PC-Compounds ::= { { id { id cid 53245630 }, 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 { 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 12, 13, 30, 34, 28, 9, 12, 14, 11, 12, 13, 27, 28, 52, 18, 32, 10, 16, 13, 17, 15, 35, 36, 18, 37, 38, 19, 20, 21, 39, 22, 40, 26, 24, 41, 25, 42, 22, 43, 44, 24, 25, 28, 45, 46, 31, 47, 29, 48, 49, 30, 50, 51, 53, 54, 33, 55, 33, 56, 57, 58, 59, 60 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 14635, 10, -4 }, { 24634, 10, -4 }, { -57878, 10, -4 }, { -53786, 10, -4 }, { 29427, 10, -4 }, { 19168, 10, -4 }, { -47482, 10, -4 }, { 14359, 10, -4 }, { 36462, 10, -4 }, { 34824, 10, -4 }, { 986, 10, -3 }, { 20653, 10, -4 }, { 25829, 10, -4 }, { 31413, 10, -4 }, { -4439, 10, -4 }, { 4517, 10, -3 }, { 41672, 10, -4 }, { 23886, 10, -4 }, { -8862, 10, -4 }, { -13302, 10, -4 }, { 51994, 10, -4 }, { 50246, 10, -4 }, { -3101, 10, -3 }, { -22148, 10, -4 }, { -26587, 10, -4 }, { 26967, 10, -4 }, { -60668, 10, -4 }, { -44859, 10, -4 }, { -63849, 10, -4 }, { -54247, 10, -4 }, { 19806, 10, -4 }, { 7608, 10, -4 }, { 9924, 10, -4 }, { -49419, 10, -4 }, { 1162, 10, -3 }, { 11811, 10, -4 }, { 42139, 10, -4 }, { 27789, 10, -4 }, { 47017, 10, -4 }, { 40445, 10, -4 }, { -2165, 10, -4 }, { -10002, 10, -4 }, { 58675, 10, -4 }, { 55539, 10, -4 }, { -25243, 10, -4 }, { -33321, 10, -4 }, { 34693, 10, -4 }, { -68089, 10, -4 }, { -61077, 10, -4 }, { -74106, 10, -4 }, { -63611, 10, -4 }, { -39848, 10, -4 }, { -43944, 10, -4 }, { -54805, 10, -4 }, { 2192, 10, -3 }, { 9, 10, -4 }, { 4215, 10, -4 }, { -39033, 10, -4 }, { -50203, 10, -4 }, { -52645, 10, -4 } }, y { { 8386, 10, -4 }, { 33138, 10, -4 }, { -33135, 10, -4 }, { 19782, 10, -4 }, { -438, 10, -4 }, { 2081, 10, -3 }, { 8243, 10, -4 }, { -21554, 10, -4 }, { 821, 10, -4 }, { 12259, 10, -4 }, { 31147, 10, -4 }, { 9481, 10, -4 }, { 2302, 10, -3 }, { -12489, 10, -4 }, { 27241, 10, -4 }, { -9188, 10, -4 }, { 13714, 10, -4 }, { -24244, 10, -4 }, { 24512, 10, -4 }, { 26342, 10, -4 }, { -7759, 10, -4 }, { 3692, 10, -4 }, { 19983, 10, -4 }, { 20885, 10, -4 }, { 22713, 10, -4 }, { -3699, 10, -3 }, { 3472, 10, -4 }, { 16191, 10, -4 }, { -1003, 10, -3 }, { -2101, 10, -3 }, { -4766, 10, -3 }, { -32176, 10, -4 }, { -45292, 10, -4 }, { -43865, 10, -4 }, { 32916, 10, -4 }, { 40682, 10, -4 }, { -14535, 10, -4 }, { -10767, 10, -4 }, { -18363, 10, -4 }, { 22589, 10, -4 }, { 25302, 10, -4 }, { 28425, 10, -4 }, { -15615, 10, -4 }, { 4822, 10, -4 }, { 19174, 10, -4 }, { 22022, 10, -4 }, { -38713, 10, -4 }, { 10865, 10, -4 }, { 2803, 10, -4 }, { -12949, 10, -4 }, { -9249, 10, -4 }, { 5, 10, -1 }, { -18467, 10, -4 }, { -22323, 10, -4 }, { -57802, 10, -4 }, { -29793, 10, -4 }, { -53455, 10, -4 }, { -41756, 10, -4 }, { -45649, 10, -4 }, { -52884, 10, -4 } }, z { { -24864, 10, -4 }, { 13192, 10, -4 }, { 5217, 10, -4 }, { -9044, 10, -4 }, { -9402, 10, -4 }, { -582, 10, -3 }, { 10056, 10, -4 }, { -2716, 10, -4 }, { 2936, 10, -4 }, { 10763, 10, -4 }, { -10278, 10, -4 }, { -1412, 10, -3 }, { 6317, 10, -4 }, { -17453, 10, -4 }, { -7894, 10, -4 }, { 7602, 10, -4 }, { 22931, 10, -4 }, { -11921, 10, -4 }, { 5051, 10, -4 }, { -18628, 10, -4 }, { 19713, 10, -4 }, { 27378, 10, -4 }, { -3473, 10, -4 }, { 7261, 10, -4 }, { -16417, 10, -4 }, { -164, 10, -2 }, { 13561, 10, -4 }, { -1163, 10, -4 }, { 7276, 10, -4 }, { 11689, 10, -4 }, { -1109, 10, -3 }, { 222, 10, -3 }, { -1599, 10, -4 }, { 9121, 10, -4 }, { -20964, 10, -4 }, { -5233, 10, -4 }, { -18425, 10, -4 }, { -27656, 10, -4 }, { 211, 10, -3 }, { 29085, 10, -4 }, { 13562, 10, -4 }, { -2877, 10, -3 }, { 23126, 10, -4 }, { 3679, 10, -3 }, { 17529, 10, -4 }, { -24921, 10, -4 }, { -23816, 10, -4 }, { 10363, 10, -4 }, { 24485, 10, -4 }, { 9843, 10, -4 }, { -3668, 10, -4 }, { 15893, 10, -4 }, { 8957, 10, -4 }, { 22559, 10, -4 }, { -14342, 10, -4 }, { 9589, 10, -4 }, { 2675, 10, -4 }, { 6392, 10, -4 }, { 19889, 10, -4 }, { 3849, 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 "032C76BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 900736, 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 { 50774, 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 17756994772547824000", "10864689 126 17975135340871788519", "11443803 9 17896623815880155460", "12422481 6 18412542141441612611", "13561361 72 18409167735850549179", "14040221 275 18198315486899742586", "14950920 106 17630336237989782761", "17909252 39 17908711631092320110", "19611394 137 17547557190396607218", "1979834 28 18412266112256618833", "20764821 26 18192999433593266711", "20775530 9 17688321083418338983", "21315759 227 18189895327299520773", "23572383 38 18336821992772801909", "238918 7 18338507565367635274", "24941158 1 16772975621833830710", "25222932 49 17895463804641628728", "392239 28 17774703321249504296", "437795 96 18408884045282760175", "44426695 316 17412209889648804595", "463206 1 18122074095913364063", "50080093 196 18194681695185493739", "50742298 180 17899698152891175843", "613672 6 18263073328203023277", "6176135 31 18411707608232841075", "86090 222 18339367365964071810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6563, 10, -1 }, { 1345, 10, -2 }, { 634, 10, -2 }, { 219, 10, -2 }, { 1993, 10, -2 }, { 77, 10, -1 }, { 2, 10, -1 }, { 502, 10, -2 }, { 838, 10, -2 }, { 183, 10, -2 }, { -147, 10, -2 }, { -233, 10, -2 }, { -45, 10, -2 }, { 389, 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 { 141597, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 357, 10, 0 } } } } }, 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, 228, 44, 187, 166, 121, 213, 55, 83, 107, 191, 155, 209, 53, 173, 189, 49, 185, 9, 211, 103, 80, 160, 5, 164, 158, 98, 34, 159, 207, 197, 218, 216, 84, 108, 161, 196, 230, 70, 170, 176, 26, 227, 104, 175, 79, 231, 201, 167, 208, 168, 150, 134, 205, 178, 122, 165, 120, 95, 171, 180, 116, 112, 119, 27, 204, 152, 203, 87, 45, 199, 174, 99, 149, 25, 222, 188, 105, 128, 17, 194, 92, 67, 224, 202, 192, 31, 51, 23, 195, 156, 223, 82, 133, 151, 63, 154, 190, 163, 214, 221, 215, 90, 124, 220, 56, 18, 37, 81, 193, 229, 68, 172, 4, 93, 141, 40, 153, 138, 186, 127, 48, 91, 226, 200, 89, 58, 3, 15, 102, 69, 136, 198, 22, 97, 184, 212, 225, 32, 72, 109, 12, 10, 135, 110, 177, 126, 217, 130, 182, 143, 131, 75, 43, 111, 113, 21, 65, 47, 115, 132, 144, 129, 46, 6, 60, 219, 57, 183, 117, 35, 86, 146, 100, 85, 39, 139, 142, 181, 76, 36, 62, 2, 74, 38, 140, 114, 42, 52, 145, 73, 148, 14, 29, 106, 30, 206, 77, 50, 78, 64, 179, 24, 20, 33, 28, 7, 11, 54, 61, 41, 16, 88, 13, 96, 66, 157, 125, 137, 162, 19, 59, 8, 169, 123, 101, 210, 94, 118, 71, 147 } } } } }, 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 -0.57", "10 0.09", "11 0.44", "12 0.69", "13 0.54", "14 0.44", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.17", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.3", "28 0.54", "3 -0.56", "30 0.28", "31 -0.15", "32 0.16", "33 -0.15", "34 0.28", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.42", "7 -0.73", "8 -0.62", "9 0.12" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 acceptor", "6 15 19 20 23 24 25 rings", "6 5 6 9 10 12 13 rings", "6 8 18 26 31 32 33 rings", "6 9 10 16 17 21 22 rings" } } }, count { heavy-atom 34, 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 } } }