PC-Compounds ::= { { id { id cid 170832 }, 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, c, c, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 13, 19, 13, 4, 5, 12, 6, 9, 20, 8, 10, 21, 7, 13, 22, 8, 11, 23, 24, 25, 10, 26, 27, 28, 29, 14, 15, 30, 31, 32, 16, 33, 17, 34, 18, 35, 18, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 9, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 8, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 13, bottom 7, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 8, below 23, parity counterclockwise, 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 { { 5813, 10, -4 }, { -3689, 10, -4 }, { 25531, 10, -4 }, { 21417, 10, -4 }, { 21893, 10, -4 }, { 5951, 10, -4 }, { -1086, 10, -4 }, { 6561, 10, -4 }, { 26117, 10, -4 }, { 26312, 10, -4 }, { -16121, 10, -4 }, { 39714, 10, -4 }, { 2026, 10, -4 }, { -24471, 10, -4 }, { -21479, 10, -4 }, { -38251, 10, -4 }, { -3526, 10, -3 }, { -43645, 10, -4 }, { 2669, 10, -4 }, { 25884, 10, -4 }, { 26636, 10, -4 }, { 2711, 10, -4 }, { -97, 10, -4 }, { 3307, 10, -4 }, { 4308, 10, -4 }, { 19643, 10, -4 }, { 36242, 10, -4 }, { 36513, 10, -4 }, { 19851, 10, -4 }, { 46416, 10, -4 }, { 419, 10, -2 }, { 42242, 10, -4 }, { -20389, 10, -4 }, { -15348, 10, -4 }, { -44779, 10, -4 }, { -39462, 10, -4 }, { -54372, 10, -4 }, { 6158, 10, -4 }, { 7809, 10, -4 }, { -8153, 10, -4 } }, y { { 18823, 10, -4 }, { 21616, 10, -4 }, { 2174, 10, -4 }, { -7, 10, -2 }, { -10203, 10, -4 }, { 408, 10, -4 }, { -9116, 10, -4 }, { -9732, 10, -4 }, { -15114, 10, -4 }, { -21451, 10, -4 }, { -691, 10, -3 }, { 5456, 10, -4 }, { 14803, 10, -4 }, { -12163, 10, -4 }, { 356, 10, -4 }, { -10141, 10, -4 }, { 2379, 10, -4 }, { -2871, 10, -4 }, { 32387, 10, -4 }, { 6275, 10, -4 }, { -11004, 10, -4 }, { -2257, 10, -4 }, { -19254, 10, -4 }, { -18643, 10, -4 }, { -1202, 10, -4 }, { -20621, 10, -4 }, { -15232, 10, -4 }, { -24698, 10, -4 }, { -30269, 10, -4 }, { -238, 10, -3 }, { 14656, 10, -4 }, { 7426, 10, -4 }, { -17826, 10, -4 }, { 4765, 10, -4 }, { -14219, 10, -4 }, { 8077, 10, -4 }, { -1284, 10, -4 }, { 3429, 10, -3 }, { 3923, 10, -3 }, { 33959, 10, -4 } }, z { { -4263, 10, -4 }, { 16608, 10, -4 }, { -4294, 10, -4 }, { 9591, 10, -4 }, { -11398, 10, -4 }, { 10263, 10, -4 }, { 198, 10, -4 }, { -13275, 10, -4 }, { 11956, 10, -4 }, { -198, 10, -3 }, { -653, 10, -4 }, { -5472, 10, -4 }, { 8203, 10, -4 }, { 9183, 10, -4 }, { -11263, 10, -4 }, { 8407, 10, -4 }, { -12038, 10, -4 }, { -2203, 10, -4 }, { -7571, 10, -4 }, { 16781, 10, -4 }, { -21245, 10, -4 }, { 20422, 10, -4 }, { 437, 10, -3 }, { -18805, 10, -4 }, { -19755, 10, -4 }, { 18857, 10, -4 }, { 16164, 10, -4 }, { -4356, 10, -4 }, { -2571, 10, -4 }, { -1794, 10, -4 }, { 61, 10, -4 }, { -15947, 10, -4 }, { 17511, 10, -4 }, { -19034, 10, -4 }, { 16068, 10, -4 }, { -20274, 10, -4 }, { -2802, 10, -4 }, { -17754, 10, -4 }, { -755, 10, -4 }, { -7213, 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 "00029B5000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 577804, 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 { 20297, 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 { "104564 63 18130514015650415449", "10618630 7 18272653394052392810", "10863032 1 17749103379081995414", "11086676 242 18060416880988620074", "11578080 2 15576926950411105437", "11680611 10 17974286521942206082", "116883 192 18195525878926446580", "12491281 212 15068915134985691627", "13134695 92 18130776872112624993", "13172582 1 18060411434738077447", "14181834 199 17986092214101381305", "15848700 24 18272358750943186727", "16945 1 18336536235286305676", "17357779 13 18201711808859622917", "18175812 5 11600005453187741443", "18186145 218 17822013055992802143", "18785283 64 17827652653127289285", "20233049 118 17822280271756892961", "21501502 16 18057332673805695162", "21524375 3 17401484248097846193", "23175994 123 18336549326452359399", "23402539 116 18413103983488741198", "23419403 2 17484480557098052584", "23526113 38 18113902675640383475", "23559900 14 18115014192065891234", "2748010 2 18128809751041470524", "296302 2 18333731338000304238", "31174 14 18190466150355100811", "54040823 5 18333734649525701594", "7364860 26 18192996147721758341", "7495541 125 18042129911312464891", "74978 22 18338513157546845075", "77492 1 16487254391762729695", "81228 2 18125163727613363233", "9981440 41 14422400279234619502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 634, 10, -2 }, { 234, 10, -2 }, { 14, 10, -1 }, { 375, 10, -2 }, { 194, 10, -2 }, { -9, 10, -2 }, { -218, 10, -2 }, { 66, 10, -2 }, { -93, 10, -2 }, { -7, 10, -2 }, { 2, 10, -2 }, { 8, 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 { 801888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2077, 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 "2010.07.16" }, 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 { "21", "1 -0.43", "11 -0.14", "12 0.27", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.57", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.27", "5 0.27", "6 0.06", "7 0.14" } }, { 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 { 42, 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 { "4", "1 2 acceptor", "1 3 cation", "6 11 14 15 16 17 18 rings", "8 3 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 1 } } }