PC-Compounds ::= { { id { id cid 54679442 }, 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, 44 }, element { o, o, o, o, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25 }, aid2 { 14, 35, 16, 17, 23, 13, 16, 34, 17, 18, 36, 23, 25, 41, 9, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 13, 14, 15, 16, 17, 19, 20, 21, 23, 22, 37, 24, 38, 24, 39, 40, 42, 43, 44 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -8223, 10, -4 }, { -13854, 10, -4 }, { 6439, 10, -4 }, { 31064, 10, -4 }, { -31553, 10, -4 }, { 12642, 10, -4 }, { 18837, 10, -4 }, { -48293, 10, -4 }, { -57705, 10, -4 }, { -35016, 10, -4 }, { -51388, 10, -4 }, { -29435, 10, -4 }, { -36943, 10, -4 }, { -15572, 10, -4 }, { -10139, 10, -4 }, { -18498, 10, -4 }, { 3843, 10, -4 }, { 26747, 10, -4 }, { 34321, 10, -4 }, { 33055, 10, -4 }, { 48204, 10, -4 }, { 46938, 10, -4 }, { 28045, 10, -4 }, { 54512, 10, -4 }, { 11969, 10, -4 }, { -46411, 10, -4 }, { -52965, 10, -4 }, { -67205, 10, -4 }, { -60007, 10, -4 }, { -27883, 10, -4 }, { -36457, 10, -4 }, { -57263, 10, -4 }, { -52042, 10, -4 }, { -37587, 10, -4 }, { -14127, 10, -4 }, { 8659, 10, -4 }, { 27942, 10, -4 }, { 54234, 10, -4 }, { 51865, 10, -4 }, { 65321, 10, -4 }, { 17074, 10, -4 }, { 1918, 10, -4 }, { 17492, 10, -4 }, { 11384, 10, -4 } }, y { { 659, 10, -3 }, { -29028, 10, -4 }, { -26144, 10, -4 }, { 22574, 10, -4 }, { -15086, 10, -4 }, { -4795, 10, -4 }, { 24821, 10, -4 }, { 20469, 10, -4 }, { 8779, 10, -4 }, { 15672, 10, -4 }, { -1237, 10, -4 }, { 326, 10, -3 }, { -4147, 10, -4 }, { -77, 10, -3 }, { -11358, 10, -4 }, { -19326, 10, -4 }, { -15034, 10, -4 }, { -4826, 10, -4 }, { 6291, 10, -4 }, { -16213, 10, -4 }, { 6023, 10, -4 }, { -16482, 10, -4 }, { 18344, 10, -4 }, { -5364, 10, -4 }, { 36987, 10, -4 }, { 25739, 10, -4 }, { 2769, 10, -3 }, { 12382, 10, -4 }, { 3816, 10, -4 }, { 23967, 10, -4 }, { 13603, 10, -4 }, { -10497, 10, -4 }, { 2674, 10, -4 }, { -203, 10, -2 }, { 12143, 10, -4 }, { 3751, 10, -4 }, { -25218, 10, -4 }, { 1462, 10, -3 }, { -25342, 10, -4 }, { -5572, 10, -4 }, { 21064, 10, -4 }, { 36697, 10, -4 }, { 45441, 10, -4 }, { 37965, 10, -4 } }, z { { -16012, 10, -4 }, { 14859, 10, -4 }, { -7853, 10, -4 }, { 18869, 10, -4 }, { 10383, 10, -4 }, { -86, 10, -4 }, { -705, 10, -4 }, { -508, 10, -3 }, { -2574, 10, -4 }, { -11016, 10, -4 }, { 7079, 10, -4 }, { -4418, 10, -4 }, { 3992, 10, -4 }, { -6879, 10, -4 }, { -584, 10, -4 }, { 8914, 10, -4 }, { -3285, 10, -4 }, { -1372, 10, -4 }, { 2313, 10, -4 }, { -6383, 10, -4 }, { 987, 10, -4 }, { -7709, 10, -4 }, { 7588, 10, -4 }, { -4024, 10, -4 }, { 2995, 10, -4 }, { 4363, 10, -4 }, { -11871, 10, -4 }, { 153, 10, -3 }, { -12087, 10, -4 }, { -102, 10, -2 }, { -21698, 10, -4 }, { 6802, 10, -4 }, { 17313, 10, -4 }, { 16681, 10, -4 }, { -21332, 10, -4 }, { 3733, 10, -4 }, { -9459, 10, -4 }, { 38, 10, -2 }, { -11611, 10, -4 }, { -5061, 10, -4 }, { -9979, 10, -4 }, { -1279, 10, -4 }, { -1178, 10, -4 }, { 13861, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342579200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 659697, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50772, 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 { "10319926 262 18260539056995675394", "11045977 3 18335141998992631903", "11421498 54 14562805522052983900", "11595378 159 16226038951622359461", "12011746 2 18336549330483400885", "12166972 35 17989486338056593281", "12236239 1 16128656319004571119", "12403259 415 18410294722098728681", "12596602 18 15140976066329259813", "12633257 1 18115009913824569576", "12769317 202 18192699065018380581", "12788726 201 18198622134189040600", "13402501 40 18409448055232890548", "14341114 176 18410581681864967729", "14866123 147 17042329338027055266", "15003188 100 18341041987082779341", "15081414 286 18271811237609187960", "15295992 7 18271240616347706320", "17349148 13 14405187274319745070", "20554085 129 17313376791689036617", "20567600 254 18114454575127956247", "21033648 29 18261100864393083589", "21033650 10 13613703854956659058", "21065198 57 18337112374984443098", "21133410 127 17753322364556064845", "21279426 13 18194403281976029356", "21285901 2 17987242123481869452", "21475661 188 18409162225343977321", "21792961 116 18338531742482407974", "22122407 14 17632030675876890465", "221357 26 18271241621117203301", "22289505 5 18343022164664343108", "23227448 37 18341609356552455399", "23558518 356 18051680346494599230", "23559900 14 18410012151900076315", "3004659 81 18041847191186063646", "474 4 18343300375186353345", "495365 180 17988633121322943106", "508706 21 18259977189463559477", "5104073 3 17824551773287094803", "59755656 215 18264776467614679174", "7399639 24 17476077307554358520", "9709674 26 18265613367286795811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47607, 10, -2 }, { 118, 10, -1 }, { 318, 10, -2 }, { 115, 10, -2 }, { 261, 10, -2 }, { 146, 10, -2 }, { -17, 10, -2 }, { 198, 10, -2 }, { 57, 10, -2 }, { -101, 10, -2 }, { -73, 10, -2 }, { 14, 10, -2 }, { 1, 10, -2 }, { 224, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102926, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 259, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 36, 10, 29, 3, 16, 13, 9, 24, 4, 23, 38, 39, 31, 14, 21, 18, 20, 15, 5, 37, 7, 17, 8, 33, 28, 22, 34, 12, 6, 27, 30, 2, 11, 35, 32, 19, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.53", "10 0.14", "11 0.14", "12 -0.14", "13 -0.03", "14 0.08", "15 0.03", "16 0.62", "17 0.62", "18 0.12", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.15", "25 0.3", "3 -0.57", "34 0.37", "35 0.45", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "5 -0.54", "6 -0.55", "7 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 18 19 20 21 22 24 rings", "6 5 12 13 14 15 16 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 209 } } }