PC-Compounds ::= { { id { id cid 192723 }, 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, n, c, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 10, 14, 12, 15, 13, 16, 8, 9, 23, 6, 7, 11, 8, 10, 9, 17, 18, 19, 20, 21, 22, 12, 13, 24, 13, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 31, 32, 33 }, conformers { { x { { -52, 10, -3 }, { -24549, 10, -4 }, { -25117, 10, -4 }, { 35977, 10, -4 }, { 11013, 10, -4 }, { 11362, 10, -4 }, { 23842, 10, -4 }, { 24545, 10, -4 }, { 3604, 10, -3 }, { -655, 10, -4 }, { -1325, 10, -4 }, { -12892, 10, -4 }, { -13226, 10, -4 }, { -415, 10, -4 }, { -33318, 10, -4 }, { -30763, 10, -4 }, { 25133, 10, -4 }, { 23147, 10, -4 }, { 26253, 10, -4 }, { 24175, 10, -4 }, { 4515, 10, -3 }, { 36224, 10, -4 }, { 44603, 10, -4 }, { -1641, 10, -4 }, { -10002, 10, -4 }, { 7713, 10, -4 }, { 1068, 10, -4 }, { -27964, 10, -4 }, { -38269, 10, -4 }, { -41028, 10, -4 }, { -24113, 10, -4 }, { -40269, 10, -4 }, { -32675, 10, -4 } }, y { { 2343, 10, -3 }, { 10452, 10, -4 }, { -16608, 10, -4 }, { 1304, 10, -4 }, { -10714, 10, -4 }, { 2989, 10, -4 }, { -18518, 10, -4 }, { 10233, 10, -4 }, { -9496, 10, -4 }, { 10056, 10, -4 }, { -17212, 10, -4 }, { 3518, 10, -4 }, { -10102, 10, -4 }, { 32296, 10, -4 }, { 10732, 10, -4 }, { -22359, 10, -4 }, { -24512, 10, -4 }, { -25423, 10, -4 }, { 1607, 10, -3 }, { 17202, 10, -4 }, { -15465, 10, -4 }, { -5359, 10, -4 }, { 6685, 10, -4 }, { -27849, 10, -4 }, { 31891, 10, -4 }, { 29912, 10, -4 }, { 42466, 10, -4 }, { 9478, 10, -4 }, { 20486, 10, -4 }, { 3051, 10, -4 }, { -30035, 10, -4 }, { -27039, 10, -4 }, { -14649, 10, -4 } }, z { { 562, 10, -3 }, { 2868, 10, -4 }, { -2852, 10, -4 }, { 4917, 10, -4 }, { -1669, 10, -4 }, { 1479, 10, -4 }, { -2986, 10, -4 }, { 2687, 10, -4 }, { -4943, 10, -4 }, { 2886, 10, -4 }, { -2994, 10, -4 }, { 1445, 10, -4 }, { -1469, 10, -4 }, { -5536, 10, -4 }, { -8368, 10, -4 }, { 8915, 10, -4 }, { 6116, 10, -4 }, { -11475, 10, -4 }, { -6437, 10, -4 }, { 11134, 10, -4 }, { -376, 10, -3 }, { -15107, 10, -4 }, { 4138, 10, -4 }, { -5235, 10, -4 }, { -10796, 10, -4 }, { -12462, 10, -4 }, { -1803, 10, -4 }, { -17845, 10, -4 }, { -8527, 10, -4 }, { -7303, 10, -4 }, { 12997, 10, -4 }, { 6216, 10, -4 }, { 16445, 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 "0002F0D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 691686, 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 { 35552, 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 { "10608611 8 18412539920711294776", "10967382 1 18339923688787963414", "11132069 177 18343013376902695272", "11680986 33 18340761658699007585", "12032990 46 18340212972152745010", "12382932 28 18412822478046079554", "12423570 1 7942909000534760929", "12730499 353 17539120663620149933", "13140716 1 18412263908901459946", "13296908 3 18342178873162790286", "13380535 76 18269267972033531287", "13538477 17 18188204282874563642", "13897977 150 18342171146442485904", "14115302 16 18189346688045007670", "14790565 3 17111584831145465737", "15219456 202 18343020003794880002", "16945 1 18194684765542732594", "193761 8 18051690246040132365", "19591789 44 16679796766076889442", "19868273 325 18409168817902193542", "20588541 1 18341329977055405285", "21029758 27 18263933313593251222", "21339142 51 18408040693334160535", "21501502 16 18192720153323510993", "22802520 49 18129673993198872998", "2334 1 18340486758984820150", "23402539 116 18197484147858884125", "23463225 33 18410856581447013418", "23559900 14 18341327783144969922", "25 1 18193263097477478053", "2748010 2 18341611533604898110", "3071541 158 18335979878034168741", "3312278 4 18409732833224054970", "353137 74 18121494661479860592", "5104073 3 18412824681855134378", "528886 8 18341323410008153346", "54173680 148 18410296865277197763", "7364860 26 17980202207615658304", "81228 2 18267585715027214168", "8809292 202 18337114458149161098", "9709674 26 18127975209158498246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30668, 10, -2 }, { 528, 10, -2 }, { 294, 10, -2 }, { 79, 10, -2 }, { 98, 10, -2 }, { 139, 10, -2 }, { -1, 10, -2 }, { -18, 10, -1 }, { -14, 10, -2 }, { -107, 10, -2 }, { -9, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 }, { 75, 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 { 64345, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1736, 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, 5, 8, 7, 4, 6, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 0.08", "13 0.08", "14 0.28", "15 0.28", "16 0.28", "2 -0.36", "23 0.36", "24 0.15", "3 -0.36", "4 -0.9", "5 -0.14", "6 -0.14", "7 0.14", "8 0.41", "9 0.27" } }, { 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 { 38, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 4 5 6 7 8 9 rings", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }