PC-Compounds ::= { { id { id cid 24798684 }, 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 }, element { p, o, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 5, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 2, 3, 4, 6, 14, 16, 37, 15, 38, 17, 18, 18, 10, 11, 12, 13, 14, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 16, 17, 32, 33, 34, 35, 36, 39 }, order { single, single, single, double, 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 } }, stereo { tetrahedral { center 15, above 5, top 16, bottom 17, below 32, 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 }, conformers { { x { { 5683, 10, -4 }, { 16855, 10, -4 }, { -795, 10, -3 }, { 9638, 10, -4 }, { -31969, 10, -4 }, { 447, 10, -3 }, { -35573, 10, -4 }, { -24316, 10, -4 }, { 28476, 10, -4 }, { 25911, 10, -4 }, { 15208, 10, -4 }, { 35737, 10, -4 }, { 37048, 10, -4 }, { 18956, 10, -4 }, { -26451, 10, -4 }, { -13792, 10, -4 }, { -23475, 10, -4 }, { -34454, 10, -4 }, { 35535, 10, -4 }, { 19789, 10, -4 }, { 10884, 10, -4 }, { 8492, 10, -4 }, { 17154, 10, -4 }, { 29442, 10, -4 }, { 37483, 10, -4 }, { 45248, 10, -4 }, { 31134, 10, -4 }, { 45658, 10, -4 }, { 40464, 10, -4 }, { 926, 10, -3 }, { 2496, 10, -3 }, { -33978, 10, -4 }, { -16205, 10, -4 }, { -6581, 10, -4 }, { -1928, 10, -3 }, { -16377, 10, -4 }, { 5071, 10, -4 }, { -2532, 10, -3 }, { -44415, 10, -4 } }, y { { 27225, 10, -4 }, { 17768, 10, -4 }, { 18486, 10, -4 }, { 27315, 10, -4 }, { 4129, 10, -4 }, { 40898, 10, -4 }, { -13235, 10, -4 }, { -30348, 10, -4 }, { -17692, 10, -4 }, { -3708, 10, -4 }, { -24328, 10, -4 }, { -25959, 10, -4 }, { -16776, 10, -4 }, { 4582, 10, -4 }, { 7256, 10, -4 }, { 1551, 10, -3 }, { -5852, 10, -4 }, { -2527, 10, -3 }, { 72, 10, -3 }, { -4561, 10, -4 }, { -19813, 10, -4 }, { -2337, 10, -3 }, { -34909, 10, -4 }, { -26471, 10, -4 }, { -35988, 10, -4 }, { -21058, 10, -4 }, { -12981, 10, -4 }, { -10354, 10, -4 }, { -26878, 10, -4 }, { 404, 10, -4 }, { 5709, 10, -4 }, { 12911, 10, -4 }, { 24843, 10, -4 }, { 10116, 10, -4 }, { -3962, 10, -4 }, { -11837, 10, -4 }, { 33587, 10, -4 }, { -923, 10, -4 }, { -2994, 10, -3 } }, z { { -4251, 10, -4 }, { 2621, 10, -4 }, { -396, 10, -3 }, { -19946, 10, -4 }, { 19408, 10, -4 }, { 1843, 10, -4 }, { -1906, 10, -4 }, { -12697, 10, -4 }, { 2934, 10, -4 }, { 8361, 10, -4 }, { -465, 10, -4 }, { 13448, 10, -4 }, { -9608, 10, -4 }, { -2256, 10, -4 }, { 6598, 10, -4 }, { 8605, 10, -4 }, { -564, 10, -4 }, { -8166, 10, -4 }, { 11199, 10, -4 }, { 1742, 10, -3 }, { -9425, 10, -4 }, { 8118, 10, -4 }, { -25, 10, -2 }, { 22382, 10, -4 }, { 9437, 10, -4 }, { 15728, 10, -4 }, { -17976, 10, -4 }, { -7534, 10, -4 }, { -12096, 10, -4 }, { -5008, 10, -4 }, { -11306, 10, -4 }, { 1, 10, -1 }, { 13813, 10, -4 }, { 14853, 10, -4 }, { -10512, 10, -4 }, { 528, 10, -3 }, { -25947, 10, -4 }, { 24394, 10, -4 }, { -856, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A65DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 246768, 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 { 30458, 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 { "12403259 327 17131833114737211025", "12553582 1 18337678511824664530", "12596599 1 18201723911887779754", "12633257 1 17916021244296185002", "12841375 7 18409733928461717356", "13004483 165 18118114784237398032", "13931106 250 17830714483730301868", "14251705 54 18339354296505352647", "14251757 17 17899658420174210751", "20291156 8 18410859845321614531", "20645477 70 18045491174256356863", "21421566 26 17973464108735336364", "21634736 98 18340207508859502982", "23598291 2 18341909501398261723", "257057 1 18409438176765931000", "6992083 37 18270408178771556963", "81228 2 17827077303592826104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32821, 10, -2 }, { 66, 10, -1 }, { 473, 10, -2 }, { 136, 10, -2 }, { 106, 10, -2 }, { 203, 10, -2 }, { 1, 10, -2 }, { -675, 10, -2 }, { 108, 10, -2 }, { -79, 10, -2 }, { -151, 10, -2 }, { -13, 10, -2 }, { 2, 10, -2 }, { -165, 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 { 603311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 21, 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 { 1, 146, 144, 15, 30, 130, 80, 13, 111, 10, 26, 32, 29, 74, 7, 16, 33, 2, 122, 104, 53, 65, 100, 49, 119, 77, 129, 28, 17, 67, 58, 110, 148, 11, 90, 61, 97, 57, 145, 117, 96, 87, 62, 134, 105, 76, 59, 8, 91, 27, 84, 44, 42, 133, 71, 52, 138, 20, 73, 60, 95, 22, 139, 54, 102, 66, 39, 64, 140, 124, 121, 46, 45, 31, 131, 98, 69, 5, 93, 47, 48, 63, 94, 81, 135, 19, 128, 34, 115, 108, 70, 127, 14, 37, 82, 101, 51, 114, 137, 36, 9, 88, 40, 106, 25, 147, 50, 141, 116, 92, 85, 35, 6, 107, 143, 123, 38, 3, 99, 72, 83, 89, 43, 24, 125, 18, 112, 86, 75, 113, 103, 136, 12, 4, 68, 23, 126, 109, 118, 55, 56, 79, 21, 120, 132, 41, 142, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1.51", "10 0.5", "11 0.5", "12 0.5", "13 0.5", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.66", "2 -0.55", "3 -0.55", "37 0.5", "38 0.4", "39 0.06", "4 -0.77", "5 -0.68", "6 -0.7", "7 -0.43", "8 -0.57", "9 -1.01" } }, { 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 { 1, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 9 cation" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }