PC-Compounds ::= { { id { id cid 12925942 }, 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 { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, 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 { { -22466, 10, -4 }, { -39612, 10, -4 }, { -46858, 10, -4 }, { 39055, 10, -4 }, { -425, 10, -4 }, { 10725, 10, -4 }, { 17259, 10, -4 }, { 41654, 10, -4 }, { -11874, 10, -4 }, { -17527, 10, -4 }, { -29967, 10, -4 }, { -34517, 10, -4 }, { -43333, 10, -4 }, { 12815, 10, -4 }, { 19552, 10, -4 }, { -1183, 10, -4 }, { 34251, 10, -4 }, { 41882, 10, -4 }, { 30569, 10, -4 }, { -868, 10, -3 }, { -10594, 10, -4 }, { -20249, 10, -4 }, { -27382, 10, -4 }, { -3972, 10, -3 }, { -37975, 10, -4 }, { -52474, 10, -4 }, { -10566, 10, -4 }, { 36505, 10, -4 }, { -47586, 10, -4 }, { 10547, 10, -4 }, { 38352, 10, -4 }, { 52435, 10, -4 }, { -5195, 10, -3 }, { 31364, 10, -4 }, { 48659, 10, -4 } }, y { { -186, 10, -3 }, { 16674, 10, -4 }, { -15337, 10, -4 }, { -5423, 10, -4 }, { -1436, 10, -4 }, { -18842, 10, -4 }, { 13436, 10, -4 }, { 10495, 10, -4 }, { 6723, 10, -4 }, { 15411, 10, -4 }, { 7921, 10, -4 }, { 1797, 10, -4 }, { -10439, 10, -4 }, { 1704, 10, -4 }, { -9099, 10, -4 }, { -13925, 10, -4 }, { -10584, 10, -4 }, { -4194, 10, -4 }, { 16977, 10, -4 }, { 12795, 10, -4 }, { 17154, 10, -4 }, { 25283, 10, -4 }, { 256, 10, -4 }, { 9203, 10, -4 }, { -18456, 10, -4 }, { -8141, 10, -4 }, { -18945, 10, -4 }, { -21323, 10, -4 }, { 11446, 10, -4 }, { 20741, 10, -4 }, { -8107, 10, -4 }, { -7062, 10, -4 }, { -8394, 10, -4 }, { 27919, 10, -4 }, { -6918, 10, -4 } }, z { { 9939, 10, -4 }, { -15586, 10, -4 }, { 14119, 10, -4 }, { -16729, 10, -4 }, { 1238, 10, -4 }, { -7034, 10, -4 }, { 7001, 10, -4 }, { 7657, 10, -4 }, { 5305, 10, -4 }, { -5871, 10, -4 }, { -10109, 10, -4 }, { 3029, 10, -4 }, { 13, 10, -2 }, { 2145, 10, -4 }, { -3028, 10, -4 }, { -4328, 10, -4 }, { -4337, 10, -4 }, { 7319, 10, -4 }, { 7971, 10, -4 }, { 13835, 10, -4 }, { -14164, 10, -4 }, { -1922, 10, -4 }, { -17508, 10, -4 }, { 9243, 10, -4 }, { -3877, 10, -4 }, { -4253, 10, -4 }, { -6256, 10, -4 }, { -4337, 10, -4 }, { -17474, 10, -4 }, { 9245, 10, -4 }, { 16945, 10, -4 }, { 6481, 10, -4 }, { 18636, 10, -4 }, { 9132, 10, -4 }, { -17013, 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 "00C53BF600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 384931, 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 { 66015, 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 18410849923989560053", "10646746 165 18113891624589082636", "11471102 20 18202275880063109356", "11615757 297 17917713495759633731", "12236239 1 16343983598673281217", "12403259 226 18338794512164010804", "12403259 415 18411138043322778208", "12670546 56 15068339020962698830", "128620 24 17703785924879554109", "13583140 156 18114726179589462010", "13760787 5 17203888556706437445", "14289901 80 17386010537433900978", "15099037 37 18114177571154061273", "15219456 202 18411133628286146089", "16945 1 18201440221119024046", "18175812 5 18335415747059556645", "18186145 218 18060139821338276022", "19026448 5 16443349753961450110", "19422 9 15913323580964534653", "200 152 17703778198734633005", "20645477 70 17917419883274014197", "21065201 7 17821722806344827193", "21079973 296 18333733550383267475", "221490 88 18342179908292132726", "22854114 59 18342739628192452402", "23402539 116 17603581911544968631", "23402655 69 17988916747872715988", "23532345 42 18114183072553623213", "23557571 272 18113904827835489501", "23559900 14 17968936358327635042", "2748010 2 18200597028918378566", "3268164 11 17603859014556195575", "5104073 3 18411698751250258105", "573450 72 16805597053929900073", "6333272 397 18343863342393555458", "633830 44 17775292624963601956", "7495541 125 18335426785267795666", "77492 1 16415476038912193753", "81228 2 17407086216907444802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 922, 10, -2 }, { 178, 10, -2 }, { 12, 10, -1 }, { 213, 10, -2 }, { 8, 10, -2 }, { 2, 10, -1 }, { -48, 10, -2 }, { -68, 10, -2 }, { 4, 10, -2 }, { 1, 10, -1 }, { 41, 10, -2 }, { 4, 10, -2 }, { 185, 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 { 742714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 191, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 2, 16, 34, 23, 6, 27, 17, 28, 18, 14, 32, 33, 5, 30, 29, 24, 13, 10, 8, 9, 11, 4, 20, 3, 15, 7, 19, 31, 22, 1, 26, 12, 21, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "9 0.54" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }