PC-Compounds ::= { { id { id cid 70443413 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 21, 17, 34, 17, 7, 14, 6, 7, 9, 8, 11, 10, 14, 17, 12, 22, 15, 16, 13, 23, 13, 24, 25, 18, 26, 19, 27, 20, 28, 20, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, 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, 33, 34 }, conformers { { x { { 2852, 10, -4 }, { 3654, 10, -3 }, { 41667, 10, -4 }, { -3624, 10, -4 }, { 1735, 10, -4 }, { 15501, 10, -4 }, { -7243, 10, -4 }, { 19457, 10, -4 }, { -2441, 10, -4 }, { -2163, 10, -3 }, { 24834, 10, -4 }, { 6966, 10, -4 }, { 20572, 10, -4 }, { 9634, 10, -4 }, { -28518, 10, -4 }, { -28588, 10, -4 }, { 33402, 10, -4 }, { -42366, 10, -4 }, { -42434, 10, -4 }, { -49323, 10, -4 }, { 13007, 10, -4 }, { -12974, 10, -4 }, { 35542, 10, -4 }, { 28399, 10, -4 }, { 12149, 10, -4 }, { -23241, 10, -4 }, { -23367, 10, -4 }, { -4773, 10, -3 }, { -47854, 10, -4 }, { -60104, 10, -4 }, { 7957, 10, -4 }, { 19109, 10, -4 }, { 19076, 10, -4 }, { 45936, 10, -4 } }, y { { -38691, 10, -4 }, { 26464, 10, -4 }, { 15804, 10, -4 }, { 2171, 10, -3 }, { -2008, 10, -4 }, { 1051, 10, -4 }, { 8684, 10, -4 }, { 14474, 10, -4 }, { -15418, 10, -4 }, { 6938, 10, -4 }, { -9443, 10, -4 }, { -25714, 10, -4 }, { -22734, 10, -4 }, { 24258, 10, -4 }, { 6345, 10, -4 }, { 5854, 10, -4 }, { 18719, 10, -4 }, { 4665, 10, -4 }, { 4174, 10, -4 }, { 3579, 10, -4 }, { -48711, 10, -4 }, { -18117, 10, -4 }, { -7584, 10, -4 }, { -30242, 10, -4 }, { 34822, 10, -4 }, { 7176, 10, -4 }, { 6299, 10, -4 }, { 4202, 10, -4 }, { 3329, 10, -4 }, { 2271, 10, -4 }, { -58425, 10, -4 }, { -48099, 10, -4 }, { -48456, 10, -4 }, { 29279, 10, -4 } }, z { { 652, 10, -4 }, { 10176, 10, -4 }, { -9234, 10, -4 }, { -533, 10, -4 }, { -71, 10, -4 }, { -162, 10, -4 }, { -266, 10, -4 }, { -439, 10, -4 }, { 205, 10, -4 }, { -191, 10, -4 }, { 25, 10, -4 }, { 385, 10, -4 }, { 296, 10, -4 }, { -614, 10, -4 }, { 11924, 10, -4 }, { -12229, 10, -4 }, { -555, 10, -4 }, { 12, 10, -1 }, { -12156, 10, -4 }, { -41, 10, -4 }, { 829, 10, -4 }, { 282, 10, -4 }, { 56, 10, -4 }, { 446, 10, -4 }, { -874, 10, -4 }, { 21396, 10, -4 }, { -21758, 10, -4 }, { 21432, 10, -4 }, { -2153, 10, -3 }, { 16, 10, -4 }, { 1029, 10, -4 }, { 9904, 10, -4 }, { -8285, 10, -4 }, { 10024, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432E19500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843345, 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 { 40682, 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 { "10411042 1 17689997839020793927", "10693767 8 18130785616603022910", "10967382 1 18410293596975559190", "1100329 8 18411132537681451306", "11582403 64 17028199840420594349", "121448 382 18055055812604591309", "12236239 1 17775570858005343269", "12553582 1 17907865002896738863", "12730499 353 18408046217221239769", "13052359 8 18121493824277547690", "13140716 1 18411135853000422234", "13533116 47 18342458094135888337", "13583140 156 16445006816811565076", "138480 1 18122343475998476834", "13911987 19 18262238944663907901", "14790565 3 18338532892864139108", "14863182 85 18261970620839419333", "15309172 13 18337955691934416369", "15842332 3 17845087377554803411", "16945 1 18266458706960630702", "17138139 8 17483926618439874703", "1813 80 17698450918415983767", "18915476 22 18263068956089320021", "19591789 44 18337963388716303274", "19784866 34 18341045306723474033", "20101258 96 17403467273374966522", "204376 136 18337110193088419501", "20645477 70 18262227833951946141", "20739085 24 18262813877528520608", "21285901 2 17676757683550264677", "21452121 199 17758388578833124090", "21796203 349 17834427551556709707", "221490 88 18191309264945674111", "22182313 1 18193297362273183314", "2255824 54 18341332180263150743", "23114952 82 17970620797098198645", "2334 1 18337953518701979078", "23559900 14 18120642540126336579", "23598291 2 17988081084949921237", "257057 1 17688866436991137750", "2748010 2 18264223541718884658", "3091708 16 9260526188520546826", "33824 294 18408886239445922569", "350125 39 17832714847568869537", "3886686 26 17621280926680892864", "458136 41 18337684052237186453", "474 4 18413105065477413521", "58779409 8 18192721265667319606", "58807428 26 18339346557358855570", "59682541 52 18121470516302657053", "633830 44 18131359638866159293", "6669772 16 18341059570964090030", "7097593 13 17838346181222592129", "7364860 26 18339080389102326778", "77492 1 17775564213548225717", "81228 2 17399230244986647456", "8272917 22 18339364072214675021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 738, 10, -2 }, { 43, 10, -1 }, { 96, 10, -2 }, { 705, 10, -2 }, { 564, 10, -2 }, { 0, 10, 0 }, { -332, 10, -2 }, { -14, 10, -2 }, { -589, 10, -2 }, { 28, 10, -2 }, { 79, 10, -2 }, { -25, 10, -2 }, { 4, 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 { 912396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "28", "1 -0.36", "11 -0.15", "12 0.08", "13 -0.15", "14 0.16", "15 -0.15", "16 -0.15", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.5", "4 -0.62", "7 0.31", "8 0.09", "9 -0.15" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 17 anion", "6 10 15 16 18 19 20 rings", "6 4 5 6 7 8 14 rings", "6 5 6 9 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }