PC-Compounds ::= { { id { id cid 56847417 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 21, 22, 23 }, aid2 { 5, 6, 13, 40, 24, 54, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 11, 34, 12, 35, 13, 36, 37, 14, 38, 15, 39, 20, 43, 17, 18, 41, 42, 19, 44, 45, 24, 46, 47, 22, 48, 23, 49, 22, 23, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 38, parity any, type tetrahedral }, planar { left 10, ltop 8, lbottom 34, right 11, rtop 12, rbottom 35, parity same, type planar }, planar { left 14, ltop 13, lbottom 39, right 15, rtop 20, rbottom 43, parity same, type planar }, planar { left 19, ltop 17, lbottom 48, right 22, rtop 21, rbottom 52, parity same, type planar }, planar { left 20, ltop 15, lbottom 49, right 23, rtop 21, rbottom 53, parity same, type planar } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -12185, 10, -4 }, { -37703, 10, -4 }, { 648, 10, -3 }, { 9875, 10, -4 }, { -10445, 10, -4 }, { -16616, 10, -4 }, { 3672, 10, -4 }, { -31466, 10, -4 }, { 5532, 10, -4 }, { -36294, 10, -4 }, { -37108, 10, -4 }, { -33287, 10, -4 }, { -27585, 10, -4 }, { -15516, 10, -4 }, { -2608, 10, -4 }, { 37187, 10, -4 }, { 32866, 10, -4 }, { 28988, 10, -4 }, { 41385, 10, -4 }, { 1642, 10, -4 }, { 25983, 10, -4 }, { 3831, 10, -3 }, { 14535, 10, -4 }, { 14357, 10, -4 }, { -16718, 10, -4 }, { -10841, 10, -4 }, { 7418, 10, -4 }, { 9944, 10, -4 }, { -36599, 10, -4 }, { -34676, 10, -4 }, { -27, 10, -3 }, { 16072, 10, -4 }, { 2225, 10, -4 }, { -39363, 10, -4 }, { -4111, 10, -3 }, { -42365, 10, -4 }, { -25936, 10, -4 }, { -25495, 10, -4 }, { -17553, 10, -4 }, { -45355, 10, -4 }, { 47719, 10, -4 }, { 36652, 10, -4 }, { 4725, 10, -4 }, { 22265, 10, -4 }, { 33651, 10, -4 }, { 29824, 10, -4 }, { 32978, 10, -4 }, { 50584, 10, -4 }, { -581, 10, -3 }, { 23727, 10, -4 }, { 28374, 10, -4 }, { 45029, 10, -4 }, { 16789, 10, -4 }, { -303, 10, -3 } }, y { { 33298, 10, -4 }, { -32451, 10, -4 }, { 23965, 10, -4 }, { 1557, 10, -4 }, { 31124, 10, -4 }, { 20696, 10, -4 }, { 30023, 10, -4 }, { 18682, 10, -4 }, { 21125, 10, -4 }, { 10311, 10, -4 }, { -3072, 10, -4 }, { -1141, 10, -3 }, { -25084, 10, -4 }, { -2488, 10, -3 }, { -25322, 10, -4 }, { 5704, 10, -4 }, { 2982, 10, -4 }, { 16461, 10, -4 }, { -7321, 10, -4 }, { -26093, 10, -4 }, { -26286, 10, -4 }, { -20368, 10, -4 }, { -26536, 10, -4 }, { 12897, 10, -4 }, { 36664, 10, -4 }, { 11816, 10, -4 }, { 40056, 10, -4 }, { 26222, 10, -4 }, { 28374, 10, -4 }, { 14334, 10, -4 }, { 24806, 10, -4 }, { 20762, 10, -4 }, { 10901, 10, -4 }, { 15529, 10, -4 }, { -8122, 10, -4 }, { -13019, 10, -4 }, { -6382, 10, -4 }, { -30873, 10, -4 }, { -24157, 10, -4 }, { -33247, 10, -4 }, { 8793, 10, -4 }, { -3618, 10, -4 }, { -25211, 10, -4 }, { 285, 10, -4 }, { 12289, 10, -4 }, { 25847, 10, -4 }, { 18139, 10, -4 }, { -3907, 10, -4 }, { -26355, 10, -4 }, { -21049, 10, -4 }, { -36618, 10, -4 }, { -27114, 10, -4 }, { -2748, 10, -3 }, { 21699, 10, -4 } }, z { { 327, 10, -4 }, { 5739, 10, -4 }, { 20352, 10, -4 }, { 21608, 10, -4 }, { -13734, 10, -4 }, { -4873, 10, -4 }, { -18083, 10, -4 }, { -4514, 10, -4 }, { -30154, 10, -4 }, { 6982, 10, -4 }, { 6646, 10, -4 }, { -529, 10, -3 }, { -1176, 10, -4 }, { 7864, 10, -4 }, { 4209, 10, -4 }, { 12065, 10, -4 }, { -2404, 10, -4 }, { 19241, 10, -4 }, { -9236, 10, -4 }, { -9596, 10, -4 }, { -3569, 10, -4 }, { -975, 10, -3 }, { -13284, 10, -4 }, { 20632, 10, -4 }, { -20582, 10, -4 }, { -2657, 10, -4 }, { -20426, 10, -4 }, { -9927, 10, -4 }, { -3989, 10, -4 }, { -14057, 10, -4 }, { -38679, 10, -4 }, { -33079, 10, -4 }, { -28039, 10, -4 }, { 16006, 10, -4 }, { 15402, 10, -4 }, { -11235, 10, -4 }, { -1165, 10, -3 }, { -1023, 10, -3 }, { 18544, 10, -4 }, { -21, 10, -3 }, { 12146, 10, -4 }, { 17832, 10, -4 }, { 12186, 10, -4 }, { -2822, 10, -4 }, { -8171, 10, -4 }, { 13638, 10, -4 }, { 29301, 10, -4 }, { -13905, 10, -4 }, { -17473, 10, -4 }, { 5748, 10, -4 }, { -746, 10, -4 }, { -14996, 10, -4 }, { -23886, 10, -4 }, { 21157, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03636C3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 245678, 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 { 40657, 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 { "11595378 159 17749388105417780794", "12100795 323 17983278611269930128", "13122387 1 16463610141019818821", "13402501 40 18343019960723790402", "14251745 187 18412821378365860978", "14251757 17 18055351340851788898", "15322687 12 17617934734296874873", "17093844 170 18409443653033745916", "17977149 70 18263930947351153148", "19930381 70 17399534797113368119", "21585483 110 17692822493467905953", "238 59 17765677309953383733", "35225 105 17468420050985911916", "3524813 1 18195530294189814895", "508706 21 18339349778004357598", "57091435 65 17326615202822140873", "58250162 1 17114951547974611404", "6287921 2 18054509376784592419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 718, 10, -2 }, { 506, 10, -2 }, { 223, 10, -2 }, { 8, 10, -1 }, { 32, 10, -2 }, { 6, 10, -2 }, { 247, 10, -2 }, { -64, 10, -2 }, { -209, 10, -2 }, { 139, 10, -2 }, { 142, 10, -2 }, { -197, 10, -2 }, { 194, 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 { 912079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2831, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 103, 91, 93, 49, 53, 50, 9, 24, 76, 38, 20, 44, 89, 59, 73, 80, 64, 8, 102, 12, 48, 11, 66, 2, 5, 4, 56, 40, 61, 84, 79, 63, 88, 68, 78, 16, 69, 99, 60, 54, 7, 100, 95, 97, 101, 14, 92, 47, 46, 17, 31, 33, 87, 98, 28, 30, 55, 72, 25, 81, 85, 15, 45, 22, 57, 26, 77, 86, 70, 67, 18, 58, 52, 37, 42, 51, 39, 41, 27, 71, 90, 83, 36, 94, 62, 35, 74, 32, 13, 3, 65, 6, 10, 75, 29, 19, 82, 34, 96, 23, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.14", "13 0.42", "14 -0.29", "15 -0.15", "17 0.14", "18 0.06", "19 -0.29", "2 -0.68", "20 -0.15", "21 0.28", "22 -0.29", "23 -0.29", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.4", "43 0.15", "48 0.15", "49 0.15", "5 -0.05", "52 0.15", "53 0.15", "54 0.5", "6 -0.05", "7 0.09", "8 0.23" } }, { 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 { 136, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 3 4 24 anion", "4 16 17 18 19 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }