PC-Compounds ::= { { id { id cid 6862 }, 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 }, element { o, o, 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, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 14, 24, 14, 4, 5, 8, 6, 7, 9, 10, 14, 15, 16, 11, 17, 12, 18, 11, 19, 13, 20, 21, 13, 22, 23 }, order { single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3969, 10, -3 }, { 24971, 10, -4 }, { -5273, 10, -4 }, { 6433, 10, -4 }, { -17104, 10, -4 }, { 19287, 10, -4 }, { 6474, 10, -4 }, { -5497, 10, -4 }, { -1688, 10, -3 }, { -28811, 10, -4 }, { -516, 10, -3 }, { -17218, 10, -4 }, { -28852, 10, -4 }, { 27941, 10, -4 }, { 17704, 10, -4 }, { 25139, 10, -4 }, { 15515, 10, -4 }, { 3285, 10, -4 }, { -25856, 10, -4 }, { -38021, 10, -4 }, { -5121, 10, -4 }, { -17254, 10, -4 }, { -3797, 10, -3 }, { 45321, 10, -4 } }, y { { 10122, 10, -4 }, { 3303, 10, -4 }, { 1505, 10, -4 }, { -5915, 10, -4 }, { -5238, 10, -4 }, { 591, 10, -4 }, { -19784, 10, -4 }, { 1547, 10, -3 }, { -19203, 10, -4 }, { 2181, 10, -4 }, { -26416, 10, -4 }, { 22683, 10, -4 }, { 16051, 10, -4 }, { 4651, 10, -4 }, { 9187, 10, -4 }, { -6543, 10, -4 }, { -25571, 10, -4 }, { 21221, 10, -4 }, { -24596, 10, -4 }, { -2793, 10, -4 }, { -37213, 10, -4 }, { 33485, 10, -4 }, { 21673, 10, -4 }, { 12772, 10, -4 } }, z { { -1345, 10, -4 }, { 14538, 10, -4 }, { -262, 10, -3 }, { -4889, 10, -4 }, { 1233, 10, -4 }, { -8988, 10, -4 }, { -3382, 10, -4 }, { -4092, 10, -4 }, { 2704, 10, -4 }, { 3499, 10, -4 }, { 407, 10, -4 }, { -18, 10, -2 }, { 1988, 10, -4 }, { 2747, 10, -4 }, { -15562, 10, -4 }, { -14953, 10, -4 }, { -5094, 10, -4 }, { -6856, 10, -4 }, { 5659, 10, -4 }, { 647, 10, -3 }, { 1588, 10, -4 }, { -2934, 10, -4 }, { 3781, 10, -4 }, { 6238, 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 "00001ACE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 376157, 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 { 25456, 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 { "12382932 28 18408891732603612145", "12423570 1 14456179711612546727", "13140716 1 18049736401462158291", "13380535 76 18339077094925876767", "13764800 53 18411707590235073216", "14420673 8 18192421975868534954", "14614273 12 18261106331917775477", "14648413 74 17616536159932835649", "15076042 46 18334283276032138146", "15669948 3 18336262461381194070", "15775835 57 18409449176451262072", "15852999 172 17824525388844189069", "16945 1 18409176527679752343", "17846911 113 18411695474327613737", "20510252 161 18341901838965654840", "20871998 184 18268999845931208231", "21501502 16 18340762624781779967", "21524375 3 18271237223107478926", "2334 1 17762064637162210877", "23388829 49 16687656062106928935", "23402539 116 18270673307208688855", "23419403 2 16911125075108673699", "23493267 7 17387724663234724075", "23559900 14 18200325334231022062", "23598294 1 18335134353760986898", "27216 239 17342064320861844800", "2748010 2 18119544149838530759", "305870 269 18263923224530593002", "3071541 236 18260542359693663019", "5255222 1 17397274832487160261", "53812653 166 18343305825331170433", "54338 74 18120080934471506407", "5706482 22 18339065025946416787", "6333449 129 18412826910431216853", "7097593 13 18115567289553843746", "7364860 26 17837491851855438159", "77492 1 17531529896827677420", "81228 2 18267869578032205803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 463, 10, -2 }, { 256, 10, -2 }, { 85, 10, -2 }, { 275, 10, -2 }, { 103, 10, -2 }, { -11, 10, -2 }, { -26, 10, -1 }, { -75, 10, -2 }, { -108, 10, -2 }, { 7, 10, -2 }, { 38, 10, -2 }, { -6, 10, -2 }, { 24, 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 { 602272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1506, 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 { 2, 4, 3, 1 } } } } }, 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 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.66", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.5", "4 -0.14", "6 0.2", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 14 anion", "6 3 4 5 7 9 11 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 14, 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 } } }