PC-Compounds ::= { { id { id cid 67245351 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 6, 12, 16, 8, 9, 12, 7, 10, 28, 12, 13, 13, 8, 11, 21, 22, 23, 10, 24, 25, 26, 27, 29, 30, 31, 14, 15, 32, 33, 16, 17, 18, 19, 34, 20, 35, 20, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 10558, 10, -4 }, { -24132, 10, -4 }, { 23717, 10, -4 }, { 48051, 10, -4 }, { 814, 10, -4 }, { -5276, 10, -4 }, { 47323, 10, -4 }, { 36596, 10, -4 }, { 24082, 10, -4 }, { 35176, 10, -4 }, { 61007, 10, -4 }, { 11864, 10, -4 }, { -8418, 10, -4 }, { -21869, 10, -4 }, { -31285, 10, -4 }, { -31848, 10, -4 }, { -39352, 10, -4 }, { -40479, 10, -4 }, { -47983, 10, -4 }, { -48547, 10, -4 }, { 44806, 10, -4 }, { 39535, 10, -4 }, { 36132, 10, -4 }, { 25701, 10, -4 }, { 1455, 10, -3 }, { 32669, 10, -4 }, { 35976, 10, -4 }, { 5522, 10, -3 }, { 64156, 10, -4 }, { 68659, 10, -4 }, { 6078, 10, -3 }, { -20989, 10, -4 }, { -26604, 10, -4 }, { -38992, 10, -4 }, { -40914, 10, -4 }, { -54262, 10, -4 }, { -55266, 10, -4 } }, y { { 23398, 10, -4 }, { -17117, 10, -4 }, { -32, 10, -4 }, { -14896, 10, -4 }, { 2912, 10, -4 }, { 24917, 10, -4 }, { -1649, 10, -4 }, { 7005, 10, -4 }, { -13811, 10, -4 }, { -21735, 10, -4 }, { 5079, 10, -4 }, { 7237, 10, -4 }, { 13219, 10, -4 }, { 11185, 10, -4 }, { 3097, 10, -4 }, { -10784, 10, -4 }, { 9597, 10, -4 }, { -18167, 10, -4 }, { 2214, 10, -4 }, { -11668, 10, -4 }, { -2843, 10, -4 }, { 9435, 10, -4 }, { 16422, 10, -4 }, { -13656, 10, -4 }, { -1891, 10, -3 }, { -23377, 10, -4 }, { -3161, 10, -3 }, { -20476, 10, -4 }, { 6438, 10, -4 }, { -882, 10, -4 }, { 14942, 10, -4 }, { 6198, 10, -4 }, { 20837, 10, -4 }, { 20405, 10, -4 }, { -28975, 10, -4 }, { 7273, 10, -4 }, { -17417, 10, -4 } }, z { { 4065, 10, -4 }, { -13708, 10, -4 }, { 28, 10, -4 }, { 8, 10, -2 }, { -7226, 10, -4 }, { -1137, 10, -4 }, { 7061, 10, -4 }, { 273, 10, -4 }, { -5036, 10, -4 }, { 1855, 10, -4 }, { 6169, 10, -4 }, { -156, 10, -3 }, { -6701, 10, -4 }, { -12347, 10, -4 }, { -352, 10, -3 }, { -4763, 10, -4 }, { 582, 10, -3 }, { 3333, 10, -4 }, { 13918, 10, -4 }, { 12676, 10, -4 }, { 17685, 10, -4 }, { -10026, 10, -4 }, { 5837, 10, -4 }, { -15889, 10, -4 }, { -3172, 10, -4 }, { 12411, 10, -4 }, { -2819, 10, -4 }, { 5432, 10, -4 }, { -4239, 10, -4 }, { 11266, 10, -4 }, { 10929, 10, -4 }, { -22091, 10, -4 }, { -14604, 10, -4 }, { 6891, 10, -4 }, { 2364, 10, -4 }, { 21193, 10, -4 }, { 18981, 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 "0402152700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 369058, 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 { 35748, 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 { "11370993 144 17845940615103815931", "11552529 35 17416953096832237623", "11796584 16 17603860087902276633", "12251169 10 18202286931035106645", "12553582 1 18413390934042085996", "12596602 18 17275106162547398058", "12633257 1 17917999407864900319", "12670546 177 12396306958316003969", "12714826 92 17967524636995161853", "13103583 49 18201171996216505961", "13402501 40 18334297573619921363", "13533116 47 18196936789475601539", "13544653 18 18335136488180397772", "13551218 46 18410579457510031187", "13740256 8 18261395580489898936", "13911882 115 18341620304519278446", "14123255 352 11167943558522514113", "14252887 29 18060425685929838454", "14341114 176 18272655615046272696", "146900 427 18201153360601789672", "14765038 42 18272100400091588026", "14787075 74 18260547866158033248", "14790565 3 18124877021984170836", "15209289 33 18187087273623617123", "15375462 189 18410291423553302349", "15527383 91 18343022211508440081", "15537594 2 18412268341503109030", "16110190 28 18341618130632453659", "16126227 98 17764585813664042800", "17349148 13 16153710886593455960", "17780758 139 18272651233942260825", "1813 80 17749116586022119549", "18785283 64 18191302887289238720", "19141452 34 18411420609795954671", "193927 3 17676216774851722691", "200 152 13840264779774022252", "20281475 54 18408325514132898221", "20300324 65 11818995180018381735", "20645477 56 11383837086759280397", "20775438 99 12544680718467400937", "21403212 168 18265904567093059481", "21503847 285 14764335064400922242", "21521239 73 11891332083979425360", "21637258 2 16660651790921195267", "21673915 165 18410011022587804978", "221490 88 18267863875022466630", "22393880 68 7853575673531938419", "22950370 63 18409454686820527460", "231179 274 12247684863445689948", "23402539 116 15068618254056268676", "235170 7 15285355098346306626", "23559900 14 18261662736119900556", "23622692 88 18130794468947019101", "2838139 119 10879996834817064331", "3737641 26 18269278976193664538", "4325135 7 17967537891501386772", "5104073 3 18269265765232452328", "5924683 9 17632006559551373655", "7097593 13 18199753720790669293", "83771 10 18335420183739810685", "9862886 166 16950568830536419746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38824, 10, -2 }, { 1245, 10, -2 }, { 233, 10, -2 }, { 109, 10, -2 }, { 628, 10, -2 }, { 11, 10, -2 }, { 2, 10, -2 }, { -467, 10, -2 }, { 462, 10, -2 }, { 14, 10, -2 }, { -6, 10, -2 }, { -103, 10, -2 }, { -5, 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 { 80972, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2229, 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, 248, 125, 213, 225, 123, 345, 110, 53, 326, 93, 295, 113, 192, 207, 222, 220, 185, 164, 336, 149, 310, 343, 183, 148, 31, 176, 82, 62, 36, 337, 67, 239, 304, 96, 210, 284, 303, 252, 184, 342, 79, 315, 274, 28, 23, 261, 194, 330, 341, 117, 250, 312, 40, 147, 190, 230, 266, 64, 200, 262, 232, 278, 203, 305, 327, 56, 104, 33, 267, 37, 328, 246, 335, 169, 265, 197, 271, 293, 138, 22, 130, 287, 100, 316, 294, 81, 120, 233, 209, 189, 65, 24, 254, 214, 180, 333, 18, 80, 286, 231, 141, 318, 170, 144, 103, 55, 152, 306, 98, 83, 145, 143, 174, 157, 73, 223, 119, 84, 128, 212, 61, 324, 19, 17, 322, 32, 178, 41, 219, 307, 114, 255, 172, 153, 137, 292, 281, 208, 188, 181, 92, 331, 159, 329, 173, 151, 142, 301, 25, 249, 263, 116, 191, 332, 175, 234, 215, 133, 34, 139, 58, 72, 47, 227, 94, 75, 242, 111, 311, 162, 4, 42, 165, 224, 325, 122, 196, 320, 89, 218, 140, 300, 167, 44, 296, 279, 193, 45, 272, 20, 237, 163, 97, 158, 291, 221, 199, 260, 226, 27, 59, 86, 228, 201, 268, 195, 15, 177, 257, 308, 273, 57, 106, 217, 131, 155, 136, 238, 74, 288, 264, 198, 101, 35, 160, 8, 132, 99, 340, 338, 258, 46, 156, 240, 43, 317, 21, 298, 11, 280, 290, 314, 251, 52, 49, 91, 10, 154, 109, 259, 206, 309, 121, 321, 235, 202, 339, 30, 204, 256, 60, 76, 126, 216, 70, 205, 297, 247, 344, 211, 313, 13, 146, 171, 166, 276, 112, 77, 107, 16, 90, 66, 277, 68, 38, 168, 3, 48, 186, 289, 285, 102, 26, 88, 269, 253, 12, 108, 63, 150, 323, 5, 134, 95, 2, 71, 236, 299, 179, 241, 51, 85, 105, 115, 245, 243, 39, 319, 135, 282, 187, 302, 124, 182, 54, 9, 283, 118, 129, 6, 87, 275, 7, 229, 50, 78, 161, 69, 14, 334, 270, 127, 244, 29 } } } } }, 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 0.27", "12 0.46", "13 0.34", "14 0.32", "15 -0.14", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "28 0.36", "3 -0.82", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.9", "5 -0.57", "6 -0.51", "7 0.27", "8 0.37", "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 { 42, 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 { "7", "1 4 cation", "1 4 donor", "3 3 5 12 cation", "3 5 6 13 cation", "5 1 5 6 12 13 rings", "6 15 16 17 18 19 20 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }