PC-Compounds ::= { { id { id cid 70443889 }, 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, 41, 42 }, element { o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 23 }, aid2 { 11, 14, 12, 33, 13, 35, 17, 38, 20, 39, 11, 18, 19, 19, 21, 18, 23, 22, 23, 22, 41, 42, 12, 15, 13, 24, 14, 25, 17, 26, 16, 27, 28, 20, 29, 30, 31, 32, 21, 34, 36, 37, 22, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 17, below 26, 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, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -20766, 10, -4 }, { -11272, 10, -4 }, { -36588, 10, -4 }, { -30016, 10, -4 }, { -3674, 10, -4 }, { 3245, 10, -4 }, { 18828, 10, -4 }, { 17135, 10, -4 }, { 40602, 10, -4 }, { 4813, 10, -3 }, { -10562, 10, -4 }, { -14504, 10, -4 }, { -2942, 10, -3 }, { -30861, 10, -4 }, { -10943, 10, -4 }, { -7312, 10, -4 }, { -28553, 10, -4 }, { 15103, 10, -4 }, { 5998, 10, -4 }, { -726, 10, -3 }, { 24637, 10, -4 }, { 37812, 10, -4 }, { 30243, 10, -4 }, { -9503, 10, -4 }, { -33108, 10, -4 }, { -40518, 10, -4 }, { -4067, 10, -4 }, { -20984, 10, -4 }, { 2609, 10, -4 }, { -14328, 10, -4 }, { -18449, 10, -4 }, { -35847, 10, -4 }, { -1614, 10, -4 }, { -1631, 10, -4 }, { -46026, 10, -4 }, { 22, 10, -4 }, { -17169, 10, -4 }, { -28526, 10, -4 }, { -3722, 10, -4 }, { 32838, 10, -4 }, { 46075, 10, -4 }, { 57623, 10, -4 } }, y { { -1265, 10, -4 }, { -3167, 10, -4 }, { 61, 10, -3 }, { -22764, 10, -4 }, { 46664, 10, -4 }, { -2565, 10, -4 }, { -8724, 10, -4 }, { 755, 10, -4 }, { -3872, 10, -4 }, { -10767, 10, -4 }, { 895, 10, -4 }, { -8365, 10, -4 }, { -10419, 10, -4 }, { -10319, 10, -4 }, { 15869, 10, -4 }, { 24441, 10, -4 }, { -23965, 10, -4 }, { -242, 10, -3 }, { -6408, 10, -4 }, { 39265, 10, -4 }, { -6269, 10, -4 }, { -6946, 10, -4 }, { -266, 10, -4 }, { -18081, 10, -4 }, { -19509, 10, -4 }, { -6293, 10, -4 }, { 18199, 10, -4 }, { 18769, 10, -4 }, { 21971, 10, -4 }, { 22733, 10, -4 }, { -27691, 10, -4 }, { -31253, 10, -4 }, { -2167, 10, -4 }, { -7353, 10, -4 }, { -857, 10, -4 }, { 41421, 10, -4 }, { 42544, 10, -4 }, { -3159, 10, -3 }, { 56063, 10, -4 }, { 2126, 10, -4 }, { -13068, 10, -4 }, { -11185, 10, -4 } }, z { { 8113, 10, -4 }, { -26426, 10, -4 }, { -17341, 10, -4 }, { 23669, 10, -4 }, { 14833, 10, -4 }, { 3621, 10, -4 }, { 18326, 10, -4 }, { -16028, 10, -4 }, { -11176, 10, -4 }, { 10467, 10, -4 }, { -1977, 10, -4 }, { -13673, 10, -4 }, { -11865, 10, -4 }, { 3247, 10, -4 }, { -5391, 10, -4 }, { 6695, 10, -4 }, { 9613, 10, -4 }, { -3154, 10, -4 }, { 16476, 10, -4 }, { 3244, 10, -4 }, { 6138, 10, -4 }, { 172, 10, -3 }, { -19132, 10, -4 }, { -12651, 10, -4 }, { -16707, 10, -4 }, { 65, 10, -2 }, { -13603, 10, -4 }, { -8692, 10, -4 }, { 10625, 10, -4 }, { 14952, 10, -4 }, { 767, 10, -3 }, { 5946, 10, -4 }, { -2684, 10, -3 }, { 24079, 10, -4 }, { -15515, 10, -4 }, { -4641, 10, -4 }, { -56, 10, -4 }, { 27468, 10, -4 }, { 12342, 10, -4 }, { -29389, 10, -4 }, { 20095, 10, -4 }, { 7018, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432E37100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 582227, 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 { 86896, 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 { "11578080 2 17823968147008150365", "11640471 11 17754737126492351708", "12403814 3 17846491543670577116", "12596599 1 17749963146026101726", "12707595 3 18338516473040045015", "12714826 92 17774735155773604830", "12788726 201 18265883662706410193", "12892183 10 14333133000154919622", "133893 2 17767103668856187525", "13583140 156 17199630067433216578", "13681431 1 18057313101434460305", "14115302 16 17822279172277024343", "14787075 74 17612050556228972284", "14863182 85 16025092588909389667", "15906896 17 18123756352877567697", "16945 1 18339938003861252581", "17357779 13 17416943106933394949", "1813 80 18059863912407065943", "200 152 17894905235222480974", "20361792 2 18272364321494683751", "21304303 282 17831553415297548820", "21524375 3 17404581078469209185", "22182313 1 17246659757445265275", "23419403 2 17972597972370976009", "23557571 272 18341888546559020016", "23558518 356 17905890271422850799", "23559900 14 17895463792078167946", "5845 1 10842691414767716245", "6442390 28 17340700604326662417", "6786 2 17046869281287558217", "81228 2 18270397166444242025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41908, 10, -2 }, { 642, 10, -2 }, { 327, 10, -2 }, { 213, 10, -2 }, { 487, 10, -2 }, { 614, 10, -2 }, { -4, 10, -1 }, { -449, 10, -2 }, { -38, 10, -2 }, { -235, 10, -2 }, { 226, 10, -2 }, { -38, 10, -2 }, { -59, 10, -2 }, { 18, 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 { 896296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 29, 27, 24, 12, 14, 16, 4, 23, 11, 6, 28, 8, 3, 22, 9, 17, 21, 13, 26, 18, 7, 20, 2, 15, 19, 5, 10 } } } } }, 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 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "17 0.28", "18 0.11", "19 0.04", "2 -0.68", "20 0.28", "21 0.23", "22 0.41", "23 0.47", "3 -0.68", "33 0.4", "34 0.15", "35 0.4", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "42 0.4", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 6 7 19 cation", "3 6 8 18 cation", "3 8 9 23 cation", "5 1 11 12 13 14 rings", "5 6 7 18 19 21 rings", "6 8 9 18 21 22 23 rings" } } }, count { heavy-atom 23, 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 } } }