PC-Compounds ::= { { id { id cid 69762508 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 5, 6, 9, 11, 14, 39, 20, 23, 8, 29, 30, 7, 10, 11, 12, 15, 16, 31, 32, 33, 13, 34, 17, 35, 17, 36, 19, 23, 21, 37, 22, 38, 40, 19, 20, 24, 41, 26, 25, 42, 25, 43, 44, 27, 45, 46, 28, 47, 28, 48, 49 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -7485, 10, -4 }, { -26094, 10, -4 }, { 8086, 10, -4 }, { 32546, 10, -4 }, { -37102, 10, -4 }, { -26122, 10, -4 }, { -15936, 10, -4 }, { -35475, 10, -4 }, { -15094, 10, -4 }, { -36525, 10, -4 }, { -4715, 10, -4 }, { -16152, 10, -4 }, { -36743, 10, -4 }, { 20302, 10, -4 }, { -28535, 10, -4 }, { -40905, 10, -4 }, { -26557, 10, -4 }, { 44383, 10, -4 }, { 32208, 10, -4 }, { 44086, 10, -4 }, { -27026, 10, -4 }, { -39397, 10, -4 }, { 21013, 10, -4 }, { 56612, 10, -4 }, { -32457, 10, -4 }, { 56183, 10, -4 }, { 68559, 10, -4 }, { 68341, 10, -4 }, { -4681, 10, -3 }, { -37636, 10, -4 }, { -18855, 10, -4 }, { -9045, 10, -4 }, { -8574, 10, -4 }, { -44491, 10, -4 }, { -832, 10, -3 }, { -4483, 10, -3 }, { -2424, 10, -3 }, { -46351, 10, -4 }, { 8626, 10, -4 }, { -2673, 10, -3 }, { 32077, 10, -4 }, { -21614, 10, -4 }, { -43624, 10, -4 }, { 12459, 10, -4 }, { 56895, 10, -4 }, { -31278, 10, -4 }, { 56283, 10, -4 }, { 77988, 10, -4 }, { 77617, 10, -4 } }, y { { -5437, 10, -4 }, { 5039, 10, -4 }, { 1192, 10, -3 }, { -15528, 10, -4 }, { -434, 10, -3 }, { 15281, 10, -4 }, { 16175, 10, -4 }, { -15242, 10, -4 }, { 3856, 10, -4 }, { 24572, 10, -4 }, { 6428, 10, -4 }, { 2636, 10, -3 }, { 34759, 10, -4 }, { 5255, 10, -4 }, { -2689, 10, -3 }, { -13711, 10, -4 }, { 35652, 10, -4 }, { 5232, 10, -4 }, { 12161, 10, -4 }, { -88, 10, -2 }, { -37007, 10, -4 }, { -23828, 10, -4 }, { -8466, 10, -4 }, { 11933, 10, -4 }, { -35476, 10, -4 }, { -15678, 10, -4 }, { 4802, 10, -4 }, { -9021, 10, -4 }, { 604, 10, -4 }, { -8827, 10, -4 }, { 2071, 10, -4 }, { 12984, 10, -4 }, { -4522, 10, -4 }, { 24118, 10, -4 }, { 27163, 10, -4 }, { 42008, 10, -4 }, { -28199, 10, -4 }, { -4697, 10, -4 }, { 22021, 10, -4 }, { 43579, 10, -4 }, { 22995, 10, -4 }, { -46073, 10, -4 }, { -22635, 10, -4 }, { -14921, 10, -4 }, { 22752, 10, -4 }, { -43352, 10, -4 }, { -26511, 10, -4 }, { 10013, 10, -4 }, { -14664, 10, -4 } }, z { { -5292, 10, -4 }, { 15566, 10, -4 }, { -2206, 10, -4 }, { -272, 10, -3 }, { 16348, 10, -4 }, { 5835, 10, -4 }, { -3651, 10, -4 }, { 6122, 10, -4 }, { 2491, 10, -3 }, { 5796, 10, -4 }, { -3889, 10, -4 }, { -13178, 10, -4 }, { -3732, 10, -4 }, { -1761, 10, -4 }, { 9395, 10, -4 }, { -6634, 10, -4 }, { -13218, 10, -4 }, { 378, 10, -4 }, { -21, 10, -4 }, { -1031, 10, -4 }, { -88, 10, -4 }, { -16119, 10, -4 }, { -3052, 10, -4 }, { 2125, 10, -4 }, { -12845, 10, -4 }, { -631, 10, -4 }, { 2484, 10, -4 }, { 1108, 10, -4 }, { 15029, 10, -4 }, { 26356, 10, -4 }, { 35045, 10, -4 }, { 25341, 10, -4 }, { 22249, 10, -4 }, { 13176, 10, -4 }, { -20673, 10, -4 }, { -3749, 10, -4 }, { 19292, 10, -4 }, { -9316, 10, -4 }, { -1066, 10, -4 }, { -2064, 10, -3 }, { 1033, 10, -4 }, { 2457, 10, -4 }, { -26051, 10, -4 }, { -4445, 10, -4 }, { 3215, 10, -4 }, { -2023, 10, -3 }, { -1688, 10, -4 }, { 3835, 10, -4 }, { 1378, 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 "04287DCC00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1098114, 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 { 40628, 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 { "10319688 140 16824465000245021899", "10483366 6 18339343225044729663", "11101153 10 18117845614933256692", "11315621 246 18270133425619365526", "11552529 35 18273216408451273505", "11720765 8 17766546225825981717", "12082328 90 8862937295924019754", "12522641 33 18121775033752997717", "12788726 201 18335123298800055411", "13004483 165 18339077215791583399", "13583140 156 18131626786058498856", "13631057 29 18272364334258629998", "14068700 675 16557335171669480871", "14659021 117 18261949760082997074", "14674994 50 17631437016923081535", "14844126 61 18408044013702706713", "14910302 57 18272076245074228753", "15131766 46 14638013311282618383", "15183329 4 10231763262878570752", "15230672 131 17974292028555250086", "15250474 111 18187633679616722210", "15274700 242 17822282445068731811", "15361156 5 17968393268693322412", "15803439 3 17828448450943482421", "15849732 13 18409738387539785715", "17844677 252 18408047308270059772", "17857418 61 18411135870523020042", "18470217 77 18192964171764690864", "18927931 339 18260839210442225194", "21033648 29 18194949756773448448", "21133410 171 17472359682442778754", "21236236 1 18411417306512520894", "23559900 14 18198332039038841473", "255183 313 18269572572026878105", "3027735 51 18271235033439439183", "335507 130 18187380839592642508", "376196 1 17103397373406300157", "397830 11 18129930274762244784", "4073 2 18334296449176713954", "4403749 210 18201423806223452162", "484985 159 18334285479466737159", "5080951 261 17896017906545682068", "508706 21 18333454231437980554", "5104073 3 18340477903700928504", "531348 171 18335419007108669314", "550186 72 18338799047682098524", "57527452 28 16271357647735300319", "5924683 9 18411699902285642232", "59755656 520 18264200323305297309", "6431902 208 18337391664123850706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55541, 10, -2 }, { 1403, 10, -2 }, { 426, 10, -2 }, { 141, 10, -2 }, { 2936, 10, -2 }, { 27, 10, -2 }, { -49, 10, -2 }, { 323, 10, -2 }, { -32, 10, -2 }, { -785, 10, -2 }, { 163, 10, -2 }, { -202, 10, -2 }, { 3, 10, -2 }, { -15, 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 { 1225197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 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 { 5, 43, 127, 13, 27, 10, 133, 12, 49, 60, 106, 112, 17, 54, 104, 7, 69, 20, 82, 62, 99, 136, 37, 129, 56, 34, 4, 9, 86, 93, 78, 81, 92, 16, 58, 107, 89, 132, 47, 14, 51, 19, 116, 125, 141, 50, 30, 138, 109, 90, 135, 103, 84, 44, 73, 40, 128, 77, 48, 55, 123, 63, 23, 140, 18, 85, 21, 97, 68, 142, 15, 57, 100, 70, 119, 118, 42, 121, 124, 83, 41, 25, 46, 134, 38, 117, 11, 115, 111, 72, 29, 2, 130, 6, 91, 74, 101, 75, 28, 26, 67, 102, 113, 98, 33, 8, 87, 35, 122, 71, 94, 80, 53, 139, 31, 22, 24, 66, 88, 64, 45, 65, 120, 126, 137, 61, 131, 96, 52, 105, 108, 39, 114, 36, 95, 79, 59, 76, 110, 3, 1, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.15", "11 0.54", "12 -0.15", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.84", "20 0.31", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.55", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "6 0.1", "7 0.09", "8 -0.14", "9 0.37" } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 18 20 24 26 27 28 rings", "6 4 14 18 19 20 23 rings", "6 6 7 10 12 13 17 rings", "6 8 15 16 21 22 25 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }