PC-Compounds ::= { { id { id cid 16337544 }, 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 }, element { cl, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 9, 16, 10, 13, 6, 10, 27, 13, 28, 16, 20, 16, 21, 10, 11, 23, 24, 25, 26, 13, 14, 15, 17, 29, 18, 30, 19, 19, 31, 32, 22, 33, 22, 34, 35 }, order { single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 23, parity any, 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 }, conformers { { x { { 56686, 10, -4 }, { -42888, 10, -4 }, { -16736, 10, -4 }, { 9632, 10, -4 }, { -8905, 10, -4 }, { 416, 10, -3 }, { -31859, 10, -4 }, { -29207, 10, -4 }, { -32564, 10, -4 }, { -18732, 10, -4 }, { -38905, 10, -4 }, { 26674, 10, -4 }, { 12751, 10, -4 }, { 3409, 10, -3 }, { 31732, 10, -4 }, { -33626, 10, -4 }, { 47161, 10, -4 }, { 44803, 10, -4 }, { 52517, 10, -4 }, { -24818, 10, -4 }, { -22247, 10, -4 }, { -19719, 10, -4 }, { -32096, 10, -4 }, { -39814, 10, -4 }, { -48846, 10, -4 }, { -32698, 10, -4 }, { -10694, 10, -4 }, { 6579, 10, -4 }, { 29914, 10, -4 }, { 26172, 10, -4 }, { 49005, 10, -4 }, { 62693, 10, -4 }, { -23326, 10, -4 }, { -18629, 10, -4 }, { -14096, 10, -4 } }, y { { -21742, 10, -4 }, { 5756, 10, -4 }, { 21023, 10, -4 }, { -4419, 10, -4 }, { 1337, 10, -3 }, { 1312, 10, -3 }, { -1379, 10, -3 }, { -15155, 10, -4 }, { 17412, 10, -4 }, { 17481, 10, -4 }, { 31259, 10, -4 }, { 4017, 10, -4 }, { 382, 10, -3 }, { -7605, 10, -4 }, { 15827, 10, -4 }, { -9422, 10, -4 }, { -741, 10, -3 }, { 16021, 10, -4 }, { 4403, 10, -4 }, { -2525, 10, -3 }, { -26572, 10, -4 }, { -32145, 10, -4 }, { 13976, 10, -4 }, { 35187, 10, -4 }, { 312, 10, -2 }, { 38346, 10, -4 }, { 10667, 10, -4 }, { 19576, 10, -4 }, { -16831, 10, -4 }, { 25143, 10, -4 }, { 25235, 10, -4 }, { 4708, 10, -4 }, { -2885, 10, -3 }, { -31273, 10, -4 }, { -41313, 10, -4 } }, z { { 1144, 10, -4 }, { 5086, 10, -4 }, { 13535, 10, -4 }, { -16774, 10, -4 }, { -6906, 10, -4 }, { -2678, 10, -4 }, { -9398, 10, -4 }, { 14515, 10, -4 }, { -439, 10, -3 }, { 1928, 10, -4 }, { -4143, 10, -4 }, { -3021, 10, -4 }, { -8212, 10, -4 }, { -3399, 10, -4 }, { 1998, 10, -4 }, { 319, 10, -3 }, { 1464, 10, -4 }, { 6861, 10, -4 }, { 6595, 10, -4 }, { -10461, 10, -4 }, { 12718, 10, -4 }, { 349, 10, -4 }, { -1478, 10, -3 }, { 605, 10, -3 }, { -8742, 10, -4 }, { -9744, 10, -4 }, { -16524, 10, -4 }, { 4762, 10, -4 }, { -7343, 10, -4 }, { 2084, 10, -4 }, { 10789, 10, -4 }, { 10405, 10, -4 }, { -20585, 10, -4 }, { 218, 10, -2 }, { -797, 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 "00F94A8800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522858, 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 { 47209, 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 { "10366900 7 17489866033512023345", "11045977 3 18342454807953422956", "11370993 144 18410571773618048262", "11370993 70 18339078168825839325", "11405975 8 18411980235291916104", "11552529 35 17988081222083055898", "12422481 6 18120125873331354555", "12633257 1 17560537190716193467", "13167823 11 18333448738190516048", "13583140 156 18130499825510999160", "13994607 96 13326579617735844999", "14081887 123 18343015640049955448", "14341114 176 18341898480934459256", "15475509 84 12721096589943883112", "20554085 129 17981580716668042177", "21065198 57 18410853253064046096", "21673915 165 18336543902235796674", "23559900 14 18411978036458584096", "23728640 28 18409171017574601107", "4015057 19 18129644392337490449", "4073 2 18335137601410305840", "5104073 3 18341323440874784784", "5364581 5 18197201767182839760", "559249 180 18189895322999070530", "5924683 9 18200587111654412463", "9709674 26 18411983580865555390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42681, 10, -2 }, { 117, 10, -1 }, { 358, 10, -2 }, { 115, 10, -2 }, { 1306, 10, -2 }, { 121, 10, -2 }, { -3, 10, -2 }, { 44, 10, -2 }, { -176, 10, -2 }, { -363, 10, -2 }, { -23, 10, -2 }, { -53, 10, -2 }, { 28, 10, -2 }, { 6, 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 { 876643, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2473, 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 { 5, 94, 65, 101, 9, 39, 66, 95, 35, 37, 103, 11, 14, 85, 91, 79, 100, 36, 68, 84, 26, 104, 83, 76, 93, 51, 24, 41, 34, 87, 16, 97, 88, 69, 29, 105, 42, 92, 7, 58, 50, 96, 15, 71, 22, 32, 89, 45, 38, 23, 61, 86, 72, 30, 49, 13, 99, 21, 90, 57, 73, 31, 44, 77, 98, 64, 52, 3, 70, 25, 102, 53, 20, 46, 62, 33, 78, 59, 63, 74, 27, 75, 43, 60, 28, 2, 82, 1, 48, 80, 54, 40, 4, 12, 6, 56, 55, 81, 17, 10, 47, 18, 67, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.57", "12 0.09", "13 0.54", "14 -0.15", "15 -0.15", "16 0.72", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.33", "20 0.16", "21 0.16", "22 -0.15", "27 0.37", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.43", "6 -0.43", "7 -0.62", "8 -0.62", "9 0.29" } }, { 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 { 7, 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 { "9", "1 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "3 7 8 16 cation", "6 12 14 15 17 18 19 rings", "6 7 8 16 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }