PC-Compounds ::= { { id { id cid 43808812 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 5, 7, 11, 30, 11, 15, 6, 11, 17, 8, 18, 19, 9, 12, 20, 21, 22, 10, 23, 13, 15, 14, 24, 14, 25, 26, 16, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, 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, 27, 28, 29, 30 }, conformers { { x { { -13024, 10, -4 }, { -31047, 10, -4 }, { -24157, 10, -4 }, { 41985, 10, -4 }, { -20001, 10, -4 }, { -31131, 10, -4 }, { 361, 10, -4 }, { -41672, 10, -4 }, { 904, 10, -3 }, { 22648, 10, -4 }, { -25216, 10, -4 }, { 529, 10, -3 }, { 27578, 10, -4 }, { 18898, 10, -4 }, { 31697, 10, -4 }, { 28751, 10, -4 }, { -13279, 10, -4 }, { -36101, 10, -4 }, { -26695, 10, -4 }, { -37203, 10, -4 }, { -46924, 10, -4 }, { -49122, 10, -4 }, { 5079, 10, -4 }, { -1429, 10, -4 }, { 38156, 10, -4 }, { 22735, 10, -4 }, { 22594, 10, -4 }, { 23714, 10, -4 }, { 38199, 10, -4 }, { -3436, 10, -3 } }, y { { -6826, 10, -4 }, { 2075, 10, -3 }, { 16755, 10, -4 }, { 9881, 10, -4 }, { 193, 10, -4 }, { -8698, 10, -4 }, { -9026, 10, -4 }, { -12546, 10, -4 }, { 1772, 10, -4 }, { -47, 10, -3 }, { 13205, 10, -4 }, { -22067, 10, -4 }, { -13511, 10, -4 }, { -24309, 10, -4 }, { 10789, 10, -4 }, { 24109, 10, -4 }, { 2806, 10, -4 }, { -3684, 10, -4 }, { -17939, 10, -4 }, { -17859, 10, -4 }, { -3743, 10, -4 }, { -19152, 10, -4 }, { 11885, 10, -4 }, { -30514, 10, -4 }, { -15452, 10, -4 }, { -34464, 10, -4 }, { 30299, 10, -4 }, { 22541, 10, -4 }, { 2923, 10, -3 }, { 29283, 10, -4 } }, z { { -5623, 10, -4 }, { 8483, 10, -4 }, { -12823, 10, -4 }, { 8808, 10, -4 }, { 4544, 10, -4 }, { 10117, 10, -4 }, { -3577, 10, -4 }, { -206, 10, -4 }, { -1958, 10, -4 }, { 127, 10, -4 }, { -117, 10, -3 }, { -311, 10, -3 }, { 593, 10, -4 }, { -1025, 10, -4 }, { 1817, 10, -4 }, { -4998, 10, -4 }, { 12836, 10, -4 }, { 18503, 10, -4 }, { 14021, 10, -4 }, { -8665, 10, -4 }, { -4036, 10, -4 }, { 4344, 10, -4 }, { -2319, 10, -4 }, { -4359, 10, -4 }, { 217, 10, -3 }, { -669, 10, -4 }, { 1573, 10, -4 }, { -14575, 10, -4 }, { -7056, 10, -4 }, { 4956, 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 "029C782C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 419247, 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 { 35586, 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 { "10366900 7 18188500188624481640", "10465860 228 18341336583063253272", "10608611 8 18336264531386638693", "10980938 120 18412830187670774130", "11132069 177 18268433601753753531", "11715629 250 18413669123463883838", "12251169 10 18187639267205123874", "12633257 1 18044934571615707520", "12932764 1 17678465164524847267", "13140716 1 18266458706923675226", "13294875 104 16956731348133165233", "14026960 21 18190467240780856816", "14289901 80 18412546517907850707", "14648413 74 18265617576222955043", "15219456 202 18337110072913386971", "15375462 6 18408606971876829591", "15442244 35 18124034524844962778", "15775835 57 18131073782879914122", "16945 1 18263086663759666950", "17834072 14 17894903062453975439", "18186145 218 18130798845244237654", "200 152 18272077310816870503", "20449540 30 18343868805708150065", "20681677 76 18334288734803533639", "21501502 16 18338802217324809859", "21524375 3 18270963578272964638", "22854114 111 18412547604460619298", "23402539 116 18188200026773041131", "23419403 2 16400508151232413778", "23559900 14 18337103458711451379", "2748010 2 18337393738323503358", "305870 269 18410568479520524306", "5104073 3 18337958896296316835", "5283173 99 18114165421039838517", "58051976 378 18342175617361256822", "6049 1 18264223425633416023", "6333272 397 18337674238469114642", "7364860 26 18271528585536852366", "74978 22 18196094330970454543", "81228 2 17334199630099881194", "9709674 26 18408891715535188299", "9882013 296 18334858363309715923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 719, 10, -2 }, { 264, 10, -2 }, { 88, 10, -2 }, { 159, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { 204, 10, -2 }, { -129, 10, -2 }, { -78, 10, -2 }, { 27, 10, -2 }, { 29, 10, -2 }, { 2, 10, -1 }, { 18, 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 { 627997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 234, 388, 370, 277, 354, 68, 225, 413, 380, 311, 372, 441, 449, 392, 359, 428, 275, 423, 445, 319, 105, 220, 425, 302, 382, 426, 446, 148, 237, 376, 322, 160, 408, 420, 437, 158, 250, 341, 91, 397, 443, 153, 409, 417, 276, 391, 371, 115, 306, 385, 394, 215, 260, 368, 320, 145, 161, 389, 209, 126, 447, 356, 30, 353, 318, 121, 403, 430, 334, 244, 199, 177, 123, 37, 393, 344, 448, 363, 308, 175, 238, 419, 271, 412, 150, 358, 257, 343, 438, 173, 112, 357, 324, 210, 375, 266, 202, 51, 163, 335, 395, 378, 365, 164, 172, 262, 421, 194, 407, 205, 327, 36, 245, 340, 326, 282, 285, 439, 167, 197, 33, 314, 179, 72, 330, 70, 440, 169, 128, 442, 291, 176, 154, 349, 259, 17, 422, 141, 75, 290, 416, 240, 155, 429, 312, 186, 235, 190, 224, 292, 328, 193, 331, 261, 309, 195, 351, 204, 130, 405, 400, 200, 415, 101, 248, 374, 203, 198, 23, 300, 63, 384, 56, 307, 120, 188, 191, 361, 92, 143, 54, 50, 444, 35, 345, 183, 411, 336, 373, 211, 231, 230, 350, 316, 136, 137, 53, 325, 297, 418, 146, 295, 367, 252, 305, 216, 87, 182, 434, 404, 433, 387, 284, 450, 229, 113, 435, 149, 196, 98, 73, 168, 241, 362, 49, 236, 201, 157, 310, 347, 151, 431, 65, 206, 129, 254, 333, 270, 398, 390, 139, 29, 12, 386, 346, 352, 272, 396, 111, 337, 399, 24, 246, 381, 360, 432, 125, 140, 255, 410, 116, 31, 249, 427, 69, 227, 59, 315, 58, 321, 369, 293, 258, 174, 339, 7, 142, 192, 135, 181, 20, 165, 268, 159, 94, 185, 79, 221, 218, 223, 379, 71, 267, 100, 232, 329, 107, 104, 289, 406, 212, 436, 256, 118, 280, 16, 119, 57, 134, 288, 278, 424, 213, 208, 90, 39, 323, 78, 144, 178, 55, 189, 401, 26, 102, 228, 296, 28, 114, 10, 377, 402, 264, 81, 52, 313, 286, 85, 279, 338, 233, 96, 122, 317, 110, 15, 99, 342, 67, 22, 294, 47, 242, 273, 414, 3, 27, 247, 251, 127, 162, 77, 106, 11, 364, 170, 45, 304, 109, 82, 184, 180, 9, 80, 299, 147, 8, 156, 117, 124, 86, 366, 217, 243, 61, 138, 214, 187, 40, 298, 95, 34, 83, 25, 21, 348, 93, 219, 41, 301, 13, 383, 222, 48, 283, 5, 89, 60, 269, 62, 171, 19, 332, 103, 281, 239, 88, 303, 2, 132, 18, 166, 64, 38, 274, 265, 108, 97, 226, 66, 207, 133, 152, 6, 287, 74, 42, 46, 84, 131, 32, 44, 76, 263, 43, 4, 14, 355, 253 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 0.09", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.42", "16 0.06", "2 -0.65", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.5", "4 -0.57", "5 0.34", "7 0.08", "9 -0.15" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 2 3 11 anion", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 16, 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 2 } } }