PC-Compound ::= { id { id cid 11626560 }, 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, 48, 49, 50, 51, 52 }, element { cl, cl, f, o, n, n, n, n, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 26, 27, 28, 21, 22, 7, 10, 15, 13, 14, 40, 17, 20, 23, 23, 50, 51, 11, 12, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 16, 41, 17, 18, 42, 19, 20, 21, 43, 44, 23, 24, 25, 45, 26, 27, 46, 47, 48, 28, 29, 30, 30, 49, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 22, above 4, top 24, bottom 25, below 45, parity clockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -23827, 10, -4 }, { -37086, 10, -4 }, { -7524, 10, -4 }, { -33546, 10, -4 }, { 3145, 10, -3 }, { 68931, 10, -4 }, { 35334, 10, -4 }, { -19139, 10, -4 }, { -41774, 10, -4 }, { 41533, 10, -4 }, { 49524, 10, -4 }, { 51027, 10, -4 }, { 60043, 10, -4 }, { 61485, 10, -4 }, { 17967, 10, -4 }, { 12612, 10, -4 }, { 23767, 10, -4 }, { -1389, 10, -4 }, { -10806, 10, -4 }, { -6061, 10, -4 }, { -24352, 10, -4 }, { -38537, 10, -4 }, { -27967, 10, -4 }, { -29624, 10, -4 }, { -52981, 10, -4 }, { -22627, 10, -4 }, { -28524, 10, -4 }, { -14393, 10, -4 }, { -20291, 10, -4 }, { -13226, 10, -4 }, { 35861, 10, -4 }, { 4275, 10, -3 }, { 54462, 10, -4 }, { 5609, 10, -3 }, { 45316, 10, -4 }, { 6604, 10, -3 }, { 55212, 10, -4 }, { 56716, 10, -4 }, { 68527, 10, -4 }, { 73815, 10, -4 }, { 13507, 10, -4 }, { 24028, 10, -4 }, { -7761, 10, -4 }, { 674, 10, -4 }, { -39087, 10, -4 }, { -55452, 10, -4 }, { -56041, 10, -4 }, { -59541, 10, -4 }, { -19267, 10, -4 }, { -48029, 10, -4 }, { -44266, 10, -4 }, { -6812, 10, -4 } }, y { { 9514, 10, -4 }, { 17695, 10, -4 }, { 33547, 10, -4 }, { -7214, 10, -4 }, { -821, 10, -3 }, { 12551, 10, -4 }, { -21014, 10, -4 }, { -37158, 10, -4 }, { -31226, 10, -4 }, { 2441, 10, -4 }, { 3128, 10, -4 }, { 155, 10, -3 }, { 14202, 10, -4 }, { 12689, 10, -4 }, { -6541, 10, -4 }, { -19181, 10, -4 }, { -27687, 10, -4 }, { -22016, 10, -4 }, { -12986, 10, -4 }, { -3386, 10, -3 }, { -16021, 10, -4 }, { 255, 10, -3 }, { -28128, 10, -4 }, { 14736, 10, -4 }, { 5909, 10, -4 }, { 18469, 10, -4 }, { 22068, 10, -4 }, { 29723, 10, -4 }, { 33323, 10, -4 }, { 3715, 10, -3 }, { 11814, 10, -4 }, { 493, 10, -3 }, { -6481, 10, -4 }, { -8192, 10, -4 }, { 2239, 10, -4 }, { 14028, 10, -4 }, { 24039, 10, -4 }, { 22464, 10, -4 }, { 11418, 10, -4 }, { 3634, 10, -4 }, { 3275, 10, -4 }, { -38472, 10, -4 }, { -3634, 10, -4 }, { -41364, 10, -4 }, { -2005, 10, -4 }, { 4706, 10, -4 }, { 15811, 10, -4 }, { -1349, 10, -4 }, { 39218, 10, -4 }, { -27141, 10, -4 }, { -4014, 10, -3 }, { 4591, 10, -3 } }, z { { 26113, 10, -4 }, { -26109, 10, -4 }, { 219, 10, -2 }, { -8802, 10, -4 }, { -1106, 10, -4 }, { -2046, 10, -4 }, { -2132, 10, -4 }, { 6449, 10, -4 }, { 2446, 10, -4 }, { -1041, 10, -4 }, { -1415, 10, -3 }, { 11009, 10, -4 }, { -13555, 10, -4 }, { 10553, 10, -4 }, { -195, 10, -4 }, { -664, 10, -4 }, { -1856, 10, -4 }, { 6, 10, -4 }, { -4853, 10, -4 }, { 5514, 10, -4 }, { -4068, 10, -4 }, { 347, 10, -4 }, { 1621, 10, -4 }, { -18, 10, -4 }, { -3195, 10, -4 }, { 11386, 10, -4 }, { -11765, 10, -4 }, { 11038, 10, -4 }, { -12113, 10, -4 }, { -712, 10, -4 }, { -114, 10, -4 }, { -22586, 10, -4 }, { -16108, 10, -4 }, { 11157, 10, -4 }, { 20348, 10, -4 }, { -22721, 10, -4 }, { -13153, 10, -4 }, { 11957, 10, -4 }, { 18848, 10, -4 }, { -2898, 10, -4 }, { 754, 10, -4 }, { -2562, 10, -4 }, { -9484, 10, -4 }, { 9553, 10, -4 }, { 1027, 10, -3 }, { -13766, 10, -4 }, { 338, 10, -4 }, { 1799, 10, -4 }, { -21189, 10, -4 }, { -4389, 10, -4 }, { 6549, 10, -4 }, { -98, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B1684000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 823737, 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 { 55822, 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 { "100830 39 18409727358000667056", "10290309 65 18336544915764182655", "10670039 82 18338811099876237212", "11135609 187 18191856839465633869", "11434127 23 18131356272276593996", "11607047 403 14977183915832518785", "12107183 9 17898269642816021218", "12156800 1 16194020168220539873", "12596602 18 17168142360314732018", "12788726 201 18261105331058923170", "12978246 48 18333170561791283212", "13402501 40 18200868590831067064", "13560911 43 17824541005456488572", "13561361 72 18195795487568401960", "13947920 24 18410287008395734465", "13994607 96 18341886385905400413", "14251757 5 18337392742265519848", "14394314 77 18341336617613746785", "15001296 14 18044096976354223316", "15347590 135 17895481460983638554", "15463212 79 18187642475007838530", "15513586 35 17608116439559749204", "15776043 110 17678446469081309434", "16989378 47 17125304288350052453", "16992787 43 18338790101945423997", "21049683 271 17903361742693019735", "21095088 737 18269830930524159045", "22907989 373 18129090126912819661", "22956985 138 16819685409797109339", "3117164 225 18045766911368400514", "469060 322 18263943178964553051", "4756261 7 17983606051662571913", "50150288 127 16629417839008694817", "550186 7 18342465867557754910", "6299153 45 18261104120764082970", "6700243 42 17622204503521196302", "7808743 9 18335416876720468202", "9980921 221 18126318331921087644", "9981440 41 18115304458697816515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58308, 10, -2 }, { 1256, 10, -2 }, { 496, 10, -2 }, { 17, 10, -1 }, { 2308, 10, -2 }, { 101, 10, -2 }, { -29, 10, -2 }, { -528, 10, -2 }, { 218, 10, -2 }, { -404, 10, -2 }, { -5, 10, -1 }, { -99, 10, -2 }, { -158, 10, -2 }, { 45, 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 { 1248058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 326, 10, 0 } } } } }, 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 { 4, 150, 145, 189, 385, 377, 234, 197, 167, 396, 175, 349, 239, 315, 346, 101, 176, 164, 388, 154, 181, 305, 338, 283, 275, 337, 252, 249, 384, 207, 241, 372, 350, 190, 177, 126, 343, 297, 339, 373, 75, 165, 331, 231, 363, 41, 128, 130, 202, 72, 311, 23, 271, 317, 333, 211, 87, 49, 193, 299, 217, 237, 371, 132, 191, 345, 374, 169, 209, 98, 358, 149, 383, 320, 8, 269, 131, 397, 218, 93, 290, 144, 92, 359, 362, 307, 136, 84, 375, 185, 57, 108, 52, 325, 227, 157, 76, 355, 171, 129, 160, 110, 357, 335, 260, 328, 280, 183, 244, 312, 213, 141, 368, 296, 10, 35, 71, 206, 382, 221, 303, 378, 168, 62, 73, 336, 379, 199, 386, 91, 155, 215, 42, 376, 302, 352, 140, 48, 369, 254, 392, 51, 235, 278, 250, 319, 173, 115, 179, 198, 389, 219, 365, 69, 323, 266, 272, 40, 265, 233, 186, 100, 178, 192, 277, 347, 18, 256, 139, 137, 119, 38, 74, 263, 159, 308, 89, 43, 96, 9, 30, 314, 34, 222, 116, 243, 61, 399, 236, 125, 55, 102, 390, 381, 284, 184, 88, 195, 85, 205, 214, 151, 321, 21, 24, 172, 66, 120, 148, 103, 29, 15, 356, 135, 342, 83, 133, 259, 162, 298, 81, 204, 201, 117, 330, 200, 332, 292, 188, 5, 329, 158, 261, 142, 109, 80, 300, 106, 282, 3, 370, 387, 341, 226, 86, 14, 313, 156, 225, 240, 394, 232, 245, 90, 104, 46, 324, 220, 82, 121, 318, 79, 281, 105, 208, 7, 327, 380, 286, 37, 361, 124, 63, 64, 32, 20, 295, 68, 123, 138, 224, 310, 247, 322, 367, 47, 153, 285, 45, 16, 127, 26, 289, 348, 393, 152, 170, 143, 19, 230, 187, 287, 273, 301, 25, 174, 246, 264, 364, 257, 161, 11, 33, 258, 304, 340, 294, 147, 306, 111, 276, 212, 6, 182, 13, 146, 122, 134, 242, 344, 39, 229, 60, 28, 253, 67, 56, 351, 112, 196, 99, 54, 77, 50, 27, 251, 288, 113, 59, 238, 53, 1, 395, 316, 31, 398, 279, 194, 366, 17, 65, 334, 326, 44, 262, 223, 268, 107, 248, 353, 203, 255, 210, 291, 360, 216, 274, 78, 2, 114, 95, 354, 267, 12, 118, 391, 97, 309, 228, 94, 163, 180, 293, 270, 58, 166, 70, 36, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.18", "10 0.26", "13 0.27", "14 0.27", "15 -0.3", "16 -0.05", "17 0.14", "18 0.05", "19 -0.15", "2 -0.18", "20 0.16", "21 0.08", "22 0.42", "23 0.41", "24 -0.14", "26 0.18", "27 0.18", "28 0.19", "29 -0.15", "3 -0.19", "30 -0.15", "4 -0.36", "40 0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "49 0.15", "5 0.31", "50 0.4", "51 0.4", "52 0.15", "6 -0.9", "7 -0.71", "8 -0.62", "9 -0.9" } }, { 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 { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "5 5 7 15 16 17 rings", "6 24 26 27 28 29 30 rings", "6 6 10 11 12 13 14 rings", "6 8 18 19 20 21 23 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }