PC-Compounds ::= { { id { id cid 12391 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 2, 3, 16, 17, 4, 18, 19, 5, 20, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -45, 10, -4 }, { -12679, 10, -4 }, { 12581, 10, -4 }, { -25298, 10, -4 }, { 25549, 10, -4 }, { -38263, 10, -4 }, { 38528, 10, -4 }, { -51241, 10, -4 }, { 51132, 10, -4 }, { -64191, 10, -4 }, { 64085, 10, -4 }, { -76758, 10, -4 }, { 76694, 10, -4 }, { -89371, 10, -4 }, { 89275, 10, -4 }, { 6, 10, -4 }, { -52, 10, -4 }, { -1263, 10, -3 }, { -12775, 10, -4 }, { 12639, 10, -4 }, { 12369, 10, -4 }, { -25234, 10, -4 }, { -25197, 10, -4 }, { 2534, 10, -3 }, { 25753, 10, -4 }, { -38375, 10, -4 }, { -38189, 10, -4 }, { 38684, 10, -4 }, { 38593, 10, -4 }, { -51542, 10, -4 }, { -5091, 10, -3 }, { 50734, 10, -4 }, { 51281, 10, -4 }, { -63738, 10, -4 }, { -64831, 10, -4 }, { 6397, 10, -3 }, { 64395, 10, -4 }, { -77059, 10, -4 }, { -7649, 10, -3 }, { 76912, 10, -4 }, { 76561, 10, -4 }, { -89512, 10, -4 }, { -98241, 10, -4 }, { -9008, 10, -3 }, { 89497, 10, -4 }, { 89848, 10, -4 }, { 98175, 10, -4 } }, y { { 4394, 10, -4 }, { -4251, 10, -4 }, { -4246, 10, -4 }, { 4392, 10, -4 }, { 3893, 10, -4 }, { -3751, 10, -4 }, { -4253, 10, -4 }, { 4372, 10, -4 }, { 4429, 10, -4 }, { -3797, 10, -4 }, { -3693, 10, -4 }, { 48, 10, -2 }, { 4947, 10, -4 }, { -3679, 10, -4 }, { -3557, 10, -4 }, { 11029, 10, -4 }, { 10776, 10, -4 }, { -11027, 10, -4 }, { -10486, 10, -4 }, { -10538, 10, -4 }, { -11038, 10, -4 }, { 11318, 10, -4 }, { 10541, 10, -4 }, { 10347, 10, -4 }, { 10599, 10, -4 }, { -9854, 10, -4 }, { -10789, 10, -4 }, { -10985, 10, -4 }, { -10597, 10, -4 }, { 11141, 10, -4 }, { 10759, 10, -4 }, { 11531, 10, -4 }, { 10379, 10, -4 }, { -10891, 10, -4 }, { -9768, 10, -4 }, { -9503, 10, -4 }, { -10928, 10, -4 }, { 1226, 10, -3 }, { 10256, 10, -4 }, { 10759, 10, -4 }, { 12097, 10, -4 }, { -11088, 10, -4 }, { 2647, 10, -4 }, { -8973, 10, -4 }, { -927, 10, -3 }, { -10602, 10, -4 }, { 2805, 10, -4 } }, z { { -727, 10, -4 }, { -869, 10, -4 }, { -788, 10, -4 }, { -476, 10, -4 }, { -325, 10, -4 }, { -826, 10, -4 }, { -125, 10, -4 }, { -239, 10, -4 }, { -289, 10, -4 }, { 108, 10, -4 }, { 699, 10, -4 }, { 1502, 10, -4 }, { 29, 10, -3 }, { 885, 10, -4 }, { 1179, 10, -4 }, { -9457, 10, -4 }, { 8192, 10, -4 }, { 7755, 10, -4 }, { -9889, 10, -4 }, { -9774, 10, -4 }, { 7825, 10, -4 }, { -8984, 10, -4 }, { 8609, 10, -4 }, { 8548, 10, -4 }, { -9011, 10, -4 }, { -9944, 10, -4 }, { 7595, 10, -4 }, { -8783, 10, -4 }, { 8822, 10, -4 }, { -887, 10, -3 }, { 868, 10, -3 }, { 8063, 10, -4 }, { -9503, 10, -4 }, { 8463, 10, -4 }, { -9072, 10, -4 }, { 10005, 10, -4 }, { -7544, 10, -4 }, { -6523, 10, -4 }, { 11004, 10, -4 }, { -9001, 10, -4 }, { 8596, 10, -4 }, { 8943, 10, -4 }, { 1928, 10, -4 }, { -867, 10, -3 }, { 10514, 10, -4 }, { -718, 10, -3 }, { 875, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000306700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -50176, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "11315181 36 17918278671218284067", "12091667 2 18409729565539594893", "14123256 10 18410856555350097024", "14251764 18 18410292497300401265", "14251764 46 18410575088958072194", "155225 1 12391502111086076666", "17834076 25 18410573985151451149", "20621476 8 18409728452140882020", "22224240 67 17312821589060188282", "232437 2 18409449189067398146", "23521765 1 18341894090834051077", "23581129 1 18409448089539575815", "246663 6 16226048885902638290", "33684 2 18410855455833200994", "4325135 7 18408886234839764477", "59567204 34 18059577924523216369", "67123 10 18410575101842948101", "8209 1 18410855464423135596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 3112, 10, -2 }, { 79, 10, -2 }, { 62, 10, -2 }, { 26, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -106, 10, -2 }, { -179, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 544717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 220, 51, 140, 70, 23, 161, 351, 30, 339, 172, 85, 42, 54, 17, 350, 177, 226, 122, 6, 116, 62, 49, 343, 25, 19, 227, 95, 24, 134, 89, 231, 34, 138, 128, 352, 32, 3, 188, 347, 104, 321, 291, 46, 154, 127, 302, 143, 256, 349, 79, 282, 135, 285, 27, 130, 255, 84, 305, 194, 171, 117, 164, 132, 14, 224, 96, 326, 189, 144, 60, 329, 341, 182, 18, 151, 48, 145, 157, 66, 148, 103, 274, 53, 181, 150, 225, 338, 124, 244, 222, 38, 98, 82, 245, 91, 40, 153, 2, 250, 200, 185, 298, 94, 121, 251, 192, 266, 190, 196, 142, 314, 69, 297, 12, 155, 115, 312, 110, 286, 141, 92, 279, 167, 318, 270, 112, 86, 31, 120, 81, 68, 249, 21, 169, 197, 87, 137, 235, 212, 73, 242, 304, 7, 123, 213, 175, 57, 233, 204, 337, 58, 331, 133, 264, 20, 313, 37, 248, 202, 64, 10, 348, 199, 74, 125, 165, 234, 261, 284, 267, 88, 22, 111, 205, 288, 219, 36, 257, 180, 77, 35, 113, 39, 236, 71, 294, 306, 114, 340, 59, 263, 52, 276, 176, 346, 221, 149, 9, 156, 207, 76, 345, 283, 75, 8, 170, 262, 43, 99, 166, 126, 292, 136, 26, 308, 178, 344, 223, 307, 13, 100, 163, 5, 293, 61, 102, 4, 237, 158, 11, 47, 324, 186, 195, 44, 80, 209, 56, 238, 258, 260, 290, 252, 320, 28, 333, 206, 50, 101, 147, 287, 299, 174, 107, 108, 15, 33, 218, 67, 105, 275, 119, 162, 106, 303, 311, 184, 93, 203, 246, 216, 280, 45, 247, 316, 65, 317, 159, 152, 173, 269, 16, 208, 330, 334, 271, 193, 41, 309, 109, 90, 191, 277, 253, 179, 325, 229, 319, 336, 243, 63, 217, 332, 215, 129, 323, 118, 310, 328, 254, 131, 211, 160, 281, 259, 187, 230, 198, 29, 273, 228, 183, 55, 300, 201, 268, 272, 78, 214, 278, 72, 296, 168, 210, 240, 322, 146, 301, 83, 241, 295, 327, 335, 232, 239, 97, 315, 139, 289, 265, 342 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 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 { "2", "1 14 hydrophobe", "1 15 hydrophobe" } } }, count { heavy-atom 15, 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 } } }