PC-Compounds ::= { { id { id cid 31513 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 6, 23, 11, 15, 12, 16, 13, 27, 8, 14, 22, 7, 8, 17, 9, 10, 18, 19, 12, 20, 11, 21, 13, 13, 24, 25, 26, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 17, 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 }, conformers { { x { { 19851, 10, -4 }, { -15803, 10, -4 }, { -23725, 10, -4 }, { -32716, 10, -4 }, { 30327, 10, -4 }, { 19806, 10, -4 }, { 5928, 10, -4 }, { 29803, 10, -4 }, { -2559, 10, -4 }, { 1436, 10, -4 }, { -11542, 10, -4 }, { -15538, 10, -4 }, { -20029, 10, -4 }, { 39618, 10, -4 }, { -6502, 10, -4 }, { -18355, 10, -4 }, { 23043, 10, -4 }, { 39719, 10, -4 }, { 27023, 10, -4 }, { 1415, 10, -4 }, { 8442, 10, -4 }, { 2111, 10, -3 }, { 28958, 10, -4 }, { 36569, 10, -4 }, { 39911, 10, -4 }, { 49781, 10, -4 }, { -37098, 10, -4 }, { -3745, 10, -4 }, { 2237, 10, -4 }, { -11556, 10, -4 }, { -9944, 10, -4 }, { -15823, 10, -4 }, { -26236, 10, -4 } }, y { { -18211, 10, -4 }, { 26463, 10, -4 }, { -20224, 10, -4 }, { 5965, 10, -4 }, { 6694, 10, -4 }, { -5579, 10, -4 }, { -2528, 10, -4 }, { -605, 10, -3 }, { -12878, 10, -4 }, { 10673, 10, -4 }, { 13526, 10, -4 }, { -10025, 10, -4 }, { 3177, 10, -4 }, { 5982, 10, -4 }, { 36436, 10, -4 }, { -33422, 10, -4 }, { 1862, 10, -4 }, { -8588, 10, -4 }, { -14183, 10, -4 }, { -22961, 10, -4 }, { 18307, 10, -4 }, { 9017, 10, -4 }, { -19889, 10, -4 }, { -1589, 10, -4 }, { 15651, 10, -4 }, { 3772, 10, -4 }, { -2409, 10, -4 }, { 35234, 10, -4 }, { 36827, 10, -4 }, { 46112, 10, -4 }, { -34691, 10, -4 }, { -36286, 10, -4 }, { -40256, 10, -4 } }, z { { -17441, 10, -4 }, { -1309, 10, -4 }, { 5849, 10, -4 }, { 6499, 10, -4 }, { 8198, 10, -4 }, { -10656, 10, -4 }, { -613, 10, -3 }, { 1071, 10, -4 }, { -2201, 10, -4 }, { -5816, 10, -4 }, { -1575, 10, -4 }, { 204, 10, -3 }, { 2353, 10, -4 }, { 19373, 10, -4 }, { -5485, 10, -4 }, { 5231, 10, -4 }, { -18043, 10, -4 }, { -2889, 10, -4 }, { 791, 10, -3 }, { -2428, 10, -4 }, { -9031, 10, -4 }, { 11864, 10, -4 }, { -20411, 10, -4 }, { 26671, 10, -4 }, { 24492, 10, -4 }, { 15951, 10, -4 }, { 8814, 10, -4 }, { -16017, 10, -4 }, { 1109, 10, -4 }, { -4618, 10, -4 }, { 12132, 10, -4 }, { -5035, 10, -4 }, { 8564, 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 "00007B1900000023" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560501, 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 { 40597, 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 { "10610426 29 16880727907706357042", "12382932 28 18411422851130540858", "12553582 1 18048898564690819199", "13083527 12 17619057773818762899", "13294875 104 17186426950832329088", "14022347 108 18044688405892561363", "14022349 108 17618504727975504528", "14817 1 13517390536161852102", "15490181 7 17979916008417274999", "16945 1 18335433322002259447", "18380122 1 18202004365010160654", "19049666 15 17983581801711857574", "193761 8 17906191877159041789", "20388701 513 18409165493624075084", "20510252 161 18196382415675207889", "20645477 70 17330850526467308551", "21421861 104 17686921813666023355", "21524375 3 17764869095934800149", "21650355 55 18262786484242223194", "2334 1 18121235417559614991", "23388829 49 17623284283482832439", "23402539 116 18340469124276150183", "23419403 2 17540219444316644607", "23526113 38 17409933522758595030", "23557571 272 18341904021004356302", "23559900 14 18339933632212455494", "27216 239 17843658158251578304", "2748010 2 18270137789016117287", "3071541 236 18187078412931842855", "5902787 121 17900827359410716883", "7097593 13 18042946706912985658", "7364860 26 17619371121873864695", "81228 2 18339093622176088651", "84936 182 16898199847261775644", "90316 7 18334284396749784976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30081, 10, -2 }, { 495, 10, -2 }, { 347, 10, -2 }, { 124, 10, -2 }, { 4, 10, 0 }, { 139, 10, -2 }, { 6, 10, -2 }, { -87, 10, -2 }, { 261, 10, -2 }, { -283, 10, -2 }, { -31, 10, -2 }, { 132, 10, -2 }, { -26, 10, -2 }, { 101, 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 { 613629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1759, 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 { 35, 33, 34, 37, 1, 8, 25, 23, 27, 14, 4, 18, 31, 13, 42, 29, 24, 30, 39, 9, 32, 16, 11, 43, 21, 41, 12, 19, 22, 40, 6, 7, 36, 15, 28, 10, 38, 26, 17, 20, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "10 -0.15", "11 0.08", "12 0.08", "13 0.08", "14 0.27", "15 0.28", "16 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.36", "23 0.4", "27 0.45", "3 -0.36", "4 -0.53", "5 -0.9", "6 0.42", "7 -0.14", "8 0.27", "9 -0.15" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }