PC-Compounds ::= { { id { id cid 763557 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 3, 4, 7, 5, 6, 8, 5, 15, 16, 6, 17, 18, 19, 20, 21, 22, 9, 23, 24, 25, 26, 27, 10, 11, 12, 28, 13, 29, 14, 30, 14, 31, 32 }, order { 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, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 7902, 10, -4 }, { 34106, 10, -4 }, { 9693, 10, -4 }, { 19877, 10, -4 }, { 22126, 10, -4 }, { 32317, 10, -4 }, { -395, 10, -3 }, { 4595, 10, -3 }, { -16486, 10, -4 }, { -23685, 10, -4 }, { -20668, 10, -4 }, { -35299, 10, -4 }, { -32283, 10, -4 }, { -39599, 10, -4 }, { 1413, 10, -4 }, { 10496, 10, -4 }, { 21374, 10, -4 }, { 18688, 10, -4 }, { 23334, 10, -4 }, { 20635, 10, -4 }, { 31474, 10, -4 }, { 41049, 10, -4 }, { -5092, 10, -4 }, { -2948, 10, -4 }, { 54927, 10, -4 }, { 45197, 10, -4 }, { 475, 10, -2 }, { -20419, 10, -4 }, { -15165, 10, -4 }, { -40995, 10, -4 }, { -35649, 10, -4 }, { -48645, 10, -4 } }, y { { -7124, 10, -4 }, { 5092, 10, -4 }, { 7054, 10, -4 }, { -148, 10, -2 }, { 12765, 10, -4 }, { -9091, 10, -4 }, { -12566, 10, -4 }, { 1053, 10, -3 }, { -5309, 10, -4 }, { -9789, 10, -4 }, { 5757, 10, -4 }, { -3066, 10, -4 }, { 12478, 10, -4 }, { 8068, 10, -4 }, { 1317, 10, -3 }, { 8517, 10, -4 }, { -14815, 10, -4 }, { -2524, 10, -3 }, { 23205, 10, -4 }, { 1278, 10, -3 }, { -10478, 10, -4 }, { -14818, 10, -4 }, { -23186, 10, -4 }, { -12261, 10, -4 }, { 5058, 10, -4 }, { 1004, 10, -3 }, { 20986, 10, -4 }, { -18436, 10, -4 }, { 9227, 10, -4 }, { -6498, 10, -4 }, { 21127, 10, -4 }, { 13298, 10, -4 } }, z { { -528, 10, -4 }, { -606, 10, -4 }, { -3891, 10, -4 }, { -4159, 10, -4 }, { 3015, 10, -4 }, { 2736, 10, -4 }, { -7124, 10, -4 }, { 6009, 10, -4 }, { -3017, 10, -4 }, { 7971, 10, -4 }, { -10274, 10, -4 }, { 11777, 10, -4 }, { -6468, 10, -4 }, { 4559, 10, -4 }, { -201, 10, -4 }, { -14747, 10, -4 }, { -15042, 10, -4 }, { -1013, 10, -4 }, { -124, 10, -4 }, { 13901, 10, -4 }, { 13601, 10, -4 }, { -617, 10, -4 }, { -4564, 10, -4 }, { -18065, 10, -4 }, { 2924, 10, -4 }, { 16932, 10, -4 }, { 3127, 10, -4 }, { 13678, 10, -4 }, { -18975, 10, -4 }, { 20365, 10, -4 }, { -12109, 10, -4 }, { 7518, 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 "000BA6A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 344783, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20299, 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 { "10608611 8 18335419032693778701", "10980938 120 18413386536317516302", "11127187 94 10879992458793879201", "11132069 177 17894917317286900167", "11471102 20 18342736291282340742", "11543360 7 13901900163569943736", "12251169 10 18113904891938089375", "124424 183 18188483588533794711", "12507560 40 18333732390351557879", "12696612 119 18114751528576094509", "13214271 11 18334574668072270645", "13296908 3 18187365402541293886", "13581323 91 16660648448851219075", "13675066 3 18407758149290375250", "13705890 14 9511458922866251070", "14123260 362 16988567921953014473", "15219456 202 18335422339649655023", "15309172 13 18272934916458444735", "15653759 3 17894352167977907329", "15775835 57 17989204858526127309", "17844478 74 18113621170482635965", "18186145 218 17989212555355415654", "19049666 15 17899131616248826831", "19422 9 12540699193204488591", "200 152 18201146742056887583", "20112054 13 18342176673938814792", "20279233 1 18113617872127055055", "20528008 55 18259704484873247159", "20645464 45 18260832583745342519", "20645476 183 15697994141744692621", "20645477 70 18271801259983272534", "20715346 28 18334298634624211599", "20871999 31 12895355474017256241", "21065199 12 18187085035555272179", "21650355 55 17240770626958011257", "22485316 2 11819283269060046783", "22646028 28 12107783008227726832", "22854114 59 18410295821916318091", "23402539 116 18187358887783001983", "23557571 272 12463572889565320403", "23559900 14 17677901127892322974", "27216 239 18409448124332038945", "4028521 119 13686023051415737835", "42 15 17530682087220788010", "5104073 3 18408604738388295987", "90316 7 16370724782128026773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 814, 10, -2 }, { 151, 10, -2 }, { 99, 10, -2 }, { 267, 10, -2 }, { 8, 10, -2 }, { -5, 10, -2 }, { -258, 10, -2 }, { -21, 10, -1 }, { 44, 10, -2 }, { 8, 10, -2 }, { -63, 10, -2 }, { 1, 10, -2 }, { 65, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 571915, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 4, 3, 6, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.81", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "2 -0.81", "28 0.15", "29 0.15", "3 0.27", "30 0.15", "31 0.15", "32 0.15", "4 0.27", "5 0.27", "6 0.27", "7 0.41", "8 0.27", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 32, 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 { "4", "1 1 cation", "1 2 cation", "6 1 2 3 4 5 6 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }