PC-Compounds ::= { { id { id cid 69325371 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 9, 15, 10, 31, 15, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 10, 11, 23, 24, 12, 13, 25, 26, 27, 14, 28, 14, 29, 30, 16, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 { { 10349, 10, -4 }, { 6818, 10, -4 }, { 2527, 10, -4 }, { -16565, 10, -4 }, { -5845, 10, -4 }, { -30813, 10, -4 }, { 8277, 10, -4 }, { -41144, 10, -4 }, { 15699, 10, -4 }, { 13919, 10, -4 }, { -55288, 10, -4 }, { 28765, 10, -4 }, { 26984, 10, -4 }, { 34406, 10, -4 }, { 3708, 10, -4 }, { -1799, 10, -4 }, { -15632, 10, -4 }, { -14888, 10, -4 }, { -7264, 10, -4 }, { -7409, 10, -4 }, { -31802, 10, -4 }, { -32709, 10, -4 }, { -40361, 10, -4 }, { -3914, 10, -3 }, { -56488, 10, -4 }, { -62512, 10, -4 }, { -57733, 10, -4 }, { 34611, 10, -4 }, { 31506, 10, -4 }, { 44577, 10, -4 }, { 12346, 10, -4 }, { -8929, 10, -4 }, { -7007, 10, -4 }, { 6371, 10, -4 } }, y { { 1706, 10, -3 }, { -3017, 10, -3 }, { 20736, 10, -4 }, { -6581, 10, -4 }, { -6337, 10, -4 }, { -559, 10, -3 }, { -6551, 10, -4 }, { -5609, 10, -4 }, { 5246, 10, -4 }, { -18549, 10, -4 }, { -4239, 10, -4 }, { 5046, 10, -4 }, { -18749, 10, -4 }, { -6951, 10, -4 }, { 24224, 10, -4 }, { 37012, 10, -4 }, { -15796, 10, -4 }, { 1686, 10, -4 }, { -14933, 10, -4 }, { 2403, 10, -4 }, { 3615, 10, -4 }, { -13995, 10, -4 }, { -14907, 10, -4 }, { 2662, 10, -4 }, { 5139, 10, -4 }, { -429, 10, -3 }, { -12524, 10, -4 }, { 14195, 10, -4 }, { -28021, 10, -4 }, { -7104, 10, -4 }, { -37405, 10, -4 }, { 3478, 10, -3 }, { 42476, 10, -4 }, { 43222, 10, -4 } }, z { { 819, 10, -3 }, { 666, 10, -4 }, { -13564, 10, -4 }, { -1108, 10, -4 }, { 9844, 10, -4 }, { 4428, 10, -4 }, { 4556, 10, -4 }, { -6844, 10, -4 }, { 4011, 10, -4 }, { 218, 10, -4 }, { -1435, 10, -4 }, { -873, 10, -4 }, { -4667, 10, -4 }, { -5214, 10, -4 }, { -1894, 10, -4 }, { 3685, 10, -4 }, { -6988, 10, -4 }, { -8102, 10, -4 }, { 16531, 10, -4 }, { 16285, 10, -4 }, { 1031, 10, -3 }, { 11211, 10, -4 }, { -12596, 10, -4 }, { -13754, 10, -4 }, { 4083, 10, -4 }, { -9657, 10, -4 }, { 5289, 10, -4 }, { -1324, 10, -4 }, { -8082, 10, -4 }, { -9017, 10, -4 }, { -2752, 10, -4 }, { 1166, 10, -3 }, { -4228, 10, -4 }, { 7438, 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 "0421D23B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 326438, 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 { 25372, 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 { "104564 63 18195817270993205980", "11471102 20 18411136952564595883", "11578080 2 17486468435339538432", "116883 192 18124878945564380607", "12654215 9 18334010622538243752", "13134695 92 18412260657695658221", "14251717 144 18411981381737025583", "14648413 74 18047193243408630379", "15210252 30 17822015276517587061", "15848700 24 18411134727549795684", "16945 1 18129116652804945778", "17357779 13 18335127670997804069", "20233049 118 18113614603456385308", "20606313 2 18410011061078895763", "20645477 70 18272369754971782711", "21501502 16 17974858263735880034", "221357 26 18336536137293628461", "221490 88 18193282016634908563", "22289505 5 18262507110042623061", "22620623 9 17768554710624513572", "23402539 116 18337950091339195406", "2748010 2 18053120685626364202", "3060560 45 18341326768752180943", "5939293 188 18265888232208689200", "6443956 14 18410856564351878237", "7364860 26 18268147737520835377", "7832392 63 18270675501752120239", "81228 2 18117568327195731424", "84936 182 17699004303899210673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 68, 10, -1 }, { 332, 10, -2 }, { 9, 10, -1 }, { 1123, 10, -2 }, { 281, 10, -2 }, { 5, 10, -2 }, { -322, 10, -2 }, { 136, 10, -2 }, { -142, 10, -2 }, { 1, 10, -2 }, { 4, 10, -2 }, { 16, 10, -2 }, { 15, 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 { 629187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 13, 8, 56, 62, 46, 57, 19, 4, 22, 10, 61, 71, 31, 51, 32, 20, 9, 44, 34, 35, 3, 29, 47, 67, 24, 54, 23, 60, 45, 63, 39, 43, 40, 28, 30, 55, 65, 36, 41, 15, 58, 2, 33, 49, 27, 7, 14, 69, 16, 48, 5, 42, 59, 6, 53, 26, 68, 11, 52, 37, 38, 12, 64, 21, 50, 18, 17, 70, 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 { "16", "1 -0.23", "10 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.66", "16 0.06", "2 -0.53", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "5 0.14", "7 -0.14", "9 0.08" } }, { 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 { 6, 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 { "5", "1 11 hydrophobe", "1 2 donor", "1 3 acceptor", "4 4 5 6 8 hydrophobe", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 16, 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 3 } } }