PC-Compounds ::= { { id { id cid 64662758 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 6, 10, 9, 14, 9, 18, 34, 18, 7, 9, 19, 8, 20, 21, 22, 23, 24, 11, 12, 13, 25, 15, 26, 16, 18, 17, 27, 28, 16, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 19, 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 }, conformers { { x { { 4394, 10, -4 }, { 31106, 10, -4 }, { 21203, 10, -4 }, { -23064, 10, -4 }, { -44378, 10, -4 }, { 13765, 10, -4 }, { 22429, 10, -4 }, { 3027, 10, -3 }, { 2219, 10, -3 }, { -8879, 10, -4 }, { -139, 10, -2 }, { -17365, 10, -4 }, { -27403, 10, -4 }, { 39923, 10, -4 }, { -3087, 10, -3 }, { -35889, 10, -4 }, { 49105, 10, -4 }, { -32638, 10, -4 }, { 8772, 10, -4 }, { 15988, 10, -4 }, { 2942, 10, -3 }, { 37451, 10, -4 }, { 23651, 10, -4 }, { 35936, 10, -4 }, { -7092, 10, -4 }, { -13506, 10, -4 }, { 45858, 10, -4 }, { 34047, 10, -4 }, { -37474, 10, -4 }, { -46439, 10, -4 }, { 56002, 10, -4 }, { 54915, 10, -4 }, { 43303, 10, -4 }, { -26694, 10, -4 } }, y { { -13485, 10, -4 }, { 8321, 10, -4 }, { 4179, 10, -4 }, { 26798, 10, -4 }, { 20549, 10, -4 }, { -7647, 10, -4 }, { -18686, 10, -4 }, { -26325, 10, -4 }, { 2233, 10, -4 }, { -11317, 10, -4 }, { 1694, 10, -4 }, { -22128, 10, -4 }, { 3894, 10, -4 }, { 17746, 10, -4 }, { -19927, 10, -4 }, { -6918, 10, -4 }, { 2356, 10, -3 }, { 17459, 10, -4 }, { -216, 10, -3 }, { -25813, 10, -4 }, { -14521, 10, -4 }, { -19891, 10, -4 }, { -30836, 10, -4 }, { -34421, 10, -4 }, { 992, 10, -3 }, { -32283, 10, -4 }, { 12682, 10, -4 }, { 25757, 10, -4 }, { -28346, 10, -4 }, { -5417, 10, -4 }, { 30819, 10, -4 }, { 1564, 10, -3 }, { 28501, 10, -4 }, { 35908, 10, -4 } }, z { { -5289, 10, -4 }, { 4171, 10, -4 }, { -16237, 10, -4 }, { -1779, 10, -4 }, { 305, 10, -3 }, { 3645, 10, -4 }, { 9699, 10, -4 }, { -885, 10, -4 }, { -4189, 10, -4 }, { -2624, 10, -4 }, { -23, 10, -2 }, { -232, 10, -4 }, { 416, 10, -4 }, { -2014, 10, -4 }, { 2481, 10, -4 }, { 2808, 10, -4 }, { 8525, 10, -4 }, { 755, 10, -4 }, { 11742, 10, -4 }, { 1499, 10, -3 }, { 1704, 10, -3 }, { -606, 10, -3 }, { -8344, 10, -4 }, { 3834, 10, -4 }, { -4312, 10, -4 }, { -465, 10, -4 }, { -9708, 10, -4 }, { -6634, 10, -4 }, { 4344, 10, -4 }, { 4942, 10, -4 }, { 4131, 10, -4 }, { 13365, 10, -4 }, { 16388, 10, -4 }, { -1525, 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 "03DAACE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437527, 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 { 35588, 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 { "10382601 240 17822001000652274000", "10465860 228 18334296453123488974", "10498660 4 18412829083732699997", "10608611 8 18411982438130025903", "10670039 82 18189628296867928980", "11715629 250 18411703213811059062", "12173636 292 18410012118078525447", "12251169 10 18044377128216781531", "12346645 44 18336824311870707218", "12403260 363 18124020244584988689", "12507560 40 18409733953978521067", "12596602 18 17025419265861561488", "12788726 201 16669946186287027266", "13140716 1 18262799558186365387", "13965767 371 17896878746883134221", "14123255 52 18341047514589579480", "14178342 30 18187085113081142902", "14466204 15 18340195397769296488", "15209294 21 18335135431940319424", "15442244 35 18263923241847937026", "15536298 74 18409731755356172686", "1741750 31 18341897380953196697", "17834072 32 18340208488412629425", "201361 129 18407755946014551882", "20510252 161 18341619230698028155", "20645477 56 18336551534118206013", "20671657 1 18265056821008436454", "21501502 16 18410289194724206295", "21524375 3 18123189005368161199", "22094290 62 18191867825321348979", "23402539 116 18053657264095375630", "23557571 272 18199762486185794436", "23558518 356 18259708912689819043", "23559900 14 18199746947548427498", "3524813 1 17986668370989853440", "474 4 17676494985721801766", "5104073 3 18335144159340148635", "7097593 13 17826220805356703067", "7364860 26 18411983546785827038", "74978 22 18337955567185237887", "7832392 63 18335987488821452430", "9981440 41 18263921201986255690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 877, 10, -2 }, { 321, 10, -2 }, { 87, 10, -2 }, { 34, 10, -1 }, { 3, 10, -1 }, { -1, 10, -1 }, { 559, 10, -2 }, { 147, 10, -2 }, { 33, 10, -2 }, { 35, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 697873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1971, 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, 28, 45, 128, 18, 40, 130, 132, 92, 9, 81, 39, 101, 7, 124, 54, 35, 113, 52, 77, 34, 4, 80, 129, 44, 12, 23, 55, 111, 76, 97, 108, 82, 13, 84, 59, 42, 8, 79, 37, 19, 73, 30, 91, 74, 36, 105, 41, 109, 94, 56, 21, 47, 85, 43, 104, 31, 25, 87, 98, 135, 96, 119, 125, 78, 69, 127, 70, 99, 63, 5, 24, 126, 51, 110, 121, 10, 38, 137, 26, 50, 75, 114, 53, 90, 107, 106, 115, 32, 33, 72, 120, 133, 116, 95, 61, 58, 68, 102, 134, 71, 15, 46, 103, 16, 123, 14, 60, 66, 62, 131, 67, 3, 122, 49, 65, 48, 88, 6, 117, 64, 86, 11, 100, 118, 93, 57, 2, 89, 17, 22, 20, 83, 112, 27, 29, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.09", "14 0.28", "15 -0.15", "16 -0.15", "18 0.63", "2 -0.43", "25 0.15", "26 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 0.34", "9 0.66" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 hydrophobe", "3 4 5 18 anion", "6 10 11 12 13 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }