PC-Compounds ::= { { id { id cid 49792219 }, 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 }, element { cl, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 25, 20, 8, 10, 12, 12, 15, 32, 10, 16, 8, 9, 28, 29, 12, 30, 10, 11, 13, 14, 17, 18, 16, 31, 19, 33, 34, 35, 20, 36, 21, 37, 22, 23, 24, 24, 38, 25, 39, 26, 40, 41, 27, 27, 42, 43 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 12, below 30, 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, 42, 43 }, conformers { { x { { -31539, 10, -4 }, { 7413, 10, -4 }, { 11047, 10, -4 }, { -13319, 10, -4 }, { -19839, 10, -4 }, { 26943, 10, -4 }, { 9176, 10, -4 }, { 2983, 10, -4 }, { 18346, 10, -4 }, { 19195, 10, -4 }, { 26024, 10, -4 }, { -10788, 10, -4 }, { 25671, 10, -4 }, { 34222, 10, -4 }, { -33812, 10, -4 }, { 34329, 10, -4 }, { 16523, 10, -4 }, { 34492, 10, -4 }, { -36362, 10, -4 }, { 16198, 10, -4 }, { 34165, 10, -4 }, { -33146, 10, -4 }, { -41959, 10, -4 }, { 2502, 10, -3 }, { -35525, 10, -4 }, { -44336, 10, -4 }, { -41122, 10, -4 }, { 14915, 10, -4 }, { 1922, 10, -4 }, { 2375, 10, -4 }, { 40486, 10, -4 }, { -16654, 10, -4 }, { -37093, 10, -4 }, { -39478, 10, -4 }, { 40618, 10, -4 }, { 9568, 10, -4 }, { 41684, 10, -4 }, { 41031, 10, -4 }, { -28816, 10, -4 }, { -44509, 10, -4 }, { 24763, 10, -4 }, { -48689, 10, -4 }, { -43029, 10, -4 } }, y { { 34683, 10, -4 }, { 41654, 10, -4 }, { -34082, 10, -4 }, { -31387, 10, -4 }, { -18299, 10, -4 }, { -29876, 10, -4 }, { -11382, 10, -4 }, { -25401, 10, -4 }, { -12373, 10, -4 }, { -25417, 10, -4 }, { -2766, 10, -4 }, { -25422, 10, -4 }, { 11084, 10, -4 }, { -6782, 10, -4 }, { -16978, 10, -4 }, { -20258, 10, -4 }, { 19855, 10, -4 }, { 15689, 10, -4 }, { -4952, 10, -4 }, { 33231, 10, -4 }, { 29063, 10, -4 }, { 7791, 10, -4 }, { -6522, 10, -4 }, { 37836, 10, -4 }, { 18964, 10, -4 }, { 4652, 10, -4 }, { 17395, 10, -4 }, { -10018, 10, -4 }, { -327, 10, -3 }, { -29752, 10, -4 }, { 288, 10, -4 }, { -13786, 10, -4 }, { -26179, 10, -4 }, { -16078, 10, -4 }, { -23719, 10, -4 }, { 16432, 10, -4 }, { 8985, 10, -4 }, { 32649, 10, -4 }, { 9016, 10, -4 }, { -16385, 10, -4 }, { 48249, 10, -4 }, { 3429, 10, -4 }, { 26009, 10, -4 } }, z { { -515, 10, -3 }, { 7593, 10, -4 }, { -4815, 10, -4 }, { 3339, 10, -4 }, { -14776, 10, -4 }, { 12359, 10, -4 }, { -13535, 10, -4 }, { -13062, 10, -4 }, { -2007, 10, -4 }, { 234, 10, -3 }, { 4228, 10, -4 }, { -7094, 10, -4 }, { 118, 10, -4 }, { 14761, 10, -4 }, { -11335, 10, -4 }, { 18389, 10, -4 }, { 5947, 10, -4 }, { -9658, 10, -4 }, { -2716, 10, -4 }, { 2001, 10, -4 }, { -13605, 10, -4 }, { -7391, 10, -4 }, { 9965, 10, -4 }, { -7774, 10, -4 }, { 613, 10, -4 }, { 1797, 10, -3 }, { 13294, 10, -4 }, { -22763, 10, -4 }, { -12488, 10, -4 }, { -23112, 10, -4 }, { 20119, 10, -4 }, { -23303, 10, -4 }, { -6367, 10, -4 }, { -20669, 10, -4 }, { 26531, 10, -4 }, { 13573, 10, -4 }, { -14305, 10, -4 }, { -21218, 10, -4 }, { -17294, 10, -4 }, { 13746, 10, -4 }, { -10846, 10, -4 }, { 27846, 10, -4 }, { 19643, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C4DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722762, 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 { 30562, 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 { "10006869 2 18050848024761571971", "10483366 6 17983329000401273574", "10670039 82 18200038472315464516", "10764073 3 17630865245360269008", "10940486 97 18131343116633816294", "12156800 1 13177439394884784548", "12422481 6 18123720125387557058", "12633257 1 18337669711710708691", "12788726 201 16968294302200932464", "12978246 48 18341331107006539209", "13122387 1 18268714900816263493", "13257819 101 15624801968129673632", "13583140 156 17895187758529979419", "14251757 17 17557462965042909940", "14725015 67 15458713301311345459", "14790565 3 18337104674946760344", "15003188 8 17909528593948346409", "151778 21 18339935861068555145", "15475509 8 18341622504022458846", "17093844 170 17475222505804254616", "17921350 177 17898278403805401965", "19311894 1 18056779808293333220", "20465049 17 18195833914207684636", "20739085 24 18338791200966317514", "20764821 26 16968856667923133949", "21665062 11 18338515227378352890", "21796203 349 18121246236735559496", "21864079 5 18341615957626986975", "22113638 7 18051681158132408133", "22749437 52 18058721412826281059", "238918 7 17118582693741591311", "38570 142 18117859887124613164", "469060 322 17029089517152446015", "474 4 18341611499672849807", "474144 1 18410857672068390377", "5048184 11 18341902934615299469", "5081480 168 17414741781448460447", "513202 73 17615677446090538290", "57091435 65 18408890624502413428", "5895379 119 17987514982553710454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52854, 10, -2 }, { 86, 10, -1 }, { 559, 10, -2 }, { 158, 10, -2 }, { 703, 10, -2 }, { 27, 10, -1 }, { -28, 10, -2 }, { 278, 10, -2 }, { -238, 10, -2 }, { -284, 10, -2 }, { 72, 10, -2 }, { -1, 10, -2 }, { -44, 10, -2 }, { -213, 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 { 1160597, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 399, 267, 432, 430, 58, 234, 389, 172, 338, 198, 352, 231, 289, 374, 295, 162, 10, 41, 470, 340, 86, 232, 100, 194, 274, 266, 296, 211, 404, 294, 304, 219, 122, 96, 322, 181, 185, 310, 151, 388, 314, 411, 52, 258, 227, 420, 454, 358, 65, 74, 281, 351, 319, 325, 460, 243, 259, 369, 334, 189, 400, 405, 392, 171, 24, 265, 254, 284, 313, 55, 431, 269, 125, 323, 22, 435, 355, 126, 464, 442, 437, 448, 182, 416, 327, 186, 422, 333, 235, 12, 218, 136, 282, 378, 142, 311, 315, 456, 347, 270, 361, 212, 220, 60, 200, 115, 344, 394, 159, 214, 33, 279, 450, 275, 297, 76, 375, 337, 446, 64, 443, 306, 118, 427, 261, 204, 307, 233, 471, 250, 82, 69, 111, 262, 155, 134, 280, 161, 187, 197, 104, 452, 207, 223, 383, 339, 43, 453, 428, 354, 37, 85, 449, 408, 447, 13, 277, 177, 208, 459, 290, 116, 424, 75, 163, 293, 381, 357, 328, 317, 391, 291, 63, 324, 149, 57, 330, 123, 425, 99, 31, 238, 95, 245, 414, 413, 201, 165, 272, 409, 225, 385, 226, 436, 53, 143, 271, 353, 90, 303, 362, 164, 213, 61, 121, 264, 467, 248, 367, 247, 309, 236, 168, 107, 373, 241, 84, 308, 384, 462, 144, 175, 129, 286, 412, 377, 167, 326, 276, 415, 49, 372, 110, 249, 320, 439, 329, 195, 79, 178, 335, 421, 202, 368, 192, 46, 191, 38, 260, 398, 402, 97, 42, 124, 441, 457, 153, 396, 363, 257, 376, 370, 360, 395, 196, 302, 331, 88, 23, 217, 66, 229, 98, 62, 386, 438, 410, 461, 180, 32, 387, 465, 216, 343, 336, 48, 371, 468, 301, 130, 345, 170, 228, 455, 8, 146, 469, 364, 263, 463, 179, 160, 205, 7, 140, 135, 433, 253, 109, 379, 278, 426, 273, 176, 157, 407, 68, 359, 255, 474, 230, 252, 288, 203, 348, 268, 332, 300, 166, 417, 292, 44, 103, 403, 45, 237, 472, 183, 173, 15, 224, 429, 92, 466, 108, 221, 350, 101, 137, 285, 190, 34, 21, 210, 458, 356, 119, 222, 16, 145, 346, 132, 120, 390, 51, 199, 209, 29, 256, 440, 423, 113, 133, 445, 77, 47, 244, 349, 73, 14, 206, 312, 117, 316, 71, 318, 2, 451, 59, 28, 215, 80, 128, 242, 251, 419, 193, 83, 184, 393, 174, 240, 3, 299, 87, 39, 401, 93, 138, 366, 156, 25, 54, 246, 26, 112, 106, 9, 81, 94, 342, 150, 341, 30, 239, 169, 4, 11, 152, 20, 188, 127, 40, 105, 444, 418, 19, 147, 298, 102, 17, 158, 78, 139, 114, 283, 382, 141, 5, 365, 380, 50, 473, 67, 321, 56, 397, 6, 36, 154, 27, 18, 148, 305, 70, 434, 35, 72, 406, 131, 287, 89, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.39", "12 0.57", "14 -0.15", "15 0.44", "16 0.16", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "3 -0.36", "31 0.15", "32 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.73", "6 -0.62", "7 0.14", "8 0.34", "9 -0.14" } }, { 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 { 56, 10, -1 } }, { 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 { "6", "1 4 acceptor", "1 5 donor", "5 3 7 8 9 10 rings", "6 13 17 18 20 21 24 rings", "6 19 22 23 25 26 27 rings", "6 6 9 10 11 14 16 rings" } } }, count { heavy-atom 27, 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 } } }