PC-Compounds ::= { { id { id cid 66535 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 3, 6, 7, 9, 15, 16, 13, 14, 28, 17, 30, 32, 33, 19, 16, 18, 19, 19, 21, 21, 34, 35, 14, 15, 22, 16, 23, 17, 24, 25, 26, 27, 20, 29, 21, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 14, below 25, parity clockwise, 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 }, conformers { { x { { 32778, 10, -4 }, { -586, 10, -4 }, { 28548, 10, -4 }, { 1596, 10, -3 }, { 10303, 10, -4 }, { 48753, 10, -4 }, { 26915, 10, -4 }, { -24771, 10, -4 }, { 28321, 10, -4 }, { -15823, 10, -4 }, { -36645, 10, -4 }, { -48754, 10, -4 }, { 14801, 10, -4 }, { 7804, 10, -4 }, { 12422, 10, -4 }, { -4236, 10, -4 }, { 12727, 10, -4 }, { -17262, 10, -4 }, { -25752, 10, -4 }, { -27653, 10, -4 }, { -37851, 10, -4 }, { 10042, 10, -4 }, { 496, 10, -3 }, { 19636, 10, -4 }, { -6735, 10, -4 }, { 5187, 10, -4 }, { 22573, 10, -4 }, { 24007, 10, -4 }, { -9765, 10, -4 }, { 10757, 10, -4 }, { -28843, 10, -4 }, { 53759, 10, -4 }, { 2735, 10, -3 }, { -49977, 10, -4 }, { -5596, 10, -3 } }, y { { 1434, 10, -3 }, { -17913, 10, -4 }, { -775, 10, -4 }, { 581, 10, -3 }, { -41029, 10, -4 }, { 13413, 10, -4 }, { 16011, 10, -4 }, { 13134, 10, -4 }, { 24834, 10, -4 }, { -872, 10, -4 }, { 10898, 10, -4 }, { 8577, 10, -4 }, { -3739, 10, -4 }, { 4397, 10, -4 }, { -17975, 10, -4 }, { -4337, 10, -4 }, { -28192, 10, -4 }, { -6416, 10, -4 }, { 8017, 10, -4 }, { -3765, 10, -4 }, { 558, 10, -3 }, { -2073, 10, -4 }, { 14435, 10, -4 }, { -20873, 10, -4 }, { -3908, 10, -4 }, { -26404, 10, -4 }, { -28287, 10, -4 }, { 10601, 10, -4 }, { -13149, 10, -4 }, { -47412, 10, -4 }, { -805, 10, -3 }, { 21638, 10, -4 }, { 2481, 10, -3 }, { 4609, 10, -4 }, { 14903, 10, -4 } }, z { { 6053, 10, -4 }, { -98, 10, -2 }, { 2286, 10, -4 }, { -21244, 10, -4 }, { 2077, 10, -4 }, { 8394, 10, -4 }, { 21031, 10, -4 }, { -21136, 10, -4 }, { -3706, 10, -4 }, { -5125, 10, -4 }, { -1921, 10, -4 }, { 17797, 10, -4 }, { 1072, 10, -4 }, { -9633, 10, -4 }, { -3674, 10, -4 }, { -12912, 10, -4 }, { 7558, 10, -4 }, { 75, 10, -2 }, { -9968, 10, -4 }, { 15393, 10, -4 }, { 9959, 10, -4 }, { 10795, 10, -4 }, { -6336, 10, -4 }, { -11421, 10, -4 }, { -23571, 10, -4 }, { 15238, 10, -4 }, { 12347, 10, -4 }, { -18669, 10, -4 }, { 11215, 10, -4 }, { 9399, 10, -4 }, { 25255, 10, -4 }, { 10263, 10, -4 }, { 25343, 10, -4 }, { 27055, 10, -4 }, { 14491, 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 "000103E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294883, 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 { 71138, 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 { "10382601 240 18129956576023932105", "10498660 4 15195284205700544737", "11640471 11 17703495632514228887", "12251169 10 16950563311023519301", "12633257 1 17822297924146813809", "12839892 36 18187931754235830395", "12892183 10 16805312314841711632", "13134695 92 17907006283940626919", "14022347 108 15721116824380068017", "14178342 30 18189352302137293939", "15309172 13 18335413621124507068", "15342168 16 18201165433354035481", "15534591 1 17489306450823160687", "16945 1 18194951964000912670", "1813 80 11314582048632940954", "18186145 218 18272090513308890028", "18219364 16 18337662100717846173", "19049666 15 17753044999608386245", "19765921 60 17917991698087452443", "204376 136 18411134779247580692", "20723712 36 18260555562560443540", "21120745 212 17038119866206871260", "21524375 3 18201150070060455878", "21731228 192 18335419127309698722", "231179 274 17989211438469071280", "232386 152 15285362803527632969", "23419403 2 17899406493944904254", "23526113 38 17610605428445944711", "23557571 272 13325695554679054399", "23559900 14 17459759107610287247", "25 1 18060137669738989336", "2748010 2 17533213064367477407", "283562 15 17766540718956078966", "2838139 119 16199007600552319656", "298252 57 16702305693369517478", "31174 14 18192723249973955891", "427121 178 18341628034821763706", "4340502 62 18270977807900510971", "474 4 17918275384777433929", "495365 180 18191579766623698551", "6049 1 17751650844787183431", "633830 44 18060140955267904876", "7615 1 17344603982294638741", "81228 2 17762053646267612654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37412, 10, -2 }, { 724, 10, -2 }, { 279, 10, -2 }, { 179, 10, -2 }, { 237, 10, -2 }, { 305, 10, -2 }, { -14, 10, -2 }, { -525, 10, -2 }, { 374, 10, -2 }, { -264, 10, -2 }, { 32, 10, -2 }, { 68, 10, -2 }, { -67, 10, -2 }, { 64, 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 { 770806, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 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 "2010.05.05" }, value ivec { 1, 5, 9, 7, 6, 4, 3, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.47", "11 -0.66", "12 -0.85", "13 0.28", "14 0.28", "15 0.28", "16 0.58", "17 0.28", "18 -0.04", "19 0.84", "2 -0.56", "20 -0.14", "21 0.49", "28 0.4", "29 0.15", "3 -0.55", "30 0.4", "31 0.15", "32 0.5", "33 0.5", "34 0.4", "35 0.4", "4 -0.68", "5 -0.68", "6 -0.77", "7 -0.77", "8 -0.57", "9 -0.7" } }, { 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 { "14", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 6 7 9 anion", "5 2 13 14 15 16 rings", "6 10 11 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }