PC-Compounds ::= { { id { id cid 60237154 }, 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, 53, 54, 55, 56 }, element { o, o, o, n, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 21, 25, 7, 15, 37, 14, 18, 21, 21, 25, 52, 8, 11, 30, 9, 31, 32, 10, 33, 34, 12, 35, 36, 16, 17, 19, 38, 39, 14, 15, 40, 41, 42, 43, 22, 44, 23, 45, 20, 24, 46, 47, 48, 25, 27, 26, 49, 26, 50, 28, 51, 53, 29, 54, 29, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -1716, 10, -3 }, { 11918, 10, -4 }, { 41238, 10, -4 }, { -14515, 10, -4 }, { 17506, 10, -4 }, { 26492, 10, -4 }, { -22603, 10, -4 }, { -1758, 10, -3 }, { -2734, 10, -4 }, { 2032, 10, -4 }, { -37232, 10, -4 }, { 16727, 10, -4 }, { -37, 10, -2 }, { 9158, 10, -4 }, { -12476, 10, -4 }, { -47101, 10, -4 }, { -40822, 10, -4 }, { 2513, 10, -3 }, { 21596, 10, -4 }, { 33304, 10, -4 }, { 18195, 10, -4 }, { -60562, 10, -4 }, { -54281, 10, -4 }, { 24606, 10, -4 }, { 34168, 10, -4 }, { -64151, 10, -4 }, { 40746, 10, -4 }, { 32021, 10, -4 }, { 4008, 10, -3 }, { -21534, 10, -4 }, { -23552, 10, -4 }, { -19084, 10, -4 }, { 3376, 10, -4 }, { -1154, 10, -4 }, { -4107, 10, -4 }, { 667, 10, -4 }, { -107, 10, -2 }, { 1811, 10, -3 }, { 22887, 10, -4 }, { -1769, 10, -4 }, { -9678, 10, -4 }, { 14785, 10, -4 }, { 6518, 10, -4 }, { -44434, 10, -4 }, { -33374, 10, -4 }, { 20664, 10, -4 }, { 15841, 10, -4 }, { 32129, 10, -4 }, { -68247, 10, -4 }, { -57082, 10, -4 }, { 18729, 10, -4 }, { 26951, 10, -4 }, { -74631, 10, -4 }, { 47092, 10, -4 }, { 31521, 10, -4 }, { 4584, 10, -3 } }, y { { -21578, 10, -4 }, { -21892, 10, -4 }, { 11597, 10, -4 }, { -4832, 10, -4 }, { -19681, 10, -4 }, { -5332, 10, -4 }, { 5186, 10, -4 }, { 19409, 10, -4 }, { 21242, 10, -4 }, { 35368, 10, -4 }, { 3447, 10, -4 }, { 37339, 10, -4 }, { -25966, 10, -4 }, { -30663, 10, -4 }, { -17491, 10, -4 }, { 6164, 10, -4 }, { -87, 10, -3 }, { -12401, 10, -4 }, { 51252, 10, -4 }, { -1675, 10, -4 }, { -16069, 10, -4 }, { 4562, 10, -4 }, { -2472, 10, -4 }, { -1581, 10, -3 }, { 2254, 10, -4 }, { 244, 10, -4 }, { 546, 10, -3 }, { -8706, 10, -4 }, { 1916, 10, -4 }, { 3466, 10, -4 }, { 26728, 10, -4 }, { 21624, 10, -4 }, { 1403, 10, -3 }, { 19297, 10, -4 }, { 42733, 10, -4 }, { 37173, 10, -4 }, { -2545, 10, -4 }, { 35768, 10, -4 }, { 29917, 10, -4 }, { -20689, 10, -4 }, { -3475, 10, -3 }, { -37462, 10, -4 }, { -36665, 10, -4 }, { 9552, 10, -4 }, { -2908, 10, -4 }, { 52986, 10, -4 }, { 58952, 10, -4 }, { 52434, 10, -4 }, { 6682, 10, -4 }, { -5798, 10, -4 }, { -24125, 10, -4 }, { -2768, 10, -4 }, { -994, 10, -4 }, { 13793, 10, -4 }, { -11532, 10, -4 }, { 742, 10, -3 } }, z { { 12809, 10, -4 }, { 26407, 10, -4 }, { 15626, 10, -4 }, { -3063, 10, -4 }, { 3876, 10, -4 }, { 20676, 10, -4 }, { 352, 10, -3 }, { 438, 10, -4 }, { 3813, 10, -4 }, { 364, 10, -4 }, { -56, 10, -4 }, { 4078, 10, -4 }, { -686, 10, -3 }, { -196, 10, -4 }, { 2219, 10, -4 }, { 942, 10, -3 }, { -12823, 10, -4 }, { -5946, 10, -4 }, { 354, 10, -4 }, { -2162, 10, -4 }, { 17516, 10, -4 }, { 6128, 10, -4 }, { -16116, 10, -4 }, { -19566, 10, -4 }, { 12004, 10, -4 }, { -664, 10, -3 }, { -11662, 10, -4 }, { -29052, 10, -4 }, { -25106, 10, -4 }, { 14318, 10, -4 }, { 6026, 10, -4 }, { -10214, 10, -4 }, { -1731, 10, -4 }, { 1449, 10, -3 }, { 5689, 10, -4 }, { -10369, 10, -4 }, { -12197, 10, -4 }, { 14837, 10, -4 }, { -1115, 10, -4 }, { -16236, 10, -4 }, { -9605, 10, -4 }, { -6694, 10, -4 }, { 8597, 10, -4 }, { 19395, 10, -4 }, { -20466, 10, -4 }, { -10414, 10, -4 }, { 5591, 10, -4 }, { 3084, 10, -4 }, { 13503, 10, -4 }, { -26069, 10, -4 }, { -23308, 10, -4 }, { 305, 10, -2 }, { -9208, 10, -4 }, { -8768, 10, -4 }, { -39529, 10, -4 }, { -32483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397256200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624893, 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 { 50771, 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 { "10369192 