PC-Compounds ::= { { id { id cid 64542453 }, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 11, 14, 18, 16, 19, 6, 15, 24, 7, 9, 7, 8, 20, 11, 21, 22, 23, 10, 12, 13, 25, 14, 26, 17, 27, 16, 28, 29, 30, 17, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, 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 { { -14391, 10, -4 }, { 29863, 10, -4 }, { 46316, 10, -4 }, { -44003, 10, -4 }, { -17802, 10, -4 }, { -42069, 10, -4 }, { -30242, 10, -4 }, { -41735, 10, -4 }, { -8697, 10, -4 }, { 5484, 10, -4 }, { -30407, 10, -4 }, { 10939, 10, -4 }, { 13742, 10, -4 }, { 24652, 10, -4 }, { -50205, 10, -4 }, { 32909, 10, -4 }, { 27454, 10, -4 }, { 3415, 10, -3 }, { 54043, 10, -4 }, { -51026, 10, -4 }, { -3339, 10, -3 }, { -40506, 10, -4 }, { -51036, 10, -4 }, { -50136, 10, -4 }, { -38862, 10, -4 }, { 4645, 10, -4 }, { 101, 10, -2 }, { -60047, 10, -4 }, { -51664, 10, -4 }, { -43933, 10, -4 }, { 3325, 10, -3 }, { 3812, 10, -3 }, { 4207, 10, -3 }, { 25722, 10, -4 }, { 6446, 10, -3 }, { 51165, 10, -4 }, { 5373, 10, -3 } }, y { { -21874, 10, -4 }, { 21582, 10, -4 }, { -745, 10, -4 }, { 9355, 10, -4 }, { 2118, 10, -4 }, { 5634, 10, -4 }, { -2942, 10, -4 }, { 18615, 10, -4 }, { -6993, 10, -4 }, { -5344, 10, -4 }, { -15786, 10, -4 }, { 7449, 10, -4 }, { -16547, 10, -4 }, { 9039, 10, -4 }, { -1571, 10, -4 }, { -2164, 10, -4 }, { -14958, 10, -4 }, { 27839, 10, -4 }, { -12706, 10, -4 }, { 291, 10, -4 }, { 2508, 10, -3 }, { 1629, 10, -3 }, { 24295, 10, -4 }, { 17486, 10, -4 }, { -21729, 10, -4 }, { 16293, 10, -4 }, { -26765, 10, -4 }, { -4116, 10, -4 }, { 137, 10, -3 }, { -10542, 10, -4 }, { -241, 10, -2 }, { 3772, 10, -3 }, { 21983, 10, -4 }, { 29076, 10, -4 }, { -9707, 10, -4 }, { -18774, 10, -4 }, { -18376, 10, -4 } }, z { { 9795, 10, -4 }, { -277, 10, -3 }, { -4615, 10, -4 }, { -12302, 10, -4 }, { 797, 10, -4 }, { 1896, 10, -4 }, { 4027, 10, -4 }, { 10274, 10, -4 }, { 3424, 10, -4 }, { 1351, 10, -4 }, { 9044, 10, -4 }, { 273, 10, -4 }, { 424, 10, -4 }, { -173, 10, -3 }, { -19507, 10, -4 }, { -2659, 10, -4 }, { -1582, 10, -4 }, { 931, 10, -3 }, { -545, 10, -3 }, { 5383, 10, -4 }, { 7317, 10, -4 }, { 20913, 10, -4 }, { 9138, 10, -4 }, { -12882, 10, -4 }, { 12211, 10, -4 }, { 996, 10, -4 }, { 904, 10, -4 }, { -1543, 10, -3 }, { -29953, 10, -4 }, { -19584, 10, -4 }, { -2265, 10, -4 }, { 6828, 10, -4 }, { 14085, 10, -4 }, { 16184, 10, -4 }, { -6999, 10, -4 }, { -14102, 10, -4 }, { 3916, 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 "03D8D6F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594126, 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 { 35526, 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 { "10608611 8 18336833094682915987", "11089746 13 18413383233476940654", "11405975 8 18408327708908477602", "11471102 20 18411138022243398814", "11543360 7 17489582394361924991", "11595378 159 14924213911354244404", "12236239 1 17418372480369996959", "12403259 415 18186519917223614813", "12500047 106 18041000656519543707", "12507560 40 18265059196336159482", "12616971 3 17704079503469626891", "12969540 114 17677031491999769791", "14347329 18 16878774985792179581", "14848178 96 18336545014068271948", "15099037 51 18410578357771387766", "15196674 1 18337116756103987258", "18186145 218 18260551112799731763", "19433438 15 17489593346507736049", "200 152 17846499218645441635", "20281475 54 7925913668926137209", "20645477 56 18040720260196438947", "20645477 70 18201445800149815974", "20681677 76 18267022936803601035", "21033648 144 18409443713163424765", "21033648 29 17676479528377662029", "21065198 57 18337679714663401442", "21065201 7 17676488405615932106", "21267235 1 18337407005572744475", "21452121 103 18271521005304697200", "21709351 56 18201718422924428173", "22943178 12 18263370346312566754", "231179 274 17749105569504792723", "23402539 116 18060137596381725229", "23402655 69 18412546487537065847", "23557571 272 17676494973043004935", "23559900 14 18410577310163085168", "335352 9 18337398149618887206", "3545911 37 18259990370707621747", "4028521 119 18113893854204415743", "4214541 1 18335990821816463267", "495365 180 18272077340501664514", "5104073 3 18335145331634053506", "59027123 10 18060416915553917829", "59124914 9 18192154802430923033", "59755656 520 18261396616468567395", "633830 44 18411981372967431215", "7471813 234 17561080289705442280", "9709674 26 18342186543911272391", "9971528 1 18130506345450397058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 1105, 10, -2 }, { 24, 10, -1 }, { 114, 10, -2 }, { 56, 10, -2 }, { 88, 10, -2 }, { 33, 10, -2 }, { 218, 10, -2 }, { 313, 10, -2 }, { -133, 10, -2 }, { -83, 10, -2 }, { 154, 10, -2 }, { 4, 10, -2 }, { 77, 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 { 770633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 29, 24, 5, 17, 32, 2, 37, 15, 36, 16, 33, 10, 31, 23, 8, 34, 35, 13, 21, 19, 30, 11, 9, 18, 14, 27, 4, 3, 7, 12, 22, 20, 25, 6, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.05", "11 -0.11", "12 -0.15", "13 -0.15", "14 0.08", "15 0.27", "16 0.08", "17 -0.15", "18 0.28", "19 0.28", "2 -0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "31 0.15", "4 -0.9", "5 -0.57", "6 0.45", "7 0.05", "9 0.33" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 7 9 11 rings", "6 10 12 13 14 16 17 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 1 } } }