PC-Compound ::= { id { id cid 754730 }, 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 }, element { cl, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 4, 5, 7, 5, 11, 9, 6, 8, 9, 10, 12, 13, 14, 19, 11, 20, 15, 21, 22, 23, 16, 24, 17, 25, 26, 27, 28, 18, 29, 18, 30 }, order { single, single, single, single, single, double, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 57839, 10, -4 }, { -21403, 10, -4 }, { -10517, 10, -4 }, { -1824, 10, -3 }, { -9887, 10, -4 }, { 802, 10, -4 }, { -3417, 10, -3 }, { 14532, 10, -4 }, { -4927, 10, -4 }, { -35247, 10, -4 }, { -22395, 10, -4 }, { -46168, 10, -4 }, { 2126, 10, -3 }, { 21266, 10, -4 }, { -23361, 10, -4 }, { 3464, 10, -3 }, { 34645, 10, -4 }, { 41333, 10, -4 }, { 17, 10, -4 }, { -44696, 10, -4 }, { -46193, 10, -4 }, { -55526, 10, -4 }, { -46188, 10, -4 }, { 16197, 10, -4 }, { 16206, 10, -4 }, { -18332, 10, -4 }, { -18409, 10, -4 }, { -33755, 10, -4 }, { 39724, 10, -4 }, { 39734, 10, -4 } }, y { { -7625, 10, -4 }, { 8429, 10, -4 }, { -13062, 10, -4 }, { 21678, 10, -4 }, { 536, 10, -4 }, { 9205, 10, -4 }, { 2628, 10, -4 }, { 5144, 10, -4 }, { 21976, 10, -4 }, { -1075, 10, -3 }, { -18358, 10, -4 }, { 11611, 10, -4 }, { 315, 10, -3 }, { 317, 10, -3 }, { -33411, 10, -4 }, { -792, 10, -4 }, { -773, 10, -4 }, { -2756, 10, -4 }, { 31589, 10, -4 }, { -16018, 10, -4 }, { 18, 10, -1 }, { 5917, 10, -4 }, { 18002, 10, -4 }, { 4636, 10, -4 }, { 4672, 10, -4 }, { -37347, 10, -4 }, { -37333, 10, -4 }, { -3679, 10, -3 }, { -23, 10, -2 }, { -2265, 10, -4 } }, z { { 0, 10, 0 }, { 2, 10, -4 }, { -3, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 5, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 1208, 10, -3 }, { -1208, 10, -3 }, { -6, 10, -4 }, { 1208, 10, -3 }, { -12081, 10, -4 }, { -1, 10, -4 }, { 7, 10, -4 }, { -4, 10, -4 }, { 8891, 10, -4 }, { -5, 10, -4 }, { -8895, 10, -4 }, { 21591, 10, -4 }, { -2159, 10, -3 }, { 8876, 10, -4 }, { -8937, 10, -4 }, { 37, 10, -4 }, { 21568, 10, -4 }, { -21569, 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 "000B842A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 450976, 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 { 25499, 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 18186797006611734371", "10366900 7 17704070677253902280", "10616163 171 18409731772520535874", "11046707 91 18409449210737153610", "11796584 16 18341616988973500030", "12236239 1 17748829596718798388", "12346177 29 18272363222257602951", "12403814 3 17313100835354956757", "12553582 1 18334566975522307355", "13103583 49 17609538073987394915", "13140716 1 18268715076993987665", "13288520 33 18411139104717452252", "13296908 3 18268709578992580928", "13538477 17 18187364350137006924", "13544592 145 18059304166414935982", "13862211 1 18411136978925353751", "14115302 16 18334862722701722836", "14386348 63 17846782897214519462", "15042514 8 18336833078146982235", "15099037 51 18409729552254052405", "15375358 24 17989205945068366340", "16752209 62 18261940878481057489", "16945 1 18410573985605333157", "17804303 29 18341612637480058529", "18186145 218 15574712542830676460", "19049666 15 17630616617565209644", "19141452 34 18060702827311219927", "19862831 5 17458063781039158092", "200 152 16588024589419618860", "20028762 73 18057047016091079575", "20279233 1 17775570831739193350", "20510252 161 18128535972710023241", "20600515 1 18342748420043878428", "20645476 183 17531251668777878539", "20681677 155 18260830397306269858", "21267235 1 18335989748175002427", "21634736 98 18115029743904657780", "23175994 123 17060340708452205496", "23184049 29 18050282862893815507", "232386 152 18336546126448301998", "23366157 5 17899131903817093485", "23402539 116 18342450422448877333", "23557571 272 18272653471609594170", "23559900 14 18341893009246376840", "26918003 58 17203325602684765922", "2748010 2 18123463045550689173", "3084891 72 18340486677907760855", "335352 9 18410573977099853493", "465052 167 17970086628453935227", "474 4 17024605605892940724", "5104073 3 18341051916656882064", "5385378 56 18124042226681472617", "559249 180 18187359883614008562", "568465 68 17275110565231552982", "5902787 121 18338513165672452160", "602551 16 18412541016350091538", "67856867 119 18188776184125619900", "7364860 26 17910114942699408617", "77492 1 17676207957394783048", "81228 2 17844268257944940441", "8809292 202 18412545435285779075", "9709674 26 18199742725215143787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35736, 10, -2 }, { 939, 10, -2 }, { 23, 10, -1 }, { 94, 10, -2 }, { 706, 10, -2 }, { 131, 10, -2 }, { 0, 10, 0 }, { 19, 10, -1 }, { 0, 10, 0 }, { -303, 10, -2 }, { 0, 10, 0 }, { 94, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 775647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1974, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 -0.18", "10 -0.14", "11 0.37", "12 0.14", "13 -0.15", "14 -0.15", "15 0.06", "16 -0.15", "17 -0.15", "18 0.18", "19 0.15", "2 0.6", "20 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.58", "30 0.15", "4 -0.71", "5 -0.03", "6 -0.05", "7 -0.17", "8 0.05", "9 0.14" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 3 acceptor", "1 4 acceptor", "5 2 4 5 6 9 rings", "6 2 3 5 7 10 11 rings", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }