PC-Compounds ::= { { id { id cid 66228872 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 6, 8, 11, 26, 11, 5, 21, 22, 6, 7, 12, 13, 14, 9, 15, 16, 10, 11, 17, 18, 19, 20, 23, 24, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 12, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 11, below 17, 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 }, conformers { { x { { -3629, 10, -4 }, { -28993, 10, -4 }, { -29751, 10, -4 }, { 31257, 10, -4 }, { 19989, 10, -4 }, { 10866, 10, -4 }, { 25199, 10, -4 }, { -14282, 10, -4 }, { 34637, 10, -4 }, { -20271, 10, -4 }, { -25022, 10, -4 }, { 14558, 10, -4 }, { 7753, 10, -4 }, { 16448, 10, -4 }, { 16821, 10, -4 }, { 30335, 10, -4 }, { -8347, 10, -4 }, { 44108, 10, -4 }, { 36978, 10, -4 }, { 30063, 10, -4 }, { 27731, 10, -4 }, { 36807, 10, -4 }, { -26162, 10, -4 }, { -12726, 10, -4 }, { -27134, 10, -4 }, { -35953, 10, -4 } }, y { { 3567, 10, -4 }, { -10557, 10, -4 }, { -10102, 10, -4 }, { 11273, 10, -4 }, { 3139, 10, -4 }, { 12275, 10, -4 }, { -8951, 10, -4 }, { 4652, 10, -4 }, { -17955, 10, -4 }, { 18623, 10, -4 }, { -5965, 10, -4 }, { -481, 10, -4 }, { 2105, 10, -3 }, { 16095, 10, -4 }, { -15206, 10, -4 }, { -5543, 10, -4 }, { 2363, 10, -4 }, { -12952, 10, -4 }, { -26926, 10, -4 }, { -21145, 10, -4 }, { 19349, 10, -4 }, { 5946, 10, -4 }, { 21185, 10, -4 }, { 26388, 10, -4 }, { 19114, 10, -4 }, { -17426, 10, -4 } }, z { { -12346, 10, -4 }, { 13262, 10, -4 }, { -941, 10, -3 }, { 748, 10, -3 }, { 2743, 10, -4 }, { -5608, 10, -4 }, { -5288, 10, -4 }, { 2206, 10, -4 }, { 2607, 10, -4 }, { 3257, 10, -4 }, { 1097, 10, -4 }, { 1155, 10, -3 }, { 133, 10, -4 }, { -14245, 10, -4 }, { -8552, 10, -4 }, { -14368, 10, -4 }, { 11116, 10, -4 }, { 4834, 10, -4 }, { -3219, 10, -4 }, { 12025, 10, -4 }, { 12608, 10, -4 }, { 1416, 10, -3 }, { -5629, 10, -4 }, { 4776, 10, -4 }, { 11793, 10, -4 }, { 12478, 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 "03F2928800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96315, 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 { 35579, 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 { "12897270 3 12324254853409648086", "12932764 1 18059863878079177412", "14965852 173 18338518521670587568", "15775835 57 17560805475763733570", "17834069 15 18269559338377726044", "17841504 4 18343016679680032104", "18186145 218 9367352543620535380", "20201158 50 18114738338641811930", "20645477 70 18341040852657843750", "20711983 138 18260268525331688715", "20711985 344 16661758856932533428", "20828058 19 18412258441555674583", "21028194 46 12247688187681850885", "23532345 11 18334011674916358681", "3248919 1 18040998461848946372", "81228 2 17895464826480211965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 599, 10, -2 }, { 177, 10, -2 }, { 108, 10, -2 }, { 176, 10, -2 }, { 7, 10, -2 }, { -1, 10, -1 }, { -242, 10, -2 }, { 116, 10, -2 }, { 15, 10, -2 }, { 22, 10, -2 }, { -36, 10, -2 }, { -7, 10, -2 }, { 14, 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 { 381614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1392, 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 { 3, 327, 194, 255, 116, 373, 279, 274, 193, 205, 113, 292, 258, 60, 245, 291, 24, 339, 337, 110, 51, 280, 379, 356, 284, 22, 99, 307, 353, 211, 266, 111, 106, 191, 240, 14, 323, 369, 48, 299, 67, 400, 350, 137, 386, 390, 90, 346, 326, 98, 20, 366, 302, 173, 396, 322, 254, 371, 63, 257, 117, 273, 27, 210, 17, 212, 239, 405, 343, 217, 319, 19, 376, 33, 235, 215, 203, 330, 199, 335, 12, 262, 399, 334, 59, 231, 185, 370, 65, 377, 324, 196, 150, 332, 53, 177, 18, 256, 336, 151, 198, 395, 306, 300, 186, 341, 219, 160, 250, 315, 221, 140, 164, 148, 222, 242, 154, 156, 338, 392, 318, 76, 79, 388, 397, 2, 329, 136, 285, 325, 201, 298, 278, 218, 145, 403, 252, 238, 406, 226, 170, 243, 71, 354, 261, 321, 259, 169, 380, 267, 385, 122, 264, 253, 37, 394, 224, 36, 342, 121, 297, 114, 401, 153, 149, 96, 86, 197, 126, 208, 179, 97, 152, 289, 172, 61, 391, 220, 383, 64, 375, 328, 283, 398, 234, 29, 384, 39, 130, 89, 251, 312, 92, 272, 308, 35, 229, 232, 88, 277, 181, 9, 288, 16, 223, 287, 263, 281, 189, 230, 270, 236, 183, 42, 402, 352, 349, 227, 372, 237, 275, 105, 45, 176, 304, 206, 132, 247, 333, 66, 200, 382, 85, 228, 62, 81, 268, 131, 241, 178, 207, 155, 387, 348, 135, 271, 7, 309, 269, 56, 167, 139, 276, 115, 142, 11, 187, 331, 286, 124, 171, 119, 290, 246, 4, 316, 248, 100, 73, 282, 260, 23, 93, 112, 225, 192, 213, 75, 249, 103, 202, 305, 295, 74, 146, 83, 180, 195, 357, 311, 303, 38, 84, 347, 82, 30, 1, 389, 120, 94, 54, 157, 361, 233, 72, 47, 216, 104, 158, 50, 364, 52, 70, 184, 317, 310, 40, 49, 128, 161, 301, 55, 168, 144, 313, 378, 214, 175, 209, 314, 368, 182, 109, 78, 355, 159, 359, 26, 404, 32, 340, 320, 127, 95, 294, 363, 80, 69, 77, 293, 118, 13, 147, 265, 15, 296, 43, 125, 165, 367, 108, 141, 188, 68, 133, 138, 41, 351, 204, 362, 365, 46, 393, 358, 34, 345, 57, 21, 360, 244, 28, 10, 91, 129, 163, 123, 107, 344, 143, 381, 374, 5, 87, 102, 58, 190, 174, 101, 134, 8, 31, 162, 44, 6, 166, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "11 0.66", "2 -0.65", "21 0.36", "22 0.36", "26 0.5", "3 -0.57", "4 -0.99", "5 0.27", "6 0.23", "8 0.29" } }, { 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 9 hydrophobe", "3 2 3 11 anion" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }