PC-Compounds ::= { { id { id cid 842 }, 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 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14 }, aid2 { 14, 28, 13, 15, 29, 16, 30, 15, 16, 12, 13, 23, 11, 26, 27, 10, 11, 17, 18, 13, 19, 20, 15, 21, 14, 16, 22, 24, 25 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 16, below 22, 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 }, conformers { { x { { -32282, 10, -4 }, { -3091, 10, -4 }, { 32999, 10, -4 }, { -32175, 10, -4 }, { 44155, 10, -4 }, { -49408, 10, -4 }, { -13917, 10, -4 }, { 46629, 10, -4 }, { 22378, 10, -4 }, { 10004, 10, -4 }, { 3529, 10, -3 }, { -27353, 10, -4 }, { -282, 10, -3 }, { -31016, 10, -4 }, { 38144, 10, -4 }, { -37539, 10, -4 }, { 23158, 10, -4 }, { 20997, 10, -4 }, { 9123, 10, -4 }, { 10748, 10, -4 }, { 34841, 10, -4 }, { -27619, 10, -4 }, { -1261, 10, -3 }, { -23602, 10, -4 }, { -40721, 10, -4 }, { 45218, 10, -4 }, { 46958, 10, -4 }, { -1958, 10, -3 }, { 34759, 10, -4 }, { -38899, 10, -4 } }, y { { -22351, 10, -4 }, { 16771, 10, -4 }, { -16999, 10, -4 }, { -2452, 10, -4 }, { -1334, 10, -3 }, { 501, 10, -3 }, { 999, 10, -4 }, { 13232, 10, -4 }, { 10201, 10, -4 }, { 2803, 10, -4 }, { 572, 10, -3 }, { 3762, 10, -4 }, { 7822, 10, -4 }, { -4432, 10, -4 }, { -8959, 10, -4 }, { 2213, 10, -4 }, { 8628, 10, -4 }, { 20993, 10, -4 }, { 4044, 10, -4 }, { -7911, 10, -4 }, { 7446, 10, -4 }, { 14391, 10, -4 }, { -6401, 10, -4 }, { -2935, 10, -4 }, { -1171, 10, -4 }, { 23188, 10, -4 }, { 12161, 10, -4 }, { -24101, 10, -4 }, { -26478, 10, -4 }, { -3313, 10, -4 } }, z { { -12486, 10, -4 }, { -11877, 10, -4 }, { 11818, 10, -4 }, { 19468, 10, -4 }, { -7579, 10, -4 }, { 6766, 10, -4 }, { 1298, 10, -4 }, { -684, 10, -4 }, { -218, 10, -3 }, { 2945, 10, -4 }, { 4757, 10, -4 }, { -3232, 10, -4 }, { -3472, 10, -4 }, { -15632, 10, -4 }, { 215, 10, -3 }, { 7939, 10, -4 }, { -13028, 10, -4 }, { -694, 10, -4 }, { 13802, 10, -4 }, { 77, 10, -3 }, { 15564, 10, -4 }, { -5967, 10, -4 }, { 8138, 10, -4 }, { -23553, 10, -4 }, { -19522, 10, -4 }, { 1002, 10, -4 }, { -10821, 10, -4 }, { -8552, 10, -4 }, { 10008, 10, -4 }, { 26558, 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 "0000034A00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 195074, 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 { 50866, 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 { "10680689 15 18334572443052637421", "12032990 46 17749113278871005216", "12186901 62 14345786150593177863", "13167823 11 18271805756565851319", "13296908 3 17603583036531091864", "13533116 47 16128102126847981047", "13583140 156 15123500415421704126", "13675066 3 18333452045104577589", "13760787 19 17917432055290406420", "14252887 29 18113901567897523344", "14386348 63 17531251659760546369", "15239191 94 18411410683841787974", "15537594 2 18334861593399974702", "18186145 218 16008745822852151676", "19026448 5 17846495963007509716", "19422 9 18130503127849927598", "1986462 14 14923937947073651533", "20281475 54 18342733044244951444", "20432913 95 18408323297802932576", "20645477 70 18336255769901502206", "20871999 31 14273451492451878159", "22094290 60 14273452587489197021", "22485316 2 18412821404235839492", "22926399 37 9943806673495858019", "23503953 91 18060411409163192818", "23503958 8 17988637558003307519", "235170 7 15285636564817602026", "23557571 272 14996281401160358743", "23559900 14 16486710116221753332", "300161 21 18131061649808390408", "351380 180 13182737009411166459", "4175511 318 14345779553381148871", "474 4 10519693506204058522", "573450 72 17632291281159005447", "633830 44 17894630348693661388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29381, 10, -2 }, { 1048, 10, -2 }, { 172, 10, -2 }, { 132, 10, -2 }, { 371, 10, -2 }, { 114, 10, -2 }, { -26, 10, -2 }, { 156, 10, -2 }, { -146, 10, -2 }, { -21, 10, -2 }, { 34, 10, -2 }, { -89, 10, -2 }, { 3, 10, -2 }, { -133, 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 { 559983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 340, 281, 247, 367, 118, 261, 79, 270, 246, 430, 52, 80, 346, 292, 139, 392, 315, 371, 185, 378, 167, 144, 114, 338, 256, 219, 437, 394, 69, 64, 191, 373, 336, 56, 30, 421, 81, 222, 110, 227, 419, 22, 290, 186, 101, 166, 262, 275, 78, 358, 143, 361, 311, 344, 334, 75, 46, 349, 61, 428, 287, 15, 400, 341, 59, 214, 440, 319, 259, 350, 274, 32, 427, 96, 431, 190, 370, 72, 362, 100, 404, 129, 417, 289, 258, 201, 66, 353, 352, 2, 308, 297, 390, 188, 239, 6, 121, 386, 278, 291, 269, 300, 393, 257, 342, 283, 193, 41, 286, 127, 296, 250, 306, 320, 265, 266, 36, 396, 312, 11, 128, 62, 103, 150, 433, 172, 299, 372, 54, 197, 355, 28, 34, 85, 232, 233, 382, 293, 245, 184, 332, 171, 365, 206, 37, 337, 237, 395, 182, 301, 424, 117, 174, 255, 20, 112, 137, 153, 251, 179, 248, 379, 273, 333, 397, 105, 295, 181, 209, 385, 375, 29, 162, 406, 70, 21, 16, 141, 115, 325, 357, 25, 92, 322, 4, 93, 264, 310, 288, 410, 345, 200, 327, 149, 221, 242, 168, 304, 298, 133, 272, 45, 40, 313, 99, 426, 376, 331, 113, 198, 77, 123, 324, 158, 89, 339, 140, 151, 318, 321, 276, 441, 415, 119, 438, 87, 381, 218, 1, 212, 348, 147, 161, 38, 243, 130, 241, 418, 216, 234, 60, 444, 26, 47, 359, 199, 414, 277, 260, 192, 420, 84, 249, 408, 122, 412, 164, 422, 356, 173, 409, 116, 51, 238, 384, 124, 351, 387, 3, 407, 267, 175, 416, 284, 155, 347, 106, 17, 215, 23, 156, 131, 240, 104, 244, 436, 43, 170, 142, 91, 435, 194, 19, 202, 125, 53, 63, 282, 380, 102, 169, 224, 391, 97, 360, 50, 196, 138, 189, 366, 211, 307, 364, 330, 403, 217, 8, 111, 49, 35, 107, 145, 369, 443, 230, 335, 377, 317, 14, 165, 90, 58, 109, 67, 326, 208, 74, 207, 285, 309, 423, 205, 24, 263, 439, 354, 399, 178, 223, 13, 213, 432, 160, 18, 98, 73, 177, 68, 302, 136, 279, 405, 329, 203, 254, 195, 252, 157, 328, 411, 236, 31, 413, 363, 159, 65, 163, 280, 294, 183, 303, 402, 368, 132, 187, 126, 10, 148, 374, 9, 83, 86, 55, 398, 231, 314, 229, 5, 146, 42, 316, 228, 48, 434, 343, 108, 154, 94, 135, 134, 82, 225, 12, 253, 180, 429, 389, 323, 442, 235, 176, 268, 27, 76, 383, 152, 88, 95, 425, 388, 204, 220, 305, 226, 44, 33, 120, 71, 271, 210, 401, 39, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.41", "10 0.06", "11 0.33", "12 0.36", "13 0.57", "14 0.23", "15 0.66", "16 0.66", "2 -0.57", "23 0.37", "26 0.36", "27 0.36", "28 0.18", "29 0.5", "3 -0.65", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.99" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 15 anion", "3 4 6 16 anion" } } }, count { heavy-atom 16, 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 2 } } }