PC-Compounds ::= { { id { id cid 70669740 }, 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 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { 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 } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 20, 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 }, conformers { { x { { -12997, 10, -4 }, { -2853, 10, -4 }, { -5625, 10, -4 }, { 286, 10, -3 }, { -41854, 10, -4 }, { 35933, 10, -4 }, { 15751, 10, -4 }, { 1536, 10, -4 }, { 7741, 10, -4 }, { -10391, 10, -4 }, { -20047, 10, -4 }, { -3164, 10, -4 }, { -31106, 10, -4 }, { 2919, 10, -3 }, { 35026, 10, -4 }, { 9173, 10, -4 }, { 14471, 10, -4 }, { -1588, 10, -3 }, { -24616, 10, -4 }, { -8042, 10, -4 }, { -34943, 10, -4 }, { -27678, 10, -4 }, { 1105, 10, -3 }, { -6527, 10, -4 }, { 263, 10, -4 }, { -3011, 10, -4 }, { -48788, 10, -4 }, { 32154, 10, -4 }, { 45938, 10, -4 }, { 31389, 10, -4 } }, y { { 10576, 10, -4 }, { -136, 10, -2 }, { -15032, 10, -4 }, { 2578, 10, -3 }, { 5751, 10, -4 }, { -4076, 10, -4 }, { 3263, 10, -4 }, { -11834, 10, -4 }, { 2165, 10, -4 }, { -13654, 10, -4 }, { -1719, 10, -4 }, { 12975, 10, -4 }, { -2469, 10, -4 }, { 28, 10, -4 }, { 1846, 10, -4 }, { -19454, 10, -4 }, { 3879, 10, -4 }, { -2281, 10, -3 }, { -132, 10, -3 }, { 12978, 10, -4 }, { -12678, 10, -4 }, { 1062, 10, -4 }, { 5952, 10, -4 }, { -22574, 10, -4 }, { -22766, 10, -4 }, { 32285, 10, -4 }, { 5086, 10, -4 }, { 11574, 10, -4 }, { 1367, 10, -4 }, { -6096, 10, -4 } }, z { { -1791, 10, -4 }, { 22494, 10, -4 }, { -13847, 10, -4 }, { 658, 10, -3 }, { -5976, 10, -4 }, { 4819, 10, -4 }, { -4163, 10, -4 }, { 9021, 10, -4 }, { 7849, 10, -4 }, { -475, 10, -4 }, { 31, 10, -3 }, { 8278, 10, -4 }, { -10159, 10, -4 }, { -4592, 10, -4 }, { -18347, 10, -4 }, { 7046, 10, -4 }, { 16354, 10, -4 }, { 2029, 10, -4 }, { 1029, 10, -3 }, { 18109, 10, -4 }, { -11089, 10, -4 }, { -19939, 10, -4 }, { -12761, 10, -4 }, { 23223, 10, -4 }, { -1408, 10, -3 }, { 10793, 10, -4 }, { -12761, 10, -4 }, { -22442, 10, -4 }, { -17809, 10, -4 }, { -24923, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043655AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 292872, 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 { 60949, 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 { "10353120 184 18411975862740875973", "10922049 32 15791732983789722627", "12423570 1 12702430859781073833", "12654903 92 17988348386286472903", "13024252 1 17749688379487204682", "13549 16 17988925561213809015", "14993402 34 18201431485118458527", "15775835 57 16226052218918755022", "16945 1 18411422808217797635", "18186145 218 18260552246470956236", "187816 3 18408606950575962420", "20201158 50 16845573132184265158", "20233049 118 18265316357587754333", "20645476 183 17822581602399412526", "20820808 20 17458620095041390305", "22713019 99 17704355472198141687", "22802520 49 18049722116042274353", "228727 97 18336266743126166608", "23382010 3 17823134690880763613", "23402539 116 18059841844991738740", "23559900 14 18409444822108836800", "25 1 18040432187553687207", "2748010 2 18050277369546105113", "3060560 45 18057861646388895951", "3250762 1 17760086611100767065", "353137 74 18262514771663080353", "528886 8 18059849554579471079", "81228 2 18200607899354342432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2685, 10, -1 }, { 528, 10, -2 }, { 164, 10, -2 }, { 153, 10, -2 }, { 76, 10, -2 }, { 65, 10, -2 }, { 18, 10, -2 }, { 23, 10, -2 }, { -298, 10, -2 }, { -32, 10, -2 }, { 42, 10, -2 }, { 41, 10, -2 }, { -45, 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 { 535561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 118, 69, 166, 163, 87, 77, 91, 139, 164, 29, 121, 143, 174, 45, 159, 144, 135, 53, 150, 123, 30, 113, 66, 155, 133, 55, 62, 172, 26, 86, 76, 65, 120, 115, 83, 80, 11, 25, 49, 67, 152, 146, 107, 3, 126, 165, 108, 18, 171, 42, 16, 92, 106, 168, 4, 132, 140, 112, 148, 170, 103, 160, 13, 134, 70, 149, 175, 173, 141, 41, 95, 109, 5, 158, 110, 31, 56, 105, 63, 81, 64, 122, 19, 100, 74, 125, 44, 97, 117, 88, 9, 167, 99, 37, 60, 154, 111, 119, 96, 89, 127, 161, 10, 93, 40, 130, 153, 98, 128, 6, 145, 79, 2, 15, 71, 176, 116, 36, 50, 142, 136, 21, 84, 94, 124, 38, 68, 22, 27, 114, 151, 23, 12, 51, 32, 82, 35, 52, 157, 78, 43, 72, 54, 104, 137, 75, 47, 48, 85, 8, 169, 147, 34, 33, 59, 61, 129, 28, 102, 162, 156, 58, 7, 131, 46, 90, 101, 73, 20, 24, 39, 17, 14, 138, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }