PC-Compounds ::= { { id { id cid 53015573 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 14, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 16, 13, 17, 6, 13, 23, 8, 17, 19, 7, 12, 20, 18, 21, 22, 10, 11, 11, 13, 14, 15, 24, 25, 26, 27, 15, 28, 29, 17, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 12, below 20, 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, 35, 36, 37 }, conformers { { x { { -3361, 10, -3 }, { 20391, 10, -4 }, { -53229, 10, -4 }, { 30385, 10, -4 }, { -30001, 10, -4 }, { 43839, 10, -4 }, { 5425, 10, -3 }, { -17884, 10, -4 }, { 6524, 10, -4 }, { -18234, 10, -4 }, { -5284, 10, -4 }, { 46045, 10, -4 }, { 19391, 10, -4 }, { 5998, 10, -4 }, { -6341, 10, -4 }, { -42895, 10, -4 }, { -42606, 10, -4 }, { 52439, 10, -4 }, { -29179, 10, -4 }, { 44934, 10, -4 }, { 64316, 10, -4 }, { 53672, 10, -4 }, { 28916, 10, -4 }, { -4497, 10, -4 }, { 56114, 10, -4 }, { 38858, 10, -4 }, { 44798, 10, -4 }, { 149, 10, -2 }, { -6568, 10, -4 }, { -53267, 10, -4 }, { -38884, 10, -4 }, { 42923, 10, -4 }, { 6046, 10, -3 }, { 52778, 10, -4 }, { -39113, 10, -4 }, { -23894, 10, -4 }, { -24024, 10, -4 } }, y { { -21733, 10, -4 }, { 17816, 10, -4 }, { 9906, 10, -4 }, { 111, 10, -4 }, { 9047, 10, -4 }, { 5385, 10, -4 }, { -5874, 10, -4 }, { 1266, 10, -4 }, { 16, 10, -4 }, { -12788, 10, -4 }, { 7489, 10, -4 }, { 14304, 10, -4 }, { 6753, 10, -4 }, { -13846, 10, -4 }, { -20242, 10, -4 }, { -9407, 10, -4 }, { 3848, 10, -4 }, { -15062, 10, -4 }, { 23013, 10, -4 }, { 11562, 10, -4 }, { -1534, 10, -4 }, { -11925, 10, -4 }, { -8394, 10, -4 }, { 18323, 10, -4 }, { 18605, 10, -4 }, { 22571, 10, -4 }, { 868, 10, -3 }, { -20053, 10, -4 }, { -31116, 10, -4 }, { -12789, 10, -4 }, { -8138, 10, -4 }, { -20448, 10, -4 }, { -22508, 10, -4 }, { -9387, 10, -4 }, { 27381, 10, -4 }, { 23665, 10, -4 }, { 28843, 10, -4 } }, z { { -93, 10, -4 }, { 8251, 10, -4 }, { -268, 10, -4 }, { -2899, 10, -4 }, { 1237, 10, -4 }, { -2703, 10, -4 }, { -2237, 10, -4 }, { 938, 10, -4 }, { 1876, 10, -4 }, { 337, 10, -4 }, { 1771, 10, -4 }, { -14876, 10, -4 }, { 2661, 10, -4 }, { 1279, 10, -4 }, { 567, 10, -4 }, { -914, 10, -3 }, { -1994, 10, -4 }, { 9777, 10, -4 }, { 5517, 10, -4 }, { 6296, 10, -4 }, { -1899, 10, -4 }, { -11372, 10, -4 }, { -824, 10, -3 }, { 218, 10, -3 }, { -14803, 10, -4 }, { -15043, 10, -4 }, { -24199, 10, -4 }, { 1683, 10, -4 }, { 265, 10, -4 }, { -10014, 10, -4 }, { -19251, 10, -4 }, { 9343, 10, -4 }, { 10044, 10, -4 }, { 19132, 10, -4 }, { 6885, 10, -4 }, { 15081, 10, -4 }, { -2178, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0328F41500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 497366, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30464, 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 { "10062212 137 18411694387927955466", "11315181 36 17846785122234341304", "12107183 9 17831013529782055514", "12236239 1 18040154019612143173", "12390115 104 17915477012522707961", "12403259 226 18200023087969716689", "13073987 5 18409448128748202194", "13167823 11 18334294275580721498", "13862211 1 18412538795477576338", "15099037 51 18413388739393003078", "15183329 4 18408040697887824646", "15196674 1 18411698832849361058", "17804303 29 18342176712593462136", "17834072 33 18261111893889750422", "17870717 6 18059592298575040572", "1813 80 12679189344264618736", "18186145 218 18339911701824598477", "200 152 17060621122402980599", "21267235 1 18340208591876868855", "21637258 2 15338827738362036007", "23175994 123 16773802514643805873", "23366157 5 18044098951485317066", "23402539 116 18343858922740261253", "23557571 272 18200040663234413207", "23559900 14 18272364321800898760", "25147074 1 18267573625216508779", "300161 21 18335701676555572092", "3004659 81 18408043997024029582", "32948 21 18410574002679590524", "335352 9 18412823577921866645", "351380 180 18273210915256718852", "4214541 1 18410856559856171356", "4990 188 18060704991620997468", "5104073 3 18341050808571046562", "559249 180 18410288073927724114", "573450 72 18410006624720440682", "59755656 215 18341612560260272711", "59755656 520 17749385971552511251", "6138700 20 18268713818917326998", "633830 44 17313101986242629058", "67856867 119 18263360447262405156", "9709674 26 18053658354637163003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37316, 10, -2 }, { 1189, 10, -2 }, { 22, 10, -1 }, { 89, 10, -2 }, { 796, 10, -2 }, { 14, 10, -2 }, { 13, 10, -2 }, { -26, 10, -2 }, { 156, 10, -2 }, { -102, 10, -2 }, { -24, 10, -2 }, { 63, 10, -2 }, { -13, 10, -2 }, { -124, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 763657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 40, 43, 1, 28, 48, 34, 10, 27, 31, 23, 36, 24, 45, 14, 18, 20, 30, 50, 13, 35, 4, 51, 2, 41, 19, 5, 49, 25, 47, 16, 11, 12, 52, 8, 38, 15, 7, 22, 32, 44, 9, 37, 46, 6, 21, 39, 33, 42, 26, 29, 17 } } } } }, 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 -0.33", "10 0.1", "11 -0.15", "13 0.54", "14 -0.15", "15 -0.15", "16 0.29", "17 0.57", "19 0.3", "2 -0.57", "23 0.37", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.73", "5 -0.48", "6 0.3", "8 0.12", "9 0.09" } }, { 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 { 46, 10, -1 } }, { 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 { "6", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 1 5 8 10 16 17 rings", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 19, 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 4 } } }