PC-Compounds ::= { { id { id cid 60618535 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 12, 21, 29, 25, 30, 26, 31, 7, 12, 14, 7, 8, 10, 32, 33, 9, 11, 16, 17, 13, 34, 15, 35, 19, 15, 39, 36, 37, 38, 40, 23, 41, 24, 42, 20, 21, 22, 20, 43, 44, 27, 25, 45, 28, 46, 28, 47, 26, 27, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 12, lbottom 43, right 20, rtop 44, rbottom 18, parity opposite, 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, 55, 56, 57, 58 }, conformers { { x { { 314, 10, -4 }, { -45762, 10, -4 }, { -35632, 10, -4 }, { -61702, 10, -4 }, { 15458, 10, -4 }, { 24281, 10, -4 }, { 18497, 10, -4 }, { 36938, 10, -4 }, { 45018, 10, -4 }, { 16694, 10, -4 }, { 42007, 10, -4 }, { 2712, 10, -4 }, { 21762, 10, -4 }, { 2683, 10, -3 }, { 34419, 10, -4 }, { 53827, 10, -4 }, { 43984, 10, -4 }, { -29992, 10, -4 }, { -8447, 10, -4 }, { -18601, 10, -4 }, { -43079, 10, -4 }, { -27533, 10, -4 }, { 61603, 10, -4 }, { 51761, 10, -4 }, { -38159, 10, -4 }, { -51244, 10, -4 }, { -53704, 10, -4 }, { 6057, 10, -3 }, { -46077, 10, -4 }, { -21981, 10, -4 }, { -74761, 10, -4 }, { 2506, 10, -3 }, { 9646, 10, -4 }, { 6791, 10, -4 }, { 51852, 10, -4 }, { 34557, 10, -4 }, { 23993, 10, -4 }, { 30782, 10, -4 }, { 15849, 10, -4 }, { 38363, 10, -4 }, { 54796, 10, -4 }, { 37161, 10, -4 }, { -7826, 10, -4 }, { -18917, 10, -4 }, { -17184, 10, -4 }, { 68468, 10, -4 }, { 50955, 10, -4 }, { -63634, 10, -4 }, { 66625, 10, -4 }, { -47938, 10, -4 }, { -54178, 10, -4 }, { -36519, 10, -4 }, { -21829, 10, -4 }, { -17529, 10, -4 }, { -16146, 10, -4 }, { -81843, 10, -4 }, { -75965, 10, -4 }, { -77349, 10, -4 } }, y { { -37337, 10, -4 }, { -23543, 10, -4 }, { 30282, 10, -4 }, { 20676, 10, -4 }, { -19768, 10, -4 }, { 874, 10, -4 }, { -5649, 10, -4 }, { 6735, 10, -4 }, { 6748, 10, -4 }, { 992, 10, -4 }, { 12713, 10, -4 }, { -25459, 10, -4 }, { 697, 10, -3 }, { -28141, 10, -4 }, { 1283, 10, -3 }, { -3773, 10, -4 }, { 17285, 10, -4 }, { -545, 10, -3 }, { -16158, 10, -4 }, { -14554, 10, -4 }, { -10268, 10, -4 }, { 8179, 10, -4 }, { -3759, 10, -4 }, { 17301, 10, -4 }, { 1699, 10, -3 }, { 12172, 10, -4 }, { -1457, 10, -4 }, { 6779, 10, -4 }, { -31533, 10, -4 }, { 34384, 10, -4 }, { 14943, 10, -4 }, { -5367, 10, -4 }, { 79, 10, -4 }, { -3464, 10, -4 }, { 17333, 10, -4 }, { -27126, 10, -4 }, { -38684, 10, -4 }, { -25138, 10, -4 }, { 7074, 10, -4 }, { 17487, 10, -4 }, { -12041, 10, -4 }, { 25561, 10, -4 }, { -10703, 10, -4 }, { -20276, 10, -4 }, { 11427, 10, -4 }, { -11947, 10, -4 }, { 25503, 10, -4 }, { -5826, 10, -4 }, { 679, 10, -3 }, { -419, 10, -2 }, { -28269, 10, -4 }, { -31078, 10, -4 }, { 45234, 10, -4 }, { 32459, 10, -4 }, { 29998, 10, -4 }, { 23128, 10, -4 }, { 7958, 10, -4 }, { 1042, 10, -3 } }, z { { -413, 10, -4 }, { -2517, 10, -4 }, { 3991, 10, -4 }, { 4714, 10, -4 }, { 1064, 10, -4 }, { -8905, 10, -4 }, { 3318, 10, -4 }, { -874, 10, -3 }, { 3292, 10, -4 }, { -20608, 10, -4 }, { -20277, 10, -4 }, { 1804, 10, -4 }, { -32148, 10, -4 }, { -2528, 10, -4 }, { -31982, 10, -4 }, { 5791, 10, -4 }, { 12373, 10, -4 }, { -1274, 10, -4 }, { 5236, 10, -4 }, { -3381, 10, -4 }, { -928, 10, -4 }, { 388, 10, -4 }, { 17371, 10, -4 }, { 23954, 10, -4 }, { 2397, 10, -4 }, { 2744, 10, -4 }, { 1082, 10, -4 }, { 26452, 10, -4 }, { 9287, 10, -4 }, { 3504, 10, -4 }, { 4935, 10, -4 }, { 1206, 10, -3 }, { 6212, 10, -4 }, { -2092, 10, -3 }, { -20337, 10, -4 }, { 514, 10, -3 }, { -3132, 10, -4 }, { -12266, 10, -4 }, { -41257, 10, -4 }, { -40965, 10, -4 }, { -1204, 10, -4 }, { 10581, 10, -4 }, { 14588, 10, -4 }, { -12623, 10, -4 }, { -33, 10, -4 }, { 19313, 10, -4 }, { 31026, 10, -4 }, { 1237, 10, -4 }, { 35468, 10, -4 }, { 6349, 10, -4 }, { 15885, 10, -4 }, { 14596, 10, -4 }, { 4977, 10, -4 }, { -6318, 10, -4 }, { 11673, 10, -4 }, { 66, 10, -2 }, { 13287, 10, -4 }, { -47, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CF72700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1305992, 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 { 35528, 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 { "10670039 82 18262537964813436340", "11582403 64 17417795289133450574", "11725454 13 17417519324536321034", "12166972 35 17531803670580061676", "12422481 6 17822560621731799310", "12616971 3 17385445436202952957", "12633257 1 16950004742026527538", "12788726 201 17392214205682990498", "13402501 40 18060412542961245592", "13617811 41 18335423444375089917", "14294032 229 18268164217432221675", "14739800 52 18272080548684057211", "14951699 99 18195518419555366384", "1577012 14 17967536808557581516", "17349148 13 17894352202437846574", "17818456 19 18261391208772477582", "21033648 29 18411975893280388226", "21223535 225 16414100511569850064", "22149856 69 18266480728355295097", "22849341 161 17240196630596715732", "249057 25 17822851012881748967", "3459 39 18200290187637841650", "34797466 226 16917071040807965325", "38570 142 17024900232248831430", "4093350 32 16415481523928712041", "44249763 50 17632005451132838647", "44280116 191 15472579689116091329", "469060 322 18194142882862672539", "474 4 17822587035786217095", "5104073 3 17531534303094910011", "513532 50 18131078082801846998", "7064713 232 18334574646455016014", "9849439 229 18337396036067657580", "9981440 41 18335140895297567491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60951, 10, -2 }, { 1684, 10, -2 }, { 356, 10, -2 }, { 231, 10, -2 }, { 989, 10, -2 }, { 141, 10, -2 }, { -14, 10, -1 }, { -712, 10, -2 }, { 82, 10, -1 }, { 395, 10, -2 }, { 63, 10, -2 }, { -581, 10, -2 }, { -133, 10, -2 }, { -36, 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 { 1305902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3376, 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 { 2, 72, 95, 176, 42, 50, 9, 161, 179, 140, 16, 177, 118, 158, 145, 80, 171, 151, 101, 37, 10, 70, 98, 25, 137, 117, 4, 57, 113, 75, 127, 134, 155, 122, 71, 160, 69, 162, 83, 167, 63, 45, 58, 82, 132, 182, 49, 64, 76, 125, 146, 180, 30, 108, 121, 46, 73, 88, 110, 152, 44, 94, 41, 8, 150, 65, 11, 86, 51, 35, 61, 178, 105, 90, 115, 111, 154, 1, 159, 112, 52, 48, 53, 62, 89, 163, 81, 29, 34, 12, 148, 128, 26, 143, 186, 40, 66, 59, 96, 55, 129, 169, 109, 114, 181, 21, 22, 7, 130, 165, 133, 187, 38, 14, 183, 33, 74, 123, 107, 99, 17, 124, 120, 84, 184, 92, 5, 119, 174, 153, 136, 190, 18, 39, 56, 168, 189, 15, 20, 192, 126, 141, 149, 103, 43, 156, 47, 116, 78, 185, 188, 97, 93, 102, 67, 27, 144, 147, 32, 135, 91, 6, 138, 173, 164, 106, 170, 85, 87, 19, 36, 172, 157, 142, 3, 28, 191, 54, 139, 31, 60, 100, 131, 79, 24, 175, 68, 13, 77, 166, 104, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.62", "13 -0.15", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.03", "19 -0.14", "2 -0.36", "20 -0.18", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "34 0.15", "35 0.15", "39 0.15", "4 -0.36", "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 -0.66", "6 -0.14", "7 0.44" } }, { 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 { 9, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 18 21 22 25 26 27 rings", "6 6 8 10 11 13 15 rings", "6 9 16 17 23 24 28 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }