PC-Compound ::= { id { id cid 6827930 }, 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 }, element { o, o, o, o, n, n, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 10, 11, 9, 10, 15, 6, 8, 21, 15, 25, 8, 9, 10, 13, 12, 12, 14, 17, 18, 19, 20, 22, 23, 24, 16, 26, 27, 28 }, order { single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 10, right 8, rtop 5, rbottom 13, parity any, 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, 28 }, conformers { { x { { 29932, 10, -4 }, { 2272, 10, -4 }, { 14328, 10, -4 }, { -36297, 10, -4 }, { -16016, 10, -4 }, { -28932, 10, -4 }, { 6992, 10, -4 }, { -5867, 10, -4 }, { 10442, 10, -4 }, { 17087, 10, -4 }, { 33528, 10, -4 }, { 24755, 10, -4 }, { -9926, 10, -4 }, { 482, 10, -2 }, { -3837, 10, -3 }, { -52126, 10, -4 }, { 27806, 10, -4 }, { -20672, 10, -4 }, { -7502, 10, -4 }, { -5559, 10, -4 }, { -14249, 10, -4 }, { 51567, 10, -4 }, { 50756, 10, -4 }, { 53767, 10, -4 }, { -30993, 10, -4 }, { -5163, 10, -3 }, { -56913, 10, -4 }, { -581, 10, -2 } }, y { { -8491, 10, -4 }, { 20837, 10, -4 }, { -24868, 10, -4 }, { 11476, 10, -4 }, { 289, 10, -3 }, { -1333, 10, -4 }, { -243, 10, -3 }, { -601, 10, -3 }, { 11929, 10, -4 }, { -12963, 10, -4 }, { 5125, 10, -4 }, { 14994, 10, -4 }, { -20455, 10, -4 }, { 7533, 10, -4 }, { 3557, 10, -4 }, { -1791, 10, -4 }, { 25371, 10, -4 }, { -22293, 10, -4 }, { -246, 10, -2 }, { -26421, 10, -4 }, { 1279, 10, -3 }, { 3994, 10, -4 }, { 18148, 10, -4 }, { 2132, 10, -4 }, { -7068, 10, -4 }, { -1208, 10, -3 }, { 4522, 10, -4 }, { -1687, 10, -4 } }, z { { 2264, 10, -4 }, { -4329, 10, -4 }, { 205, 10, -3 }, { 11801, 10, -4 }, { -4735, 10, -4 }, { -6157, 10, -4 }, { -1265, 10, -4 }, { -2509, 10, -4 }, { -2357, 10, -4 }, { 1128, 10, -4 }, { 1267, 10, -4 }, { -882, 10, -4 }, { -1485, 10, -4 }, { 2854, 10, -4 }, { 2641, 10, -4 }, { -286, 10, -4 }, { -1602, 10, -4 }, { -2367, 10, -4 }, { 8369, 10, -4 }, { -9576, 10, -4 }, { -5815, 10, -4 }, { 12651, 10, -4 }, { 2048, 10, -4 }, { -4871, 10, -4 }, { -14269, 10, -4 }, { -3969, 10, -4 }, { -782, 10, -3 }, { 8874, 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 "00682F9A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518662, 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 { 37092, 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 { "10465860 228 18128546976594920779", "10493431 412 18339358668813201848", "10967382 1 18409444782778819838", "10980938 120 18408040688933821486", "11471102 20 18408881828219129972", "12236239 1 17989204837557595589", "12251169 10 18409168839851816215", "12346645 6 18413108338116009486", "12644460 14 18187362095743615090", "13140716 1 18192145112868482984", "13380535 76 18409166644654484203", "14144814 61 18411136918320648665", "14251717 144 18409446977443862975", "14897335 6 18412824715687351151", "15196674 1 18338515235899436261", "15442244 35 18196937660609943227", "15536298 74 18272934886446258686", "16945 1 18336533954933004228", "17844478 74 17676202442456341381", "18186145 218 18342179916918652919", "200 152 18343293791571084087", "20279233 1 17168146728502232467", "20645477 70 18263914458935183687", "21267235 1 18411144635981468135", "21501502 16 18045783652469736230", "21524375 3 18342740749505996687", "22854114 59 18334858320676573389", "23184049 59 18409168804996186173", "23402539 116 18060412556204362573", "23402655 69 18342167852619327637", "2748010 2 17904187149422932516", "33824 294 18334011670695244259", "449060 62 18413107251716006762", "474 4 18409167752792703577", "5104073 3 18337387270002438410", "528886 8 18337944688533775890", "53655031 270 18413388726682343392", "53812653 166 18411415150597063914", "58807428 26 18263343915711574994", "7364860 26 18271244915805648678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 851, 10, -2 }, { 197, 10, -2 }, { 72, 10, -2 }, { 539, 10, -2 }, { 71, 10, -2 }, { 6, 10, -2 }, { -225, 10, -2 }, { 13, 10, -1 }, { -74, 10, -2 }, { 2, 10, -2 }, { 29, 10, -2 }, { -11, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 612105, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1673, 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 { 2, 6, 10, 3, 9, 8, 7, 5, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.23", "10 0.71", "11 -0.06", "12 -0.14", "13 0.14", "14 0.14", "15 0.57", "16 0.06", "17 0.15", "2 -0.57", "21 0.4", "25 0.37", "3 -0.57", "4 -0.57", "5 -0.52", "6 -0.41", "7 0.03", "8 -0.04", "9 0.54" } }, { 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 { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 anion", "6 1 7 9 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 38 } }