42 16269920542539315778", "10498660 4 18337402603062389470", "11221954 11 17905893935230401480", "12166972 35 17604141511344920538", "12553582 1 18410296891347792289", "12788726 201 18337398119322403581", "13009979 54 17756140090454937938", "13140716 1 18190738837422737185", "13224815 77 18267016164130869895", "13583140 156 15865222198218243229", "1361 2 17917432051111477871", "15001296 14 18341045328852334333", "15210252 30 18340779177791603528", "15664445 248 18341898476312808064", "161222 10 17702928349187019263", "17492 54 18263380195094712596", "1813 80 18272646810521785689", "19319366 153 17894345588378505178", "23558518 356 17685773927451872021", "23559900 14 18129950094934359909", "2818148 4 17553783766928328043", "34797466 226 17203319014869597899", "394071 54 18272089422429927809", "46194498 28 17060341795025982252", "484985 159 15115115308252204268", "513532 50 18131067126123801670", "53794403 172 18195251241717662365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1096, 10, -2 }, { 425, 10, -2 }, { 216, 10, -2 }, { 1734, 10, -2 }, { 562, 10, -2 }, { 32, 10, -2 }, { 83, 10, -2 }, { 335, 10, -2 }, { -382, 10, -2 }, { -61, 10, -2 }, { -244, 10, -2 }, { -123, 10, -2 }, { 14, 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 { 1187872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 338, 242, 343, 179, 388, 288, 40, 166, 62, 263, 156, 80, 291, 193, 347, 337, 216, 9, 164, 351, 208, 203, 383, 17, 77, 51, 129, 233, 75, 52, 174, 48, 285, 258, 44, 120, 100, 259, 235, 67, 144, 37, 387, 379, 401, 322, 57, 253, 196, 405, 71, 269, 238, 66, 146, 249, 415, 152, 329, 8, 13, 267, 63, 201, 125, 412, 82, 410, 272, 395, 385, 122, 85, 177, 299, 112, 10, 140, 16, 162, 266, 260, 176, 74, 12, 182, 30, 118, 305, 414, 331, 368, 378, 403, 61, 11, 212, 320, 333, 106, 204, 393, 108, 110, 138, 261, 117, 142, 149, 248, 386, 221, 318, 321, 83, 295, 28, 276, 307, 86, 346, 315, 382, 273, 91, 126, 34, 202, 93, 302, 33, 101, 296, 123, 381, 137, 155, 357, 239, 165, 300, 334, 143, 369, 116, 199, 151, 134, 384, 316, 88, 97, 3, 191, 250, 128, 363, 231, 161, 18, 158, 411, 124, 314, 50, 222, 59, 49, 309, 290, 232, 20, 43, 227, 53, 195, 256, 389, 392, 2, 42, 76, 215, 190, 344, 102, 32, 409, 5, 352, 111, 130, 353, 147, 362, 194, 339, 367, 94, 103, 313, 178, 311, 254, 207, 114, 45, 60, 330, 145, 105, 396, 7, 115, 159, 417, 374, 360, 119, 218, 406, 279, 64, 186, 271, 54, 265, 167, 298, 278, 23, 185, 283, 184, 297, 181, 55, 47, 277, 175, 404, 304, 308, 170, 198, 26, 98, 68, 237, 135, 69, 391, 65, 398, 188, 169, 319, 38, 268, 340, 375, 294, 99, 246, 342, 22, 58, 209, 284, 377, 226, 19, 324, 29, 400, 326, 73, 376, 370, 349, 163, 348, 133, 245, 243, 292, 293, 332, 264, 36, 224, 139, 341, 131, 354, 262, 217, 413, 24, 240, 301, 257, 21, 127, 96, 189, 323, 84, 210, 286, 306, 230, 14, 104, 397, 4, 241, 200, 205, 419, 92, 303, 225, 160, 345, 223, 416, 220, 399, 136, 31, 365, 213, 56, 39, 214, 153, 402, 270, 90, 420, 312, 336, 192, 6, 95, 35, 187, 282, 236, 15, 390, 361, 252, 25, 289, 87, 244, 70, 180, 171, 380, 27, 325, 107, 46, 366, 154, 41, 150, 356, 373, 274, 113, 79, 255, 287, 328, 121, 408, 364, 407, 206, 317, 234, 141, 281, 228, 89, 172, 251, 418, 359, 157, 310, 78, 219, 72, 327, 394, 109, 148, 372, 335, 371, 168, 229, 280, 173, 197, 132, 81, 275, 183, 350, 358, 211, 355, 247 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "11 -0.14", "13 0.06", "14 0.3", "15 0.57", "16 -0.15", "17 -0.15", "18 0.12", "2 -0.57", "20 0.09", "21 0.69", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "37 0.37", "4 -0.73", "44 0.15", "45 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.49", "7 0.44" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "4 8 9 10 12 hydrophobe", "6 11 16 17 22 23 26 rings", "6 18 20 24 27 28 29 rings", "6 5 6 18 20 21 25 rings" } } }, count { heavy-atom 29, 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 6 } } }