PC-Compounds ::= { { id { id cid 542051 }, 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, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 16, 10, 17, 6, 30, 31, 5, 6, 18, 19, 9, 11, 14, 20, 8, 10, 12, 13, 21, 22, 12, 11, 23, 24, 15, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 14, below 20, 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, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -15164, 10, -4 }, { 19714, 10, -4 }, { -34827, 10, -4 }, { -26123, 10, -4 }, { -11288, 10, -4 }, { -3275, 10, -3 }, { 16009, 10, -4 }, { 30677, 10, -4 }, { -6616, 10, -4 }, { 11166, 10, -4 }, { -2565, 10, -4 }, { 7118, 10, -4 }, { 35646, 10, -4 }, { -46066, 10, -4 }, { 50521, 10, -4 }, { -9357, 10, -4 }, { 13902, 10, -4 }, { -27582, 10, -4 }, { -31111, 10, -4 }, { -2626, 10, -3 }, { 32988, 10, -4 }, { 3627, 10, -3 }, { -693, 10, -3 }, { 1146, 10, -3 }, { 33673, 10, -4 }, { 30134, 10, -4 }, { -44613, 10, -4 }, { -5079, 10, -3 }, { -53073, 10, -4 }, { -40999, 10, -4 }, { -39557, 10, -4 }, { 52782, 10, -4 }, { 56369, 10, -4 }, { 5378, 10, -3 }, { -4047, 10, -4 }, { -308, 10, -3 }, { -17595, 10, -4 }, { 8552, 10, -4 }, { 22138, 10, -4 }, { 7658, 10, -4 } }, y { { 21078, 10, -4 }, { -2156, 10, -3 }, { 7068, 10, -4 }, { -5304, 10, -4 }, { -2563, 10, -4 }, { -6103, 10, -4 }, { 2116, 10, -4 }, { 4819, 10, -4 }, { 10489, 10, -4 }, { -10967, 10, -4 }, { -13321, 10, -4 }, { 12843, 10, -4 }, { 6151, 10, -4 }, { -13501, 10, -4 }, { 9237, 10, -4 }, { 34103, 10, -4 }, { -34582, 10, -4 }, { -14805, 10, -4 }, { 2144, 10, -4 }, { -11725, 10, -4 }, { 14016, 10, -4 }, { -308, 10, -3 }, { -23247, 10, -4 }, { 22785, 10, -4 }, { -3124, 10, -4 }, { 14118, 10, -4 }, { -23706, 10, -4 }, { -14241, 10, -4 }, { -8442, 10, -4 }, { 12514, 10, -4 }, { 6367, 10, -4 }, { 18663, 10, -4 }, { 1285, 10, -4 }, { 1012, 10, -3 }, { 36135, 10, -4 }, { 35758, 10, -4 }, { 41293, 10, -4 }, { -36601, 10, -4 }, { -41778, 10, -4 }, { -36246, 10, -4 } }, z { { 5726, 10, -4 }, { 3081, 10, -4 }, { -1369, 10, -3 }, { 573, 10, -3 }, { 5016, 10, -4 }, { -8112, 10, -4 }, { 3719, 10, -4 }, { 3023, 10, -4 }, { 5041, 10, -4 }, { 3704, 10, -4 }, { 4357, 10, -4 }, { 4387, 10, -4 }, { -11433, 10, -4 }, { -7297, 10, -4 }, { -12055, 10, -4 }, { 569, 10, -3 }, { 3114, 10, -4 }, { 1106, 10, -3 }, { 1208, 10, -3 }, { -1494, 10, -3 }, { 856, 10, -3 }, { 8196, 10, -4 }, { 4345, 10, -4 }, { 4338, 10, -4 }, { -16946, 10, -4 }, { -16578, 10, -4 }, { -3589, 10, -4 }, { -17157, 10, -4 }, { -558, 10, -4 }, { -7678, 10, -4 }, { -22691, 10, -4 }, { -6971, 10, -4 }, { -7323, 10, -4 }, { -22466, 10, -4 }, { -3673, 10, -4 }, { 14513, 10, -4 }, { 6275, 10, -4 }, { 12457, 10, -4 }, { 2568, 10, -4 }, { -5731, 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 "0008456300000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 500654, 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 { 30446, 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 { "10693767 8 18059569226000982774", "10756046 5 18195248802186014636", "11206711 2 18412829066389209576", "12251169 10 9079113358353749428", "12553582 1 18343011229593412647", "12616999 72 18261664943732869671", "12969540 114 18264479771009581692", "14178342 30 17834375840223941882", "14576447 43 18200017577769574343", "14790565 3 18266763417848290753", "14911166 2 18339082708511221710", "16945 1 18411981372972673744", "187816 3 18338804523632466676", "193761 8 18122909724523406306", "19784866 140 18272938219188016759", "20344682 6 18411140246688194642", "20645476 183 17677898018694456362", "21501502 16 18195247719759317000", "21637258 2 15698001833724891716", "22713019 99 18129667524925189174", "23114952 82 17970338235294243367", "2334 1 17834957855494348666", "23366157 5 17897737457465323402", "23402539 116 18343591754421218604", "23419403 2 17034660433095222426", "23493267 7 17458343086762122160", "23558518 356 18119529825711304635", "23559900 14 18122887755808443954", "25147074 1 18267306417640744016", "266924 87 18410296865651594852", "2748010 2 17979074117317329360", "2838139 119 16371276844170346524", "2871803 45 18342739628350616982", "3060560 45 18267855254157849446", "57096353 35 18411699889421859110", "58051976 378 18411145757737831998", "603831 33 18341891866204665166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 734, 10, -2 }, { 308, 10, -2 }, { 107, 10, -2 }, { 109, 10, -2 }, { 19, 10, -2 }, { 31, 10, -2 }, { 15, 10, -2 }, { 44, 10, -1 }, { 11, 10, -2 }, { -83, 10, -2 }, { 1, 10, -2 }, { -16, 10, -2 }, { -79, 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 { 670648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 17, 42, 28, 10, 23, 40, 32, 25, 5, 18, 39, 37, 12, 21, 6, 34, 38, 30, 31, 43, 24, 20, 29, 16, 11, 22, 19, 41, 33, 8, 27, 35, 9, 14, 36, 26, 1, 4, 2, 13, 15, 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 -0.15", "16 0.28", "17 0.28", "2 -0.36", "23 0.15", "24 0.15", "3 -0.99", "30 0.36", "31 0.36", "4 0.14", "5 -0.14", "6 0.27", "7 -0.14", "8 0.14", "9 0.08" } }, { 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 { 6, 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 { "6", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 5 7 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 1 } } }