PC-Compounds ::= { { id { id cid 24790396 }, 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, 55, 56, 57, 58, 59, 60 }, element { br, o, o, o, o, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 30, 13, 14, 15, 17, 10, 12, 17, 13, 14, 19, 15, 17, 20, 10, 11, 13, 35, 15, 16, 12, 14, 36, 18, 37, 38, 39, 40, 24, 25, 21, 22, 23, 28, 29, 41, 42, 43, 44, 45, 46, 47, 48, 49, 26, 50, 27, 51, 30, 52, 30, 53, 31, 54, 32, 55, 33, 56, 33, 57, 34, 58, 59, 60 }, order { single, double, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 15, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 11, bottom 18, below 37, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 34031, 10, -4 }, { 4316, 10, -4 }, { 4153, 10, -3 }, { -21098, 10, -4 }, { -13647, 10, -4 }, { -1779, 10, -4 }, { 24612, 10, -4 }, { -2205, 10, -3 }, { 9029, 10, -4 }, { -4258, 10, -4 }, { 19626, 10, -4 }, { 1208, 10, -3 }, { 11858, 10, -4 }, { 30229, 10, -4 }, { -1673, 10, -3 }, { -8197, 10, -4 }, { -12842, 10, -4 }, { 17437, 10, -4 }, { 31545, 10, -4 }, { -34675, 10, -4 }, { 34736, 10, -4 }, { 22565, 10, -4 }, { 44579, 10, -4 }, { 27259, 10, -4 }, { 12562, 10, -4 }, { 32203, 10, -4 }, { 17506, 10, -4 }, { -45089, 10, -4 }, { -36576, 10, -4 }, { 27326, 10, -4 }, { -57405, 10, -4 }, { -48892, 10, -4 }, { -59308, 10, -4 }, { -72482, 10, -4 }, { 10749, 10, -4 }, { 23871, 10, -4 }, { 12105, 10, -4 }, { -304, 10, -4 }, { -10176, 10, -4 }, { -17279, 10, -4 }, { 39986, 10, -4 }, { 41083, 10, -4 }, { 25552, 10, -4 }, { 27925, 10, -4 }, { 20282, 10, -4 }, { 13471, 10, -4 }, { 49452, 10, -4 }, { 42678, 10, -4 }, { 51874, 10, -4 }, { 31152, 10, -4 }, { 5235, 10, -4 }, { 39862, 10, -4 }, { 13672, 10, -4 }, { -4408, 10, -3 }, { -28641, 10, -4 }, { -65473, 10, -4 }, { -50238, 10, -4 }, { -77432, 10, -4 }, { -7128, 10, -3 }, { -79009, 10, -4 } }, y { { -50573, 10, -4 }, { 2644, 10, -3 }, { 6869, 10, -4 }, { 25825, 10, -4 }, { -1859, 10, -3 }, { 1225, 10, -4 }, { 16848, 10, -4 }, { 2596, 10, -4 }, { 21164, 10, -4 }, { 1538, 10, -3 }, { 11152, 10, -4 }, { -2348, 10, -4 }, { 21793, 10, -4 }, { 11354, 10, -4 }, { 15532, 10, -4 }, { 20234, 10, -4 }, { -6446, 10, -4 }, { -14134, 10, -4 }, { 17149, 10, -4 }, { -912, 10, -4 }, { 2807, 10, -4 }, { 23878, 10, -4 }, { 25076, 10, -4 }, { -22324, 10, -4 }, { -16807, 10, -4 }, { -33186, 10, -4 }, { -27669, 10, -4 }, { 8367, 10, -4 }, { -1361, 10, -3 }, { -35858, 10, -4 }, { 4947, 10, -4 }, { -17028, 10, -4 }, { -775, 10, -3 }, { -114, 10, -2 }, { 31249, 10, -4 }, { 14686, 10, -4 }, { -4929, 10, -4 }, { 18273, 10, -4 }, { 31011, 10, -4 }, { 15272, 10, -4 }, { 2792, 10, -4 }, { -2585, 10, -4 }, { -2989, 10, -4 }, { 24297, 10, -4 }, { 34332, 10, -4 }, { 18169, 10, -4 }, { 2645, 10, -3 }, { 35033, 10, -4 }, { 20133, 10, -4 }, { -20319, 10, -4 }, { -10418, 10, -4 }, { -39462, 10, -4 }, { -29555, 10, -4 }, { 18222, 10, -4 }, { -20996, 10, -4 }, { 12228, 10, -4 }, { -2693, 10, -3 }, { -2631, 10, -4 }, { -18692, 10, -4 }, { -15702, 10, -4 } }, z { { 13983, 10, -4 }, { 12541, 10, -4 }, { -6694, 10, -4 }, { -1405, 10, -4 }, { -12851, 10, -4 }, { -15111, 10, -4 }, { 6018, 10, -4 }, { -6119, 10, -4 }, { -10728, 10, -4 }, { -15147, 10, -4 }, { -16088, 10, -4 }, { -18067, 10, -4 }, { 4121, 10, -4 }, { -5333, 10, -4 }, { -6395, 10, -4 }, { -29171, 10, -4 }, { -11599, 10, -4 }, { -10238, 10, -4 }, { 1875, 10, -3 }, { -395, 10, -4 }, { 23123, 10, -4 }, { 29184, 10, -4 }, { 17236, 10, -4 }, { -15811, 10, -4 }, { 2554, 10, -4 }, { -8591, 10, -4 }, { 9774, 10, -4 }, { -265, 10, -4 }, { 5059, 10, -4 }, { 4201, 10, -4 }, { 5318, 10, -4 }, { 10642, 10, -4 }, { 10771, 10, -4 }, { 16733, 10, -4 }, { -14691, 10, -4 }, { -2555, 10, -3 }, { -28739, 10, -4 }, { -36513, 10, -4 }, { -29098, 10, -4 }, { -32797, 10, -4 }, { 3275, 10, -3 }, { 16035, 10, -4 }, { 24482, 10, -4 }, { 38771, 10, -4 }, { 26811, 10, -4 }, { 31379, 10, -4 }, { 2696, 10, -3 }, { 13057, 10, -4 }, { 10752, 10, -4 }, { -25757, 10, -4 }, { 739, 10, -3 }, { -13074, 10, -4 }, { 19768, 10, -4 }, { -4702, 10, -4 }, { 5483, 10, -4 }, { 5281, 10, -4 }, { 14915, 10, -4 }, { 21044, 10, -4 }, { 24817, 10, -4 }, { 9072, 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 "017A457C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1313462, 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 { 56524, 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 { "10165383 225 18269564986903617084", "10674148 151 17346319371523515176", "11070050 100 18271240637854217778", "11578080 2 17971465200896665028", "11796584 16 16805896199151094419", "12047536 79 18271805667163102433", "12156800 1 15359982363344344466", "12293681 25 17824237364005435839", "12422481 6 18265030540266927154", "12633257 1 18057306495532185576", "131258 43 17556600750902057414", "13140716 1 18051693540417504069", "13383661 66 13990076503265706112", "13533116 47 18340216237024170499", "13583140 156 18130779045429783005", "14020679 6 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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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "10 0.36", "11 0.06", "12 0.44", "13 0.57", "14 0.57", "15 0.57", "17 0.69", "18 -0.14", "19 0.3", "2 -0.57", "20 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.11", "31 -0.15", "32 -0.15", "33 -0.14", "34 0.14", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 -0.42", "8 -0.24", "9 0.06" } }, { 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 { 36, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 19 21 22 23 hydrophobe", "5 6 8 10 15 17 rings", "5 6 9 10 11 12 rings", "5 7 9 11 13 14 rings", "6 18 24 25 26 27 30 rings", "6 20 28 29 31 32 33 rings" } } }, count { heavy-atom 34, 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 4 } } }