PC-Compounds ::= { { id { id cid 59924558 }, 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 { s, o, o, o, 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, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 2, 3, 4, 23, 6, 8, 13, 24, 7, 25, 26, 9, 27, 28, 11, 29, 30, 10, 31, 32, 12, 33, 34, 14, 35, 36, 15, 16, 37, 38, 39, 40, 17, 41, 42, 18, 19, 43, 44, 45, 20, 46, 47, 21, 48, 22, 49, 50, 51, 52, 23, 53, 23, 54 }, order { single, double, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 16, below 37, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -49291, 10, -4 }, { -381, 10, -2 }, { -57702, 10, -4 }, { -56977, 10, -4 }, { 38674, 10, -4 }, { 2475, 10, -3 }, { 15112, 10, -4 }, { 47658, 10, -4 }, { 1444, 10, -4 }, { -8314, 10, -4 }, { 62013, 10, -4 }, { -22279, 10, -4 }, { 37706, 10, -4 }, { 703, 10, -2 }, { -29046, 10, -4 }, { -31225, 10, -4 }, { 84734, 10, -4 }, { -32441, 10, -4 }, { -31871, 10, -4 }, { 93076, 10, -4 }, { -38656, 10, -4 }, { -38086, 10, -4 }, { -41479, 10, -4 }, { 43143, 10, -4 }, { 2594, 10, -3 }, { 20268, 10, -4 }, { 19379, 10, -4 }, { 13586, 10, -4 }, { 43164, 10, -4 }, { 47951, 10, -4 }, { -2521, 10, -4 }, { 261, 10, -3 }, { -4116, 10, -4 }, { -9123, 10, -4 }, { 62113, 10, -4 }, { 66665, 10, -4 }, { -20946, 10, -4 }, { 31656, 10, -4 }, { 47508, 10, -4 }, { 33294, 10, -4 }, { 65749, 10, -4 }, { 70209, 10, -4 }, { -32591, 10, -4 }, { -41144, 10, -4 }, { -26825, 10, -4 }, { 89273, 10, -4 }, { 84914, 10, -4 }, { -30286, 10, -4 }, { -29292, 10, -4 }, { 88982, 10, -4 }, { 93377, 10, -4 }, { 103355, 10, -4 }, { -41136, 10, -4 }, { -40089, 10, -4 } }, y { { 25927, 10, -4 }, { 35434, 10, -4 }, { 27748, 10, -4 }, { 24412, 10, -4 }, { -8628, 10, -4 }, { -842, 10, -3 }, { -19012, 10, -4 }, { 1953, 10, -4 }, { -18093, 10, -4 }, { -28483, 10, -4 }, { 2214, 10, -4 }, { -27815, 10, -4 }, { -6347, 10, -4 }, { 13066, 10, -4 }, { -14328, 10, -4 }, { -39047, 10, -4 }, { 13102, 10, -4 }, { -6733, 10, -4 }, { -9538, 10, -4 }, { 23651, 10, -4 }, { 5651, 10, -4 }, { 2847, 10, -4 }, { 1044, 10, -3 }, { -18515, 10, -4 }, { -996, 10, -3 }, { 1519, 10, -4 }, { -29, 10, -1 }, { -17656, 10, -4 }, { 11887, 10, -4 }, { 12, 10, -4 }, { -7976, 10, -4 }, { -19654, 10, -4 }, { -385, 10, -2 }, { -27162, 10, -4 }, { 4257, 10, -4 }, { -7596, 10, -4 }, { -29693, 10, -4 }, { -14037, 10, -4 }, { -6862, 10, -4 }, { 3419, 10, -4 }, { 22885, 10, -4 }, { 1138, 10, -3 }, { -3839, 10, -3 }, { -38737, 10, -4 }, { -48838, 10, -4 }, { 3257, 10, -4 }, { 15017, 10, -4 }, { -1032, 10, -3 }, { -15277, 10, -4 }, { 33665, 10, -4 }, { 21817, 10, -4 }, { 23511, 10, -4 }, { 11432, 10, -4 }, { 6404, 10, -4 } }, z { { 1722, 10, -4 }, { 255, 10, -3 }, { -10221, 10, -4 }, { 14168, 10, -4 }, { 3787, 10, -4 }, { -2903, 10, -4 }, { 2541, 10, -4 }, { -2995, 10, -4 }, { -4311, 10, -4 }, { 1348, 10, -4 }, { 2353, 10, -4 }, { -5198, 10, -4 }, { 18903, 10, -4 }, { -4572, 10, -4 }, { -3459, 10, -4 }, { 188, 10, -4 }, { 457, 10, -4 }, { -14656, 10, -4 }, { 9333, 10, -4 }, { -6635, 10, -4 }, { -13062, 10, -4 }, { 10929, 10, -4 }, { -268, 10, -4 }, { 2121, 10, -4 }, { -13705, 10, -4 }, { -1624, 10, -4 }, { 1052, 10, -4 }, { 13293, 10, -4 }, { -171, 10, -3 }, { -13794, 10, -4 }, { -2901, 10, -4 }, { -15103, 10, -4 }, { -244, 10, -4 }, { 12211, 10, -4 }, { 13104, 10, -4 }, { 826, 10, -4 }, { -15941, 10, -4 }, { 23784, 10, -4 }, { 23719, 10, -4 }, { 21156, 10, -4 }, { -2791, 10, -4 }, { -1541, 10, -3 }, { 11036, 10, -4 }, { -446, 10, -3 }, { -2003, 10, -4 }, { -1169, 10, -4 }, { 11249, 10, -4 }, { -24685, 10, -4 }, { 18189, 10, -4 }, { -4962, 10, -4 }, { -17423, 10, -4 }, { -2879, 10, -4 }, { -21919, 10, -4 }, { 20997, 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 "0392604E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310682, 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 { 40665, 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 { "10411042 1 17834957847501714567", "10670039 82 18342736364507833298", "11273773 118 18341622537881089154", "11761917 87 15430858936577426992", "12107183 9 18118953703537025874", "12895837 130 18408045125661515976", "14211702 104 8214153975517472032", "14251764 75 18054798282450897017", "14347329 18 18342730811120446826", "14598715 104 17916291901278841032", "14919807 6 18269854068900113652", "15183329 4 14045748123645380844", "15338160 23 18335425698868345347", "15513586 35 17170134773778380076", "155225 5 18341333288892773128", "155225 6 18124036724291030193", "15778101 99 18411139143166858358", "16120349 189 18335412414486565181", "16126227 98 18341619187743060913", "16994733 274 18262514918863301768", "18927931 339 9439131982618015698", "20621476 66 18410858746337357962", "21054139 6 11240006659579018684", "21401589 2 18336832979526135211", "270888 7 18338796702534002253", "328310 18 17775292667997749250", "3711267 37 17749960002986014588", "397830 11 10881683555550046926", "5104073 3 17894908521252667402", "5718773 13 9007052461855398388", "57634706 229 18272103668762212483", "57724786 102 18191863422837842259", "58260988 647 10590316255544603189", "5937810 71 18270972344850225400", "6327066 14 18337668620894426493", "6328613 192 18408320004417493634", "636775 72 18193837266366063288", "6431902 208 9223234044235995376", "7288768 16 18114749239812615683", "7808743 9 18410853244125841667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45957, 10, -2 }, { 2227, 10, -2 }, { 42, 10, -1 }, { 121, 10, -2 }, { 5784, 10, -2 }, { 28, 10, -2 }, { 2, 10, -1 }, { 236, 10, -1 }, { -18, 10, -1 }, { -732, 10, -2 }, { -5, 10, -2 }, { -68, 10, -2 }, { 15, 10, -2 }, { -156, 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 { 89408, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 59, 67, 29, 73, 12, 86, 6, 37, 66, 23, 65, 69, 64, 19, 20, 76, 25, 5, 34, 14, 54, 87, 89, 80, 53, 56, 18, 27, 81, 44, 50, 47, 71, 88, 68, 84, 49, 52, 79, 74, 7, 46, 31, 21, 13, 28, 63, 2, 83, 9, 35, 45, 3, 33, 82, 39, 41, 32, 75, 17, 36, 60, 8, 38, 78, 62, 58, 24, 40, 4, 77, 55, 15, 26, 85, 61, 48, 57, 42, 70, 22, 72, 11, 16, 10, 51, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1.46", "12 0.14", "15 -0.14", "18 -0.15", "19 -0.15", "2 -0.82", "21 -0.15", "22 -0.15", "23 -0.01", "3 -0.82", "4 -0.82", "48 0.15", "49 0.15", "53 0.15", "54 0.15" } }, { 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 { 11, 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 { "8", "1 13 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 15 18 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }