PC-Compounds ::= { { id { id cid 63402609 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 41, 10, 4, 5, 7, 10, 6, 16, 17, 8, 18, 19, 9, 11, 20, 12, 21, 22, 13, 23, 24, 14, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 10, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 9, bottom 11, below 20, 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, 38, 39, 40, 41 }, conformers { { x { { -1496, 10, -4 }, { -3795, 10, -4 }, { -1366, 10, -4 }, { 1215, 10, -3 }, { -13205, 10, -4 }, { 25587, 10, -4 }, { -296, 10, -3 }, { -27286, 10, -4 }, { 36572, 10, -4 }, { -2159, 10, -4 }, { 30285, 10, -4 }, { -2386, 10, -4 }, { -38045, 10, -4 }, { 40126, 10, -4 }, { -52022, 10, -4 }, { 12357, 10, -4 }, { 11804, 10, -4 }, { -12373, 10, -4 }, { -12217, 10, -4 }, { 24346, 10, -4 }, { 4911, 10, -4 }, { -12248, 10, -4 }, { -2874, 10, -3 }, { -28647, 10, -4 }, { 33418, 10, -4 }, { 45683, 10, -4 }, { 23795, 10, -4 }, { 40391, 10, -4 }, { 30399, 10, -4 }, { -10352, 10, -4 }, { 7248, 10, -4 }, { -3659, 10, -4 }, { -36945, 10, -4 }, { -36804, 10, -4 }, { 43965, 10, -4 }, { 47912, 10, -4 }, { 31482, 10, -4 }, { -53552, 10, -4 }, { -59547, 10, -4 }, { -53714, 10, -4 }, { -2289, 10, -4 } }, y { { -2145, 10, -3 }, { -22157, 10, -4 }, { -84, 10, -4 }, { 4457, 10, -4 }, { 4913, 10, -4 }, { 476, 10, -4 }, { 5626, 10, -4 }, { 1638, 10, -4 }, { 10863, 10, -4 }, { -15513, 10, -4 }, { -13681, 10, -4 }, { 20832, 10, -4 }, { 7689, 10, -4 }, { 12178, 10, -4 }, { 4215, 10, -4 }, { 766, 10, -4 }, { 15388, 10, -4 }, { 15769, 10, -4 }, { 641, 10, -4 }, { 954, 10, -4 }, { 146, 10, -3 }, { 2048, 10, -4 }, { 5669, 10, -4 }, { -922, 10, -3 }, { 20695, 10, -4 }, { 8314, 10, -4 }, { -21192, 10, -4 }, { -15454, 10, -4 }, { -15452, 10, -4 }, { 25686, 10, -4 }, { 24813, 10, -4 }, { 23711, 10, -4 }, { 18591, 10, -4 }, { 3987, 10, -4 }, { 2766, 10, -4 }, { 19766, 10, -4 }, { 15239, 10, -4 }, { -6623, 10, -4 }, { 863, 10, -3 }, { 8047, 10, -4 }, { -31206, 10, -4 } }, z { { 947, 10, -3 }, { -12892, 10, -4 }, { -234, 10, -3 }, { 4252, 10, -4 }, { 6619, 10, -4 }, { -2447, 10, -4 }, { -16762, 10, -4 }, { 1392, 10, -4 }, { 883, 10, -4 }, { -2724, 10, -4 }, { 897, 10, -4 }, { -17985, 10, -4 }, { 10441, 10, -4 }, { 15632, 10, -4 }, { 5565, 10, -4 }, { 14603, 10, -4 }, { 5202, 10, -4 }, { 7992, 10, -4 }, { 16691, 10, -4 }, { -13324, 10, -4 }, { -23174, 10, -4 }, { -21349, 10, -4 }, { -8673, 10, -4 }, { 819, 10, -4 }, { -2835, 10, -4 }, { -4676, 10, -4 }, { -3674, 10, -4 }, { -2938, 10, -4 }, { 11697, 10, -4 }, { -12289, 10, -4 }, { -14689, 10, -4 }, { -28477, 10, -4 }, { 10767, 10, -4 }, { 20684, 10, -4 }, { 19673, 10, -4 }, { 16927, 10, -4 }, { 21595, 10, -4 }, { 5438, 10, -4 }, { 12174, 10, -4 }, { -4548, 10, -4 }, { 8833, 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 "03C7727100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 258181, 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 { 45771, 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 { "10219947 1 18113911437542159925", "10756046 70 17896610672246104869", "10922049 32 17704079494684513503", "11132069 177 18333447647015485217", "12119455 92 18409157801432560973", "122479 349 18201156667193474176", "14993402 34 18114198448446820421", "15775835 57 18343585144017819290", "16945 1 18040155119234514900", "18186145 218 18131069307708666500", "187816 3 11455893567883720312", "19784866 140 9871482997438611297", "20671657 53 12757157865801087495", "20871999 31 13182438032496063028", "21296965 67 11746934304187674095", "21486144 27 18272929445113039156", "22079108 93 17989199391296555793", "23184049 59 18334017189654158573", "23402539 116 17748821930618808965", "23532345 42 17749396948771020517", "23557571 272 17532380755777275861", "2748010 2 17972019371936478140", "298252 57 15698277811122500493", "31174 14 18265050241524681878", "3250762 1 17465651291575688541", "3286 77 18197223550955504374", "366044 4 18202567284540049779", "4072396 5 17603860088160966713", "45790113 53 18191578662785597734", "633830 44 17489594419996436925", "69090 78 18201997746101547530", "81228 2 18047454901696829018", "81539 233 16630252407067918509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 738, 10, -2 }, { 196, 10, -2 }, { 147, 10, -2 }, { 432, 10, -2 }, { 77, 10, -2 }, { -37, 10, -2 }, { -254, 10, -2 }, { 407, 10, -2 }, { -64, 10, -2 }, { -54, 10, -2 }, { -14, 10, -2 }, { -52, 10, -2 }, { 29, 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 { 55208, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 473, 59, 41, 335, 377, 98, 250, 469, 265, 223, 475, 243, 62, 415, 414, 311, 24, 149, 372, 458, 100, 340, 219, 344, 108, 238, 409, 329, 430, 296, 137, 221, 67, 90, 193, 337, 289, 412, 334, 197, 321, 485, 163, 436, 110, 143, 47, 328, 483, 306, 260, 366, 158, 226, 150, 290, 406, 314, 479, 462, 346, 362, 254, 300, 287, 2, 231, 431, 478, 410, 234, 435, 441, 208, 259, 400, 467, 476, 34, 367, 369, 326, 417, 313, 141, 80, 322, 403, 261, 77, 459, 316, 229, 225, 394, 201, 114, 200, 174, 471, 429, 304, 361, 146, 381, 390, 280, 432, 79, 178, 423, 350, 439, 242, 301, 351, 134, 214, 160, 123, 422, 120, 357, 442, 401, 486, 56, 196, 336, 278, 165, 293, 428, 341, 102, 183, 355, 181, 188, 386, 444, 424, 266, 368, 468, 107, 129, 270, 374, 69, 162, 99, 425, 132, 5, 434, 380, 452, 421, 185, 136, 237, 263, 405, 279, 404, 440, 218, 457, 164, 232, 275, 274, 271, 175, 437, 282, 376, 203, 122, 391, 453, 325, 168, 418, 249, 241, 305, 115, 76, 26, 448, 387, 342, 399, 202, 413, 81, 331, 324, 159, 312, 461, 339, 262, 333, 86, 449, 297, 332, 147, 392, 349, 44, 298, 396, 384, 443, 363, 272, 345, 48, 446, 252, 204, 167, 118, 8, 375, 192, 161, 302, 353, 385, 383, 354, 320, 11, 395, 224, 454, 358, 330, 426, 91, 388, 315, 246, 191, 157, 169, 379, 227, 112, 124, 248, 51, 14, 166, 71, 247, 245, 94, 194, 481, 460, 49, 244, 257, 450, 464, 4, 101, 152, 370, 25, 348, 111, 228, 119, 364, 484, 126, 17, 109, 285, 153, 299, 408, 451, 310, 211, 465, 276, 273, 356, 54, 205, 73, 378, 61, 15, 182, 323, 416, 294, 365, 6, 144, 195, 398, 438, 189, 170, 288, 235, 284, 420, 19, 295, 140, 456, 347, 212, 338, 407, 30, 210, 96, 190, 318, 12, 292, 213, 256, 84, 173, 283, 482, 397, 184, 466, 106, 177, 317, 78, 116, 171, 22, 382, 268, 64, 267, 402, 7, 3, 186, 180, 253, 239, 39, 172, 13, 55, 373, 215, 371, 255, 303, 148, 57, 352, 470, 93, 240, 233, 75, 85, 343, 130, 472, 145, 258, 445, 277, 38, 65, 128, 187, 33, 46, 82, 104, 419, 360, 156, 70, 127, 21, 389, 411, 89, 131, 477, 308, 286, 117, 53, 121, 9, 103, 179, 463, 176, 319, 60, 217, 133, 83, 222, 66, 36, 359, 154, 230, 52, 216, 480, 309, 269, 50, 18, 28, 455, 74, 95, 72, 105, 135, 88, 199, 16, 474, 327, 20, 264, 40, 236, 139, 281, 58, 427, 433, 209, 23, 29, 43, 63, 45, 10, 447, 251, 97, 207, 37, 31, 142, 27, 206, 151, 35, 291, 42, 92, 138, 307, 155, 125, 32, 113, 87, 393, 68, 220, 198 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "10 0.66", "2 -0.57", "3 0.06", "41 0.5" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 14 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "5 3 4 6 7 9 hydrophobe", "5 3 5 7 8 13 hydrophobe" } } }, count { heavy-atom 15, 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 } } }