PC-Compounds ::= { { id { id cid 66879395 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 8, 6, 8, 12, 8, 10, 10, 9, 29, 30, 9, 18, 19, 10, 11, 20, 21, 22, 23, 13, 14, 24, 25, 26, 15, 27, 16, 28, 17, 31, 17, 32, 33 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -15935, 10, -4 }, { -30703, 10, -4 }, { -841, 10, -3 }, { -311, 10, -4 }, { -31701, 10, -4 }, { -33404, 10, -4 }, { 14945, 10, -4 }, { -18789, 10, -4 }, { -29176, 10, -4 }, { 162, 10, -3 }, { 23902, 10, -4 }, { -41824, 10, -4 }, { 21676, 10, -4 }, { 34507, 10, -4 }, { 30055, 10, -4 }, { 42887, 10, -4 }, { 40661, 10, -4 }, { -44053, 10, -4 }, { -27999, 10, -4 }, { 19988, 10, -4 }, { 13043, 10, -4 }, { -18525, 10, -4 }, { -34722, 10, -4 }, { -50446, 10, -4 }, { -38794, 10, -4 }, { -45217, 10, -4 }, { 13461, 10, -4 }, { 36348, 10, -4 }, { -26302, 10, -4 }, { -28366, 10, -4 }, { 28324, 10, -4 }, { 51142, 10, -4 }, { 47186, 10, -4 } }, y { { -24445, 10, -4 }, { -2989, 10, -4 }, { -5055, 10, -4 }, { -25529, 10, -4 }, { 34266, 10, -4 }, { 10058, 10, -4 }, { -12248, 10, -4 }, { -9339, 10, -4 }, { 21312, 10, -4 }, { -14507, 10, -4 }, { -2723, 10, -4 }, { -8617, 10, -4 }, { 11014, 10, -4 }, { -7555, 10, -4 }, { 1992, 10, -3 }, { 135, 10, -3 }, { 15088, 10, -4 }, { 1091, 10, -3 }, { 10737, 10, -4 }, { -21898, 10, -4 }, { -8498, 10, -4 }, { 20489, 10, -4 }, { 20703, 10, -4 }, { -1857, 10, -4 }, { -10134, 10, -4 }, { -18104, 10, -4 }, { 14916, 10, -4 }, { -18232, 10, -4 }, { 35073, 10, -4 }, { 41665, 10, -4 }, { 30616, 10, -4 }, { -2411, 10, -4 }, { 22021, 10, -4 } }, z { { 7545, 10, -4 }, { 1191, 10, -4 }, { -6928, 10, -4 }, { 165, 10, -3 }, { -2031, 10, -4 }, { -5198, 10, -4 }, { -12451, 10, -4 }, { -86, 10, -4 }, { 4156, 10, -4 }, { -5595, 10, -4 }, { -5274, 10, -4 }, { 9127, 10, -4 }, { -6228, 10, -4 }, { 2389, 10, -4 }, { 484, 10, -4 }, { 9101, 10, -4 }, { 8148, 10, -4 }, { -7712, 10, -4 }, { -1473, 10, -3 }, { -13881, 10, -4 }, { -22597, 10, -4 }, { 6603, 10, -4 }, { 13585, 10, -4 }, { 9293, 10, -4 }, { 19544, 10, -4 }, { 4833, 10, -4 }, { -12179, 10, -4 }, { 3239, 10, -4 }, { -10639, 10, -4 }, { 4134, 10, -4 }, { -259, 10, -4 }, { 15073, 10, -4 }, { 13375, 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 "03FC7FA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 337575, 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 { 30686, 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 { "10608611 8 18413112753247346751", "10646746 165 18410858715877039012", "10759866 29 18189341324259095684", "11370993 70 18339355262815043397", "11615756 56 18412547625861583309", "11715629 250 18202006512351260647", "12077114 3 18412542149936406490", "122479 349 18413106182116305790", "12251169 10 18188207718816615430", "12403260 363 18410003338827853023", "12596602 18 17168421683275755776", "12670546 177 11312052167009438994", "12892183 10 18259980505025363746", "13965767 371 17607242056841863341", "14178342 30 17969233252521352743", "14251732 17 18269547244140093664", "14251764 38 18411978031552135205", "14466204 15 18194113028518675714", "18186145 218 17988094313090698078", "20510252 161 18411986883842982259", "20871999 31 11095880458726909185", "21065199 12 18335982090327441610", "21279426 13 18125729994009570046", "21427221 339 17969483932297806130", "21524375 3 18272369793140905695", "21652331 79 18340207496058646329", "21713013 43 9943535123819219248", "22182937 141 18198071287601243241", "22749437 52 18341332201780360585", "23402539 116 18338507655783533447", "23503958 25 18338255789852087477", "351380 180 18411695500139375175", "6328613 192 18408045096593874652", "6333272 397 18409732880373762627", "7097593 13 18114167671249533234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33378, 10, -2 }, { 847, 10, -2 }, { 307, 10, -2 }, { 1, 10, 0 }, { 139, 10, -2 }, { 146, 10, -2 }, { -1, 10, -2 }, { 395, 10, -2 }, { 239, 10, -2 }, { -244, 10, -2 }, { 19, 10, -2 }, { 25, 10, -2 }, { -17, 10, -2 }, { 79, 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 { 679404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1964, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 97, 191, 211, 257, 210, 11, 281, 93, 194, 92, 268, 258, 71, 279, 236, 240, 250, 269, 197, 203, 22, 214, 254, 219, 126, 272, 212, 103, 48, 81, 221, 76, 247, 262, 163, 252, 201, 274, 206, 34, 161, 238, 146, 246, 237, 141, 216, 49, 264, 72, 202, 104, 5, 199, 119, 157, 213, 241, 79, 263, 230, 128, 6, 190, 64, 94, 196, 115, 266, 195, 184, 47, 188, 144, 133, 21, 204, 108, 29, 170, 150, 205, 158, 193, 138, 169, 121, 95, 109, 85, 100, 249, 231, 177, 270, 208, 32, 63, 143, 218, 123, 209, 273, 276, 261, 129, 256, 101, 207, 282, 125, 43, 116, 99, 259, 67, 224, 189, 86, 24, 25, 200, 228, 243, 7, 105, 142, 245, 102, 10, 26, 154, 120, 232, 124, 114, 253, 37, 160, 235, 251, 35, 4, 112, 122, 46, 106, 16, 110, 113, 220, 78, 111, 73, 178, 52, 23, 277, 265, 30, 9, 225, 127, 33, 91, 175, 186, 68, 39, 167, 227, 82, 271, 260, 36, 19, 132, 77, 222, 223, 255, 162, 2, 96, 185, 183, 267, 187, 17, 192, 229, 135, 38, 90, 18, 164, 234, 137, 84, 153, 139, 107, 89, 13, 181, 65, 62, 226, 40, 244, 45, 136, 53, 215, 70, 74, 242, 69, 145, 44, 278, 50, 57, 14, 233, 140, 41, 8, 134, 179, 117, 147, 198, 180, 248, 275, 182, 130, 87, 176, 152, 3, 155, 55, 83, 54, 165, 66, 172, 28, 118, 159, 98, 166, 51, 131, 173, 75, 58, 88, 149, 148, 217, 59, 280, 56, 42, 20, 156, 27, 60, 174, 168, 12, 15, 171, 80, 151, 31, 239, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.34", "11 -0.14", "12 0.37", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.82", "27 0.15", "28 0.15", "29 0.36", "3 -0.57", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.51", "5 -0.99", "6 0.37", "7 0.32", "8 0.46", "9 0.27" } }, { 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 { 5, 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 { "6", "1 5 cation", "1 5 donor", "3 2 3 8 cation", "3 3 4 10 cation", "5 1 3 4 8 10 rings", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }