PC-Compounds ::= { { id { id cid 53346483 }, 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, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, n, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 10, 11, 14, 16, 22, 12, 14, 45, 13, 16, 17, 15, 16, 22, 17, 37, 10, 11, 12, 38, 39, 40, 41, 42, 43, 44, 18, 46, 47, 20, 21, 48, 49, 19, 25, 26, 22, 33, 29, 30, 27, 28, 24, 34, 35, 50, 31, 32, 31, 51, 32, 52, 29, 53, 30, 54, 55, 56, 57, 58, 36, 59, 60, 61, 62, 63, 64, 65, 37, 66, 67 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -66629, 10, -4 }, { -53675, 10, -4 }, { 15546, 10, -4 }, { 23171, 10, -4 }, { -47305, 10, -4 }, { 30709, 10, -4 }, { 19098, 10, -4 }, { 46421, 10, -4 }, { -61523, 10, -4 }, { -54273, 10, -4 }, { -7422, 10, -3 }, { -60359, 10, -4 }, { 3357, 10, -3 }, { -44773, 10, -4 }, { 9485, 10, -4 }, { 21388, 10, -4 }, { 37517, 10, -4 }, { 2676, 10, -3 }, { 34943, 10, -4 }, { -31041, 10, -4 }, { -4695, 10, -4 }, { 25282, 10, -4 }, { 736, 10, -3 }, { 14115, 10, -4 }, { 1286, 10, -3 }, { 34337, 10, -4 }, { -13297, 10, -4 }, { -9264, 10, -4 }, { -2647, 10, -3 }, { -22438, 10, -4 }, { 6538, 10, -4 }, { 28015, 10, -4 }, { 4167, 10, -3 }, { -358, 10, -4 }, { -2016, 10, -4 }, { 50772, 10, -4 }, { 52778, 10, -4 }, { -59643, 10, -4 }, { -47306, 10, -4 }, { -49487, 10, -4 }, { -80903, 10, -4 }, { -80046, 10, -4 }, { -61128, 10, -4 }, { -68059, 10, -4 }, { -39643, 10, -4 }, { 44451, 10, -4 }, { 30272, 10, -4 }, { 11381, 10, -4 }, { 10956, 10, -4 }, { 14999, 10, -4 }, { 6765, 10, -4 }, { 45173, 10, -4 }, { -988, 10, -3 }, { -2785, 10, -4 }, { -32999, 10, -4 }, { -25672, 10, -4 }, { -4299, 10, -4 }, { 3407, 10, -3 }, { 39935, 10, -4 }, { -4383, 10, -4 }, { 6221, 10, -4 }, { -8761, 10, -4 }, { 3373, 10, -4 }, { -6062, 10, -4 }, { -1048, 10, -3 }, { 56107, 10, -4 }, { 59765, 10, -4 } }, y { { -2785, 10, -3 }, { 22245, 10, -4 }, { 13896, 10, -4 }, { 37265, 10, -4 }, { 9779, 10, -4 }, { 5512, 10, -4 }, { 25856, 10, -4 }, { -3073, 10, -4 }, { -8687, 10, -4 }, { -20504, 10, -4 }, { -16633, 10, -4 }, { 4299, 10, -4 }, { -5993, 10, -4 }, { 18509, 10, -4 }, { 36085, 10, -4 }, { 14983, 10, -4 }, { 658, 10, -3 }, { -18454, 10, -4 }, { 17415, 10, -4 }, { 22965, 10, -4 }, { 31493, 10, -4 }, { 27775, 10, -4 }, { -53976, 10, -4 }, { -41608, 10, -4 }, { -18833, 10, -4 }, { -29653, 10, -4 }, { 30932, 10, -4 }, { 27793, 10, -4 }, { 26668, 10, -4 }, { 23528, 10, -4 }, { -30409, 10, -4 }, { -4123, 10, -3 }, { 18404, 10, -4 }, { -51685, 10, -4 }, { -60122, 10, -4 }, { 8594, 10, -4 }, { -1868, 10, -4 }, { -7656, 10, -4 }, { -25748, 10, -4 }, { -1876, 10, -3 }, { -12602, 10, -4 }, { -19405, 10, -4 }, { 2875, 10, -4 }, { 11407, 10, -4 }, { 6366, 10, -4 }, { -7275, 10, -4 }, { -4075, 10, -4 }, { 38467, 10, -4 }, { 45413, 10, -4 }, { -61569, 10, -4 }, { -10256, 10, -4 }, { -29509, 10, -4 }, { 3377, 10, -3 }, { 28298, 10, -4 }, { 26255, 10, -4 }, { 21054, 10, -4 }, { -30486, 10, -4 }, { -49862, 10, -4 }, { 26732, 10, -4 }, { -61143, 10, -4 }, { -47506, 10, -4 }, { -44786, 10, -4 }, { -6202, 10, -3 }, { -69664, 10, -4 }, { -53554, 10, -4 }, { 9137, 10, -4 }, { -9835, 10, -4 } }, z { { 11802, 10, -4 }, { -9777, 10, -4 }, { -2445, 10, -3 }, { 15076, 10, -4 }, { 8709, 10, -4 }, { -9191, 10, -4 }, { -4858, 10, -4 }, { 677, 10, -3 }, { 3906, 10, -4 }, { 10246, 10, -4 }, { 6743, 10, -4 }, { 11616, 10, -4 }, { -17751, 10, -4 }, { -1934, 10, -4 }, { -8874, 10, -4 }, { -13612, 10, -4 }, { 3249, 10, -4 }, { -12878, 10, -4 }, { 11517, 10, -4 }, { -3693, 10, -4 }, { -7058, 10, -4 }, { 7564, 10, -4 }, { 1069, 10, -4 }, { -3809, 10, -4 }, { -11769, 10, -4 }, { -9449, 10, -4 }, { -18025, 10, -4 }, { 5591, 10, -4 }, { -16341, 10, -4 }, { 7273, 10, -4 }, { -7236, 10, -4 }, { -4916, 10, -4 }, { 2374, 10, -3 }, { 14202, 10, -4 }, { -9498, 10, -4 }, { 27409, 10, -4 }, { 18636, 10, -4 }, { -6854, 10, -4 }, { 3638, 10, -4 }, { 19932, 10, -4 }, { 14415, 10, -4 }, { -2092, 10, -4 }, { 22443, 10, -4 }, { 8448, 10, -4 }, { 14415, 10, -4 }, { -18391, 10, -4 }, { -28034, 10, -4 }, { -19417, 10, -4 }, { -3308, 10, -4 }, { 3237, 10, -4 }, { -14453, 10, -4 }, { -10265, 10, -4 }, { -27942, 10, -4 }, { 14288, 10, -4 }, { -25021, 10, -4 }, { 17341, 10, -4 }, { -6461, 10, -4 }, { -2284, 10, -4 }, { 30499, 10, -4 }, { 17988, 10, -4 }, { 21903, 10, -4 }, { 12865, 10, -4 }, { -18847, 10, -4 }, { -5951, 10, -4 }, { -11778, 10, -4 }, { 36827, 10, -4 }, { 20956, 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 "032E00B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 975474, 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 { 60929, 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 { "10794284 68 17756992573545901400", "11285246 1 17250359201170192283", "11443803 9 17897182414953110740", "12758862 65 17701539511366698782", "13561361 72 18409168852594533691", "1361 2 18266469870213824339", "14537116 161 8213604163990049131", "15320291 9 17402611248207621055", "15320467 1 18337403711971372183", "15444296 8 16226590902079971559", "15911013 46 18053102826614335937", "17909252 39 17978513027174736194", "19315092 285 17628617683708626369", "19611394 137 17186141082511322514", "20028762 73 18410012182508277123", "20764821 26 18118150028833805499", "20775438 99 17830419853859699149", "20775530 9 17545331778138197452", "21133410 58 17974279130920992855", "23572383 38 18335977567848224061", "4616759 239 15817884516234754802", "463206 1 16898772684255558538", "50080093 196 18127117805075081711", "50742298 180 17898010376777757355", "57676310 18 17837780290019634159", "59444896 2 17461443809413495092", "6176135 31 18339647849452164243", "86090 222 18341341032211509195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71804, 10, -2 }, { 1368, 10, -2 }, { 819, 10, -2 }, { 209, 10, -2 }, { 2579, 10, -2 }, { 1212, 10, -2 }, { 39, 10, -2 }, { 184, 10, -2 }, { 781, 10, -2 }, { -126, 10, -2 }, { -86, 10, -2 }, { -215, 10, -2 }, { -89, 10, -2 }, { 383, 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 { 1560506, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3882, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 34, 109, 115, 50, 106, 114, 99, 135, 86, 168, 107, 150, 119, 18, 122, 116, 156, 96, 87, 143, 65, 157, 38, 66, 28, 53, 77, 124, 104, 84, 23, 93, 146, 39, 133, 127, 101, 159, 91, 166, 78, 98, 120, 46, 3, 130, 123, 94, 68, 26, 142, 164, 75, 81, 121, 90, 79, 148, 103, 100, 40, 55, 54, 170, 47, 72, 110, 41, 132, 169, 60, 43, 167, 165, 10, 76, 62, 35, 129, 80, 6, 102, 144, 137, 138, 136, 22, 48, 83, 147, 149, 59, 126, 97, 118, 162, 128, 85, 140, 125, 160, 171, 88, 37, 19, 108, 95, 16, 69, 163, 105, 24, 71, 131, 30, 32, 74, 44, 25, 51, 42, 111, 56, 82, 153, 61, 155, 145, 8, 141, 92, 117, 58, 67, 112, 63, 14, 161, 70, 152, 89, 7, 13, 20, 134, 21, 17, 15, 33, 139, 113, 2, 36, 12, 45, 151, 158, 57, 64, 4, 73, 154, 9, 49, 29, 5, 31, 52, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.52", "10 0.26", "11 0.26", "12 0.3", "13 0.44", "14 0.54", "15 0.44", "16 0.69", "17 0.43", "18 -0.14", "19 0.09", "2 -0.57", "20 0.09", "21 -0.14", "22 0.54", "23 0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "36 -0.15", "37 0.16", "4 -0.57", "45 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "66 0.15", "67 0.15", "7 -0.42", "8 -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 { 98, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "3 23 34 35 hydrophobe", "4 1 9 10 11 rings", "6 18 24 25 26 31 32 rings", "6 20 21 27 28 29 30 rings", "6 6 7 16 17 19 22 rings", "6 8 17 19 33 36 37 rings" } } }, count { heavy-atom 37, 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 } } }