PC-Compounds ::= { { id { id cid 3050432 }, 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 }, element { o, o, n, 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, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 7, 13, 13, 13, 31, 32, 5, 6, 7, 14, 8, 15, 16, 9, 17, 18, 11, 19, 10, 20, 21, 10, 22, 23, 24, 25, 12, 26, 27, 28, 29, 30 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 4, bottom 11, 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 }, conformers { { x { { 11948, 10, -4 }, { 3297, 10, -3 }, { 29838, 10, -4 }, { -8424, 10, -4 }, { -13018, 10, -4 }, { -14062, 10, -4 }, { 6824, 10, -4 }, { -28224, 10, -4 }, { -29266, 10, -4 }, { -33798, 10, -4 }, { 12511, 10, -4 }, { 7149, 10, -4 }, { 25552, 10, -4 }, { -1255, 10, -3 }, { -863, 10, -3 }, { -9903, 10, -4 }, { -11288, 10, -4 }, { -9771, 10, -4 }, { 9773, 10, -4 }, { -31108, 10, -4 }, { -32678, 10, -4 }, { -3378, 10, -3 }, { -32874, 10, -4 }, { -44746, 10, -4 }, { -30482, 10, -4 }, { 23407, 10, -4 }, { 11003, 10, -4 }, { 8064, 10, -4 }, { -3309, 10, -4 }, { 12883, 10, -4 }, { 233, 10, -2 }, { 39671, 10, -4 } }, y { { -7452, 10, -4 }, { -403, 10, -3 }, { -16513, 10, -4 }, { 4307, 10, -4 }, { 3579, 10, -4 }, { -7452, 10, -4 }, { 4624, 10, -4 }, { 2714, 10, -4 }, { -83, 10, -2 }, { -8932, 10, -4 }, { 16525, 10, -4 }, { 29806, 10, -4 }, { -8877, 10, -4 }, { 1343, 10, -3 }, { -5138, 10, -4 }, { 12429, 10, -4 }, { -6403, 10, -4 }, { -16932, 10, -4 }, { 5227, 10, -4 }, { 1582, 10, -4 }, { 12095, 10, -4 }, { 441, 10, -4 }, { -17145, 10, -4 }, { -8848, 10, -4 }, { -18397, 10, -4 }, { 16852, 10, -4 }, { 15617, 10, -4 }, { 30506, 10, -4 }, { 31385, 10, -4 }, { 38055, 10, -4 }, { -20298, 10, -4 }, { -18592, 10, -4 } }, z { { -776, 10, -4 }, { 7961, 10, -4 }, { -11093, 10, -4 }, { 3892, 10, -4 }, { -10734, 10, -4 }, { 11981, 10, -4 }, { 4747, 10, -4 }, { -11829, 10, -4 }, { 10847, 10, -4 }, { -3706, 10, -4 }, { -2976, 10, -4 }, { 2205, 10, -4 }, { -519, 10, -4 }, { 838, 10, -3 }, { -15745, 10, -4 }, { -16364, 10, -4 }, { 22538, 10, -4 }, { 8503, 10, -4 }, { 15309, 10, -4 }, { -22341, 10, -4 }, { -829, 10, -3 }, { 15701, 10, -4 }, { 16218, 10, -4 }, { -4168, 10, -4 }, { -815, 10, -3 }, { -1803, 10, -4 }, { -13786, 10, -4 }, { 1309, 10, -3 }, { -575, 10, -4 }, { -2161, 10, -4 }, { -17864, 10, -4 }, { -12469, 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 "002E8BC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 194057, 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 { 20297, 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 { "1 1 17977665642970172884", "10465860 250 18041261202547369488", "107287 299 17972888230503130877", "12138202 78 18262234555217516437", "12759256 9 18270676588421011464", "12932764 1 17603864537673193579", "13296908 3 18341048519374725374", "15219456 202 18042400399367245297", "15477762 27 18342451586258374815", "16945 1 18269280225622537081", "18380122 1 17536597666100261409", "20201158 50 18261106365950576307", "20339313 130 18341619230159938208", "20361792 2 18272655614639954574", "20645477 70 18338791347010880495", "20671657 53 18409729547383955162", "20711985 327 18131071536923222100", "20711985 344 17978792311802313888", "20871998 22 18342461404796050510", "21061003 4 18411707564475747395", "21524375 3 17399513919134917328", "22802520 49 18040995180794560581", "23559900 14 17823120264977179714", "2748010 2 17605554560143866651", "6049 1 17822576118058270385", "7364860 26 18268992175051156128", "77492 1 17274828003469711449", "81228 2 18050286973104048264" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 525, 10, -2 }, { 203, 10, -2 }, { 119, 10, -2 }, { 37, 10, -2 }, { 165, 10, -2 }, { 6, 10, -2 }, { -268, 10, -2 }, { 5, 10, -1 }, { -154, 10, -2 }, { 0, 10, 0 }, { 49, 10, -2 }, { -21, 10, -2 }, { 72, 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 { 491158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 14, 3, 2, 5, 24, 17, 22, 9, 16, 21, 7, 8, 6, 20, 13, 19, 12, 11, 4, 23, 15, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.43", "13 0.78", "2 -0.57", "3 -0.8", "31 0.37", "32 0.37", "7 0.28" } }, { 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 { 52, 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 { "4", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 13, 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 2 } } }