PC-Compounds ::= { { id { id cid 352938 }, 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 { f, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17 }, aid2 { 17, 12, 13, 10, 25, 11, 26, 14, 28, 16, 12, 15, 16, 16, 18, 18, 29, 30, 11, 12, 19, 13, 20, 21, 14, 22, 23, 24, 17, 27, 18 }, order { 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, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 7, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 14, below 22, 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 { { 26563, 10, -4 }, { -14301, 10, -4 }, { -13373, 10, -4 }, { -34329, 10, -4 }, { -34141, 10, -4 }, { 14266, 10, -4 }, { 6709, 10, -4 }, { 30217, 10, -4 }, { 46483, 10, -4 }, { -13627, 10, -4 }, { -27794, 10, -4 }, { -7061, 10, -4 }, { -25431, 10, -4 }, { -37414, 10, -4 }, { 10123, 10, -4 }, { 1699, 10, -3 }, { 22783, 10, -4 }, { 33335, 10, -4 }, { -897, 10, -3 }, { -33763, 10, -4 }, { -7811, 10, -4 }, { -22482, 10, -4 }, { -39955, 10, -4 }, { -46118, 10, -4 }, { -1759, 10, -3 }, { -34511, 10, -4 }, { 2162, 10, -4 }, { -41964, 10, -4 }, { 53967, 10, -4 }, { 49138, 10, -4 } }, y { { -23999, 10, -4 }, { -5985, 10, -4 }, { 26698, 10, -4 }, { 7416, 10, -4 }, { -25921, 10, -4 }, { 22715, 10, -4 }, { 2847, 10, -4 }, { 8519, 10, -4 }, { -6127, 10, -4 }, { 12565, 10, -4 }, { 7363, 10, -4 }, { 6105, 10, -4 }, { -6811, 10, -4 }, { -12788, 10, -4 }, { -9199, 10, -4 }, { 11931, 10, -4 }, { -12456, 10, -4 }, { -2872, 10, -4 }, { 9675, 10, -4 }, { 13227, 10, -4 }, { 12503, 10, -4 }, { -13443, 10, -4 }, { -6967, 10, -4 }, { -13277, 10, -4 }, { 29356, 10, -4 }, { 16615, 10, -4 }, { -15939, 10, -4 }, { -29499, 10, -4 }, { 216, 10, -4 }, { -149, 10, -2 } }, z { { 10745, 10, -4 }, { -8498, 10, -4 }, { 5556, 10, -4 }, { 17985, 10, -4 }, { -10841, 10, -4 }, { -1231, 10, -3 }, { -3293, 10, -4 }, { -4571, 10, -4 }, { 3406, 10, -4 }, { 6404, 10, -4 }, { 5442, 10, -4 }, { -5696, 10, -4 }, { 544, 10, -4 }, { -6602, 10, -4 }, { 267, 10, -3 }, { -7, 10, -1 }, { 5, 10, -1 }, { 1058, 10, -4 }, { 15898, 10, -4 }, { -1646, 10, -4 }, { -14566, 10, -4 }, { 878, 10, -3 }, { -15521, 10, -4 }, { 14, 10, -4 }, { -2792, 10, -4 }, { 2113, 10, -3 }, { 5569, 10, -4 }, { -15377, 10, -4 }, { 828, 10, -4 }, { 7758, 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 "000562AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 496838, 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 { 60948, 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 { "11132069 177 18059866038658658881", "11578080 2 18196624450247366405", "11769659 78 18409442596287031790", "11806522 49 18337666520660771182", "12251169 10 18338524036187186073", "12553582 1 18187089425244034954", "13538477 17 18343869904940157153", "13764800 53 16415208832149026755", "14787075 74 17696461163304924880", "15375462 189 18196378237310286827", "16945 1 18041568030283595796", "19050596 39 18410299103086742192", "19422 9 18343025527006596398", "19433438 48 18411134718949428658", "200 152 18335413595296739511", "20442098 301 18340208479521793538", "20645477 70 17604424218729156550", "21634736 98 18193839473171826926", "22112679 90 18201167640982770597", "22445834 79 18335708182629217864", "2255824 54 18187936143871397580", "23388829 49 18408605859411851596", "23402539 116 18336537257810561366", "23557571 272 17489878128229261529", "23598291 2 18338249227089480964", "2748010 2 17475811848748077629", "6992083 37 18193561060200699889", "7097593 13 18267587901170673642", "77492 1 18340214067242545277", "90316 7 18343308028834451521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31887, 10, -2 }, { 701, 10, -2 }, { 233, 10, -2 }, { 11, 10, -1 }, { 146, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { -296, 10, -2 }, { 61, 10, -2 }, { -64, 10, -2 }, { -14, 10, -2 }, { -56, 10, -2 }, { 8, 10, -2 }, { -189, 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 { 674047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1794, 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 "2012.02.08" }, value ivec { 1, 99, 41, 64, 60, 55, 90, 42, 22, 67, 83, 44, 62, 37, 89, 49, 75, 78, 24, 102, 66, 35, 87, 43, 80, 74, 92, 47, 98, 4, 54, 69, 86, 28, 5, 79, 52, 46, 57, 31, 29, 100, 101, 23, 56, 33, 20, 97, 48, 53, 39, 72, 16, 61, 95, 58, 91, 45, 76, 93, 25, 14, 51, 3, 30, 18, 12, 96, 71, 27, 17, 73, 36, 13, 63, 9, 84, 82, 34, 26, 7, 88, 70, 94, 59, 81, 2, 85, 40, 10, 21, 77, 19, 65, 6, 50, 68, 8, 15, 32, 38, 11 } } } } }, 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 -0.15", "10 0.28", "11 0.28", "12 0.58", "13 0.28", "14 0.28", "15 -0.04", "16 0.84", "17 0.16", "18 0.49", "2 -0.56", "25 0.4", "26 0.4", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.47", "8 -0.66", "9 -0.85" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "1 9 donor", "5 2 10 11 12 13 rings", "6 7 8 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }