PC-Compound ::= { id { id cid 333015 }, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, element { cl, s, s, o, o, n, n, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 27, 4, 5, 8, 16, 12, 17, 10, 12, 14, 11, 12, 9, 36, 15, 11, 15, 13, 18, 19, 17, 29, 30, 20, 21, 31, 25, 32, 26, 33, 23, 34, 24, 35, 23, 24, 28, 37, 38, 27, 39, 27, 40, 41, 42, 43 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 15, rtop 10, rbottom 30, parity any, type planar } }, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 15175, 10, -4 }, { 26257, 10, -4 }, { -55129, 10, -4 }, { 27036, 10, -4 }, { 3491, 10, -3 }, { -32522, 10, -4 }, { -35297, 10, -4 }, { 10107, 10, -4 }, { 197, 10, -4 }, { -21284, 10, -4 }, { -23241, 10, -4 }, { -40407, 10, -4 }, { -1397, 10, -3 }, { -37566, 10, -4 }, { -10341, 10, -4 }, { 28935, 10, -4 }, { -49605, 10, -4 }, { -4126, 10, -4 }, { -14801, 10, -4 }, { 2615, 10, -3 }, { 33759, 10, -4 }, { 33113, 10, -4 }, { 28255, 10, -4 }, { 35866, 10, -4 }, { 4888, 10, -4 }, { -5788, 10, -4 }, { 4057, 10, -4 }, { 35371, 10, -4 }, { -32133, 10, -4 }, { -11045, 10, -4 }, { -55568, 10, -4 }, { -3362, 10, -4 }, { -22415, 10, -4 }, { 22646, 10, -4 }, { 35891, 10, -4 }, { 8116, 10, -4 }, { 26148, 10, -4 }, { 39656, 10, -4 }, { 12491, 10, -4 }, { -6551, 10, -4 }, { 33833, 10, -4 }, { 28377, 10, -4 }, { 45589, 10, -4 } }, y { { -5079, 10, -3 }, { 35, 10, -2 }, { 14562, 10, -4 }, { -10973, 10, -4 }, { 11031, 10, -4 }, { 13311, 10, -4 }, { -5405, 10, -4 }, { 818, 10, -3 }, { 24, 10, -2 }, { 5981, 10, -4 }, { -5518, 10, -4 }, { 6085, 10, -4 }, { -16455, 10, -4 }, { 25496, 10, -4 }, { 9895, 10, -4 }, { 9356, 10, -4 }, { 27805, 10, -4 }, { -16538, 10, -4 }, { -26991, 10, -4 }, { 992, 10, -4 }, { 22183, 10, -4 }, { 18506, 10, -4 }, { 5605, 10, -4 }, { 26796, 10, -4 }, { -27154, 10, -4 }, { -37608, 10, -4 }, { -3769, 10, -3 }, { 2344, 10, -3 }, { 32025, 10, -4 }, { 19702, 10, -4 }, { 36687, 10, -4 }, { -8411, 10, -4 }, { -27073, 10, -4 }, { -9122, 10, -4 }, { 288, 10, -2 }, { 17366, 10, -4 }, { -976, 10, -4 }, { 36868, 10, -4 }, { -27101, 10, -4 }, { -45748, 10, -4 }, { 34265, 10, -4 }, { 18788, 10, -4 }, { 2115, 10, -3 } }, z { { 5804, 10, -4 }, { -21293, 10, -4 }, { 9377, 10, -4 }, { -20822, 10, -4 }, { -30169, 10, -4 }, { -2668, 10, -4 }, { 9209, 10, -4 }, { -23995, 10, -4 }, { -15083, 10, -4 }, { -4961, 10, -4 }, { 2479, 10, -4 }, { 5758, 10, -4 }, { 3287, 10, -4 }, { -6544, 10, -4 }, { -1327, 10, -3 }, { -4821, 10, -4 }, { -1035, 10, -4 }, { 13167, 10, -4 }, { -5818, 10, -4 }, { 5845, 10, -4 }, { -2914, 10, -4 }, { 20956, 10, -4 }, { 18838, 10, -4 }, { 1008, 10, -3 }, { 13945, 10, -4 }, { -5041, 10, -4 }, { 4841, 10, -4 }, { 3485, 10, -3 }, { -13203, 10, -4 }, { -18305, 10, -4 }, { -2571, 10, -4 }, { 20352, 10, -4 }, { -13582, 10, -4 }, { 4295, 10, -4 }, { -11252, 10, -4 }, { -28138, 10, -4 }, { 27226, 10, -4 }, { 11604, 10, -4 }, { 21714, 10, -4 }, { -12204, 10, -4 }, { 35496, 10, -4 }, { 4188, 10, -3 }, { 38034, 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 "000514D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 565699, 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 { 45943, 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 { "11070050 100 18268172906229494929", "11552529 35 17687159295524329240", "11578080 2 17341285866265082872", "11582403 64 17272251839188736720", "12160290 23 17825951695780533399", "12173636 292 18268131227502889619", "12422481 6 17678156236043399401", "12633257 1 18117537721401659560", "12788726 201 17539144143509615063", "13965767 371 18115005434252677584", "14081887 123 17834945743908113456", "14468879 13 17345465079834477440", "14955137 171 17907575831143565387", "150020 26 18116991092144089074", "17980427 26 18199170833060815020", "20554085 129 18410576154558906885", "21033648 29 18341900713927595913", "23559900 14 17900821549010477001", "376196 1 17559372829641095824", "495365 180 18267860593261036909", "5265222 85 18117866437240137158", "57124632 79 18336826385954587909", "6287921 2 18189333481384887307", "7064713 232 18188478164011478497", "7808743 9 18192999442083292380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55413, 10, -2 }, { 882, 10, -2 }, { 512, 10, -2 }, { 254, 10, -2 }, { 824, 10, -2 }, { 712, 10, -2 }, { -25, 10, -2 }, { -1039, 10, -2 }, { 224, 10, -2 }, { -166, 10, -2 }, { 166, 10, -2 }, { -391, 10, -2 }, { -159, 10, -2 }, { 119, 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 { 1182383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3116, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 48, 20, 21, 50, 14, 43, 10, 13, 9, 46, 3, 56, 41, 24, 37, 11, 42, 39, 44, 4, 47, 5, 6, 57, 16, 51, 8, 45, 2, 12, 27, 17, 31, 28, 33, 49, 15, 22, 7, 58, 54, 23, 55, 30, 52, 26, 40, 18, 19, 38, 25, 36, 35, 34, 32, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.18", "10 -0.24", "11 0.17", "12 0.24", "13 0.05", "14 -0.18", "15 0.47", "16 -0.01", "17 -0.05", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.14", "29 0.15", "3 -0.16", "30 0.06", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.42", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 -0.65", "6 0.33", "7 -0.57", "8 -0.58", "9 -0.43" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "3 6 7 12 cation", "5 3 6 12 14 17 rings", "5 6 7 10 11 12 rings", "6 13 18 19 25 26 27 rings", "6 16 20 21 22 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }