PC-Compounds ::= { { id { id cid 9568644 }, 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 }, element { s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 11, 14, 17, 11, 13, 12, 6, 7, 18, 19, 8, 20, 21, 9, 22, 23, 9, 10, 11, 12, 14, 24, 15, 16, 25, 17, 26, 27 }, order { single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 3, ltop -1, lbottom 11, right 13, rtop 14, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { 12769, 10, -4 }, { -37437, 10, -4 }, { -8172, 10, -4 }, { 7173, 10, -4 }, { 48221, 10, -4 }, { 40186, 10, -4 }, { 40862, 10, -4 }, { 26876, 10, -4 }, { 27403, 10, -4 }, { 13922, 10, -4 }, { 51, 10, -2 }, { 10206, 10, -4 }, { -15955, 10, -4 }, { -30638, 10, -4 }, { -38393, 10, -4 }, { -51621, 10, -4 }, { -50502, 10, -4 }, { 58723, 10, -4 }, { 47996, 10, -4 }, { 44688, 10, -4 }, { 3983, 10, -3 }, { 40834, 10, -4 }, { 4556, 10, -3 }, { -11957, 10, -4 }, { -35318, 10, -4 }, { -60819, 10, -4 }, { -57662, 10, -4 } }, y { { 18263, 10, -4 }, { 3903, 10, -4 }, { 2045, 10, -4 }, { -32464, 10, -4 }, { 4976, 10, -4 }, { -788, 10, -3 }, { 17026, 10, -4 }, { -235, 10, -3 }, { 11228, 10, -4 }, { -7478, 10, -4 }, { 2745, 10, -4 }, { -21235, 10, -4 }, { 3165, 10, -4 }, { 2626, 10, -4 }, { 1031, 10, -4 }, { 1317, 10, -4 }, { 3083, 10, -4 }, { 4341, 10, -4 }, { 6248, 10, -4 }, { -12798, 10, -4 }, { -14898, 10, -4 }, { 25765, 10, -4 }, { 19596, 10, -4 }, { 4563, 10, -4 }, { -201, 10, -4 }, { 354, 10, -4 }, { 3917, 10, -4 } }, z { { 5421, 10, -4 }, { -12749, 10, -4 }, { 7874, 10, -4 }, { 404, 10, -4 }, { -7358, 10, -4 }, { -3601, 10, -4 }, { -708, 10, -4 }, { -121, 10, -4 }, { 1432, 10, -4 }, { 2007, 10, -4 }, { 5137, 10, -4 }, { 1123, 10, -4 }, { -2452, 10, -4 }, { -1321, 10, -4 }, { 952, 10, -3 }, { 4493, 10, -4 }, { -9101, 10, -4 }, { -4345, 10, -4 }, { -18264, 10, -4 }, { 5085, 10, -4 }, { -11979, 10, -4 }, { -7277, 10, -4 }, { 8841, 10, -4 }, { -12682, 10, -4 }, { 19804, 10, -4 }, { 10079, 10, -4 }, { -17147, 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 "0092018400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 350329, 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 { 30627, 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 { "10366900 7 18408037421080972377", "10693767 8 18059293137409178990", "11471102 20 18411699885248412304", "11796584 16 14405193845498733588", "12236239 1 17561368374314879433", "12730499 353 18334299760269633611", "13836976 161 18408325497021406014", "13862211 1 18340768127278698210", "14251717 144 18412824664105415618", "14911166 2 18341339959208241252", "15375358 24 17967532363793924635", "15885798 251 9943535106634269790", "17834072 33 17917708032978029525", "18186145 218 18342452677158949384", "19784866 240 14979417066729431836", "200 152 18202565064416549801", "20344682 1 17894912927397813724", "204376 136 18336830878453625131", "20645477 70 18335700498901343098", "21054139 6 18270949258799538575", "21618674 57 12823302295037150399", "22289505 5 18262788563233728557", "22713019 99 18272379650707710182", "231179 274 17967246498822664592", "23402655 69 18341328920746839973", "23557571 272 16950846899609261367", "23559900 14 16878226377150978610", "25 1 18410011039556489178", "2871803 45 18340769251932116004", "29717793 49 17346599651533673637", "3060560 45 18410571790808304510", "3071541 37 18335140860789667554", "33824 294 18408886217792095322", "3759504 43 17968101988105860258", "4047638 21 18040436603107310104", "4072396 5 18261377932964879482", "4990 188 17775291564254392588", "633830 44 18201726158123747709", "81539 233 18187081737110377738", "8272917 22 18269839727155037175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33787, 10, -2 }, { 107, 10, -1 }, { 198, 10, -2 }, { 91, 10, -2 }, { 845, 10, -2 }, { 16, 10, -1 }, { -8, 10, -2 }, { -271, 10, -2 }, { -224, 10, -2 }, { -191, 10, -2 }, { 18, 10, -2 }, { 62, 10, -2 }, { -11, 10, -2 }, { 15, 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 { 730119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1878, 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, 7, 8, 3, 2, 6, 5, 4 } } } } }, 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 -0.08", "10 0.02", "11 0.17", "12 0.54", "13 0.47", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.01", "2 -0.28", "24 0.06", "25 0.15", "26 0.15", "27 0.15", "3 -0.58", "4 -0.56", "6 0.18", "7 0.18", "8 -0.18", "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 { 26, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 8 9 10 11 rings", "5 2 14 15 16 17 rings", "5 5 6 7 8 9 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }