, 10, -4 }, { -13164, 10, -4 }, { 14714, 10, -4 }, { 13887, 10, -4 }, { -11452, 10, -4 }, { 4204, 10, -4 }, { 16306, 10, -4 }, { 2794, 10, -4 }, { -11974, 10, -4 }, { -9593, 10, -4 }, { 654, 10, -3 }, { -21151, 10, -4 }, { -21284, 10, -4 }, { -18778, 10, -4 }, { -3568, 10, -4 }, { 1281, 10, -3 }, { 16644, 10, -4 }, { 4046, 10, -4 }, { 4544, 10, -4 }, { 441, 10, -4 }, { 15843, 10, -4 }, { -22817, 10, -4 }, { -12936, 10, -4 }, { 1593, 10, -4 }, { -2171, 10, -3 }, { -23654, 10, -4 }, { -18656, 10, -4 }, { -952, 10, -4 }, { -137, 10, -2 }, { -6431, 10, -4 }, { 10492, 10, -4 }, { -20143, 10, -4 }, { -14793, 10, -4 }, { 16257, 10, -4 }, { 1993, 10, -4 }, { 22116, 10, -4 }, { 11408, 10, -4 }, { 4126, 10, -4 }, { -3733, 10, -4 }, { 13657, 10, -4 }, { -6385, 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 "0006BE2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031001, 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 { 51163, 10, -3 } }, { urn { label 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256 18338528516481706451", "335352 9 18410855494540810414", "3383291 50 18335423490838742715", "34797466 226 17346885567791157980", "350125 39 18413108347344416417", "3545911 37 18408884048759621290", "3633792 109 18334285453907637525", "4073 2 18115029717824131346", "4325135 7 18413669110389084431", "4340502 62 17458060473846282130", "5104073 3 18337392617231395136", "59755656 215 18335702716027685782", "59755656 520 16733261343933687019", "6086070 43 17131254797918890385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59978, 10, -2 }, { 1965, 10, -2 }, { 2, 10, 0 }, { 109, 10, -2 }, { 172, 10, -2 }, { 27, 10, -2 }, { 34, 10, -2 }, { -355, 10, -2 }, { -14, 10, -1 }, { -55, 10, -2 }, { -19, 10, -2 }, { 6, 10, -1 }, { 14, 10, -2 }, { -3, 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 { 1293303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3288, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.56", "14 0.14", "15 0.56", "17 0.14", "18 -0.28", "2 -0.56", "22 -0.29", "24 0.14", "27 0.28", "29 0.28", "3 -0.68", "55 0.15", "72 0.4", "8 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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "5 1 6 8 12 15 rings", "5 4 5 6 8 10 rings", "6 14 18 19 24 25 27 rings", "6 2 15 21 26 28 29 rings", "6 4 5 7 9 11 13 rings", "6 7 9 14 17 18 22 rings" } } }, count { heavy-atom 30, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }