PC-Compounds ::= { { id { id cid 122056 }, 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 }, element { i, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 19, 12, 16, 15, 34, 15, 21, 35, 8, 29, 30, 8, 9, 22, 23, 15, 24, 10, 11, 13, 25, 14, 26, 13, 14, 27, 28, 17, 18, 19, 31, 20, 32, 21, 21, 33 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 15, below 24, parity clockwise, 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, 35 }, conformers { { x { { 28868, 10, -4 }, { 16691, 10, -4 }, { -26556, 10, -4 }, { -46311, 10, -4 }, { 53313, 10, -4 }, { -56411, 10, -4 }, { -38066, 10, -4 }, { -41991, 10, -4 }, { -23397, 10, -4 }, { -14391, 10, -4 }, { -19259, 10, -4 }, { 348, 10, -3 }, { -855, 10, -4 }, { -5723, 10, -4 }, { -38778, 10, -4 }, { 25825, 10, -4 }, { 23451, 10, -4 }, { 3709, 10, -3 }, { 32653, 10, -4 }, { 46292, 10, -4 }, { 44074, 10, -4 }, { -40642, 10, -4 }, { -43842, 10, -4 }, { -37052, 10, -4 }, { -17673, 10, -4 }, { -26345, 10, -4 }, { 6051, 10, -4 }, { -2403, 10, -4 }, { -59004, 10, -4 }, { -61371, 10, -4 }, { 14685, 10, -4 }, { 38823, 10, -4 }, { 5514, 10, -3 }, { -24605, 10, -4 }, { 60476, 10, -4 } }, y { { 30017, 10, -4 }, { -2092, 10, -3 }, { 22081, 10, -4 }, { 22318, 10, -4 }, { 19819, 10, -4 }, { 4574, 10, -4 }, { -8322, 10, -4 }, { 4456, 10, -4 }, { -11693, 10, -4 }, { -6632, 10, -4 }, { -19785, 10, -4 }, { -17889, 10, -4 }, { -9752, 10, -4 }, { -22904, 10, -4 }, { 17013, 10, -4 }, { -1062, 10, -3 }, { 147, 10, -3 }, { -12693, 10, -4 }, { 11842, 10, -4 }, { -2323, 10, -4 }, { 9945, 10, -4 }, { -7481, 10, -4 }, { -16901, 10, -4 }, { 5088, 10, -4 }, { -351, 10, -4 }, { -23716, 10, -4 }, { -5896, 10, -4 }, { -29236, 10, -4 }, { -3466, 10, -4 }, { 3413, 10, -4 }, { 2884, 10, -4 }, { -22237, 10, -4 }, { -396, 10, -3 }, { 30254, 10, -4 }, { 16551, 10, -4 } }, z { { 15021, 10, -4 }, { 2169, 10, -4 }, { -203, 10, -4 }, { -11349, 10, -4 }, { -4093, 10, -4 }, { 6987, 10, -4 }, { -2944, 10, -4 }, { 4636, 10, -4 }, { -1572, 10, -4 }, { -10794, 10, -4 }, { 8878, 10, -4 }, { 938, 10, -4 }, { -9529, 10, -4 }, { 10142, 10, -4 }, { -3285, 10, -4 }, { 667, 10, -4 }, { 6951, 10, -4 }, { -7087, 10, -4 }, { 5428, 10, -4 }, { -8611, 10, -4 }, { -2353, 10, -4 }, { -13591, 10, -4 }, { 777, 10, -4 }, { 14401, 10, -4 }, { -19024, 10, -4 }, { 1611, 10, -3 }, { -16982, 10, -4 }, { 18325, 10, -4 }, { 12696, 10, -4 }, { -1848, 10, -4 }, { 1322, 10, -3 }, { -11968, 10, -4 }, { -14708, 10, -4 }, { -5263, 10, -4 }, { -9802, 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 "0001DCC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593601, 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 { 50803, 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 { "10498660 4 18410007715251977317", "11595378 159 16950555554513211821", "12363563 72 11455888104622029430", "12403259 415 18261680268571444101", "12596602 18 15864362375535332553", "12769317 202 18340761555345180586", "13402501 40 18410856555461451508", "13878862 14 17681809853480205773", "14466204 15 18339914906133783546", "14787075 74 18410291415754762619", "14848178 5 9007050254089201453", "14848178 96 18336539434963432589", "14931854 50 18272651199424909788", "15209294 21 18114464483264365943", "15210252 30 18335146436037545804", "15238133 3 18336817620617290842", "15295992 7 18409166636381002746", "17868525 174 17682101189311580298", "21033648 29 18260823791831658913", "21475661 188 18410848875996421360", "21652331 79 18410293588675865885", "21864079 5 18339909511042962240", "221357 26 18201721738612923460", "22289505 5 18273500070352327740", "23227448 37 18341328976697232103", "23402655 69 18131635616711557222", "23557571 272 17971477552858636794", "23559900 14 18199182889129700290", "26918003 58 11386633144380523310", "2838139 119 18201146685636964325", "4028521 119 18413389821772156507", "474 4 18260267473017228583", "5104073 3 17968095343649178554", "633830 44 18409722937466801350", "6442390 28 18187088342670073130", "76465 3 10303821964474878614", "7808743 9 18188493609193747236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41565, 10, -2 }, { 1132, 10, -2 }, { 316, 10, -2 }, { 116, 10, -2 }, { 28, 10, -1 }, { 17, 10, -1 }, { -1, 10, -1 }, { 681, 10, -2 }, { 157, 10, -2 }, { -58, 10, -2 }, { -75, 10, -2 }, { -7, 10, -2 }, { 18, 10, -2 }, { 158, 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 { 867022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2394, 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, 18, 33, 30, 27, 12, 11, 43, 8, 55, 19, 31, 52, 47, 3, 49, 29, 32, 46, 2, 24, 48, 14, 34, 10, 23, 7, 44, 41, 42, 37, 50, 35, 54, 17, 26, 4, 22, 36, 9, 5, 39, 28, 20, 21, 53, 6, 40, 15, 13, 45, 38, 51, 25, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.66", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.17", "20 -0.15", "21 0.08", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.36", "3 -0.65", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "35 0.45", "4 -0.57", "5 -0.53", "6 -0.99", "7 0.14", "8 0.33", "9 -0.14" } }, { 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 { 5, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 15 anion", "6 16 17 18 19 20 21 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }