PC-Compounds ::= { { id { id cid 2998213 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 23, 13, 6, 24, 23, 7, 8, 11, 25, 9, 12, 10, 14, 10, 13, 28, 15, 16, 29, 30, 31, 17, 32, 33, 34, 19, 35, 20, 36, 37, 38, 19, 20, 21, 39, 40, 41, 42, 43, 23, 24, 25, 26, 27, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2993, 10, -3 }, { 7974, 10, -4 }, { 74003, 10, -4 }, { 41429, 10, -4 }, { -30118, 10, -4 }, { 67539, 10, -4 }, { -19274, 10, -4 }, { -2547, 10, -3 }, { -778, 10, -3 }, { -117, 10, -2 }, { -43407, 10, -4 }, { -20905, 10, -4 }, { 5575, 10, -4 }, { -34586, 10, -4 }, { -50085, 10, -4 }, { -50135, 10, -4 }, { 17679, 10, -4 }, { -70215, 10, -4 }, { -63489, 10, -4 }, { -63538, 10, -4 }, { -84545, 10, -4 }, { 53388, 10, -4 }, { 41414, 10, -4 }, { 65314, 10, -4 }, { 55083, 10, -4 }, { 70593, 10, -4 }, { 45325, 10, -4 }, { -5258, 10, -4 }, { -31295, 10, -4 }, { -16134, 10, -4 }, { -1617, 10, -3 }, { -40949, 10, -4 }, { -28923, 10, -4 }, { -40977, 10, -4 }, { -4497, 10, -3 }, { -4506, 10, -3 }, { 16966, 10, -4 }, { 17184, 10, -4 }, { -68576, 10, -4 }, { -68665, 10, -4 }, { -85308, 10, -4 }, { -89756, 10, -4 }, { -89799, 10, -4 }, { 80301, 10, -4 }, { 63754, 10, -4 }, { 71882, 10, -4 }, { 39939, 10, -4 }, { 50196, 10, -4 }, { 38025, 10, -4 } }, y { { 688, 10, -4 }, { -13724, 10, -4 }, { -6373, 10, -4 }, { 20194, 10, -4 }, { 4434, 10, -4 }, { -17629, 10, -4 }, { -3946, 10, -4 }, { 17188, 10, -4 }, { 3503, 10, -4 }, { 16874, 10, -4 }, { 687, 10, -4 }, { -18403, 10, -4 }, { -166, 10, -3 }, { 28632, 10, -4 }, { 1081, 10, -4 }, { -3492, 10, -4 }, { 7676, 10, -4 }, { -6883, 10, -4 }, { -2704, 10, -4 }, { -7278, 10, -4 }, { -10933, 10, -4 }, { -191, 10, -4 }, { 8119, 10, -4 }, { 4056, 10, -4 }, { -13581, 10, -4 }, { 16818, 10, -4 }, { -23153, 10, -4 }, { 25405, 10, -4 }, { -21721, 10, -4 }, { -20984, 10, -4 }, { -24323, 10, -4 }, { 30336, 10, -4 }, { 37836, 10, -4 }, { 26963, 10, -4 }, { 4311, 10, -4 }, { -3857, 10, -4 }, { 12218, 10, -4 }, { 15396, 10, -4 }, { -2372, 10, -4 }, { -10534, 10, -4 }, { -21658, 10, -4 }, { -5466, 10, -4 }, { -8763, 10, -4 }, { 15497, 10, -4 }, { 2124, 10, -3 }, { 23917, 10, -4 }, { -18829, 10, -4 }, { -32303, 10, -4 }, { -26013, 10, -4 } }, z { { 265, 10, -4 }, { -2798, 10, -4 }, { -4097, 10, -4 }, { 3903, 10, -4 }, { 616, 10, -4 }, { 867, 10, -4 }, { -971, 10, -4 }, { 3083, 10, -4 }, { 485, 10, -4 }, { 3047, 10, -4 }, { -137, 10, -4 }, { -3744, 10, -4 }, { -475, 10, -4 }, { 5277, 10, -4 }, { -12377, 10, -4 }, { 11345, 10, -4 }, { 1354, 10, -4 }, { -1654, 10, -4 }, { -13136, 10, -4 }, { 10587, 10, -4 }, { -2463, 10, -4 }, { 407, 10, -4 }, { 1744, 10, -4 }, { -4304, 10, -4 }, { 3504, 10, -4 }, { -9318, 10, -4 }, { 8988, 10, -4 }, { 4702, 10, -4 }, { -4402, 10, -4 }, { -13261, 10, -4 }, { 4163, 10, -4 }, { -3466, 10, -4 }, { 7063, 10, -4 }, { 14008, 10, -4 }, { -21413, 10, -4 }, { 20956, 10, -4 }, { 11301, 10, -4 }, { -6409, 10, -4 }, { -22733, 10, -4 }, { 19599, 10, -4 }, { -451, 10, -3 }, { -10397, 10, -4 }, { 69, 10, -2 }, { -14201, 10, -4 }, { -16631, 10, -4 }, { -109, 10, -3 }, { 17484, 10, -4 }, { 12529, 10, -4 }, { 1348, 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 "002DBFC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701634, 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 { 35522, 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 { "10050765 1 18124598574832173231", "10299344 5 18131071541075706155", "10595046 47 18409168771280389944", "11101153 10 18335706052289360301", "11315181 36 17894635868460022217", "11524674 6 15697997461817476047", "12166972 35 18412265047279458816", "12236239 1 18260548900865440752", "12616971 3 13254785854812027560", "13073987 5 18339359669994457576", "13533116 47 18409726245055511474", "13862211 1 18343018909031588365", "13914758 101 16805599236047749085", "14118638 360 18409451363011855560", "14251764 18 18130791169789435594", "14856354 85 15841551903685491565", "15183329 4 18272368676581115046", "15419008 47 17458056084511278893", "15461852 350 13623537866013173929", "1577012 14 18336270050673354336", "15849732 13 17603304873100949343", "2026 5 17273710750271729070", "21150785 3 17022903453880085286", "21236236 1 18342176623138133977", "21267235 1 18413673504145889824", "21315759 40 17704075109702330315", "21792961 116 18335132065466577557", "22224240 67 14117516550209252397", "23035841 295 17704070716219798983", "23081809 10 18411422778332764368", "23522609 53 17986138333397767016", "23559900 14 18338230586931565528", "335352 9 18341894134495848445", "3633792 109 17603583011225388557", "397830 11 13829265342975817271", "4073 2 17968101979737472098", "4325135 7 17917712400801403783", "5104073 3 18341610356805108240", "5969126 39 18342170060692057621", "59755656 215 18261110751413034682", "9996256 80 18272090478469058105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52221, 10, -2 }, { 2385, 10, -2 }, { 212, 10, -2 }, { 94, 10, -2 }, { 713, 10, -2 }, { 55, 10, -2 }, { -6, 10, -2 }, { -608, 10, -2 }, { -292, 10, -2 }, { 133, 10, -2 }, { 36, 10, -2 }, { -86, 10, -2 }, { -3, 10, -2 }, { -102, 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 { 1128254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2919, 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 { 1, 333, 208, 167, 158, 189, 135, 225, 126, 235, 241, 369, 347, 338, 42, 57, 322, 226, 395, 199, 232, 392, 151, 33, 70, 245, 76, 251, 86, 364, 417, 411, 278, 376, 77, 31, 244, 114, 17, 255, 383, 211, 385, 254, 291, 389, 218, 85, 373, 368, 23, 61, 332, 6, 234, 310, 236, 91, 399, 387, 108, 48, 206, 264, 65, 121, 63, 127, 194, 396, 149, 150, 64, 340, 382, 359, 122, 54, 67, 349, 103, 350, 2, 74, 203, 362, 403, 7, 118, 78, 393, 331, 298, 104, 297, 50, 43, 14, 367, 313, 28, 253, 163, 380, 90, 196, 262, 240, 323, 37, 289, 238, 49, 136, 109, 117, 168, 233, 177, 409, 356, 34, 415, 283, 100, 326, 148, 366, 178, 154, 3, 137, 252, 174, 260, 161, 375, 142, 131, 320, 36, 173, 346, 123, 334, 284, 337, 319, 125, 314, 345, 354, 41, 188, 381, 282, 365, 105, 72, 388, 358, 404, 58, 179, 140, 413, 246, 300, 371, 185, 299, 304, 397, 237, 197, 139, 132, 116, 39, 68, 51, 372, 223, 384, 416, 202, 93, 266, 59, 32, 263, 316, 141, 222, 155, 101, 400, 159, 56, 379, 259, 19, 212, 280, 22, 335, 357, 20, 201, 94, 330, 99, 144, 269, 60, 248, 102, 353, 69, 213, 414, 71, 217, 250, 227, 412, 294, 272, 328, 229, 405, 242, 327, 120, 112, 165, 195, 398, 224, 408, 5, 130, 40, 13, 164, 311, 361, 162, 220, 145, 107, 176, 169, 215, 186, 410, 321, 15, 303, 374, 66, 143, 221, 92, 134, 198, 351, 230, 302, 175, 309, 52, 270, 119, 279, 4, 315, 301, 25, 45, 324, 180, 29, 12, 98, 62, 183, 115, 406, 307, 296, 342, 97, 88, 370, 274, 265, 138, 341, 26, 308, 110, 160, 81, 207, 190, 96, 21, 147, 171, 306, 80, 243, 292, 325, 35, 172, 75, 286, 8, 205, 111, 390, 133, 53, 181, 128, 228, 214, 281, 16, 348, 38, 378, 216, 418, 344, 55, 11, 290, 377, 24, 273, 146, 360, 191, 394, 339, 312, 27, 343, 156, 152, 352, 317, 44, 113, 256, 106, 47, 219, 153, 170, 200, 46, 231, 275, 10, 355, 193, 83, 157, 87, 363, 82, 285, 295, 386, 391, 258, 184, 124, 257, 95, 402, 73, 261, 129, 84, 305, 407, 187, 276, 271, 210, 182, 287, 268, 89, 277, 166, 293, 247, 30, 18, 288, 9, 209, 249, 267, 318, 204, 401, 79, 336, 329, 239, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 -0.15", "11 -0.02", "12 0.18", "13 0.6", "14 0.18", "15 -0.15", "16 -0.15", "17 0.34", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.09", "23 0.81", "24 -0.04", "25 0.11", "26 0.18", "27 0.18", "28 0.15", "3 -0.02", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 0.33", "6 -0.41", "7 -0.33", "8 -0.33", "9 -0.09" } }, { 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 { 6, 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 2 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 3 6 22 24 25 rings", "5 5 7 8 9 10 rings", "6 11 15 16 18 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }