PC-Compounds ::= { { id { id cid 5310346 }, 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 }, element { s, o, o, n, n, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 10, 13, 14, 16, 8, 10, 11, 9, 16, 18, 9, 10, 14, 16, 35, 9, 14, 19, 27, 28, 13, 15, 29, 30, 31, 32, 17, 33, 34, 20, 21, 36, 37, 38, 22, 39, 23, 40, 24, 41, 26, 42, 25, 43, 25, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 11, lbottom 39, right 22, rtop 42, rbottom 26, parity opposite, type planar } }, 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 }, conformers { { x { { -4991, 10, -4 }, { 52246, 10, -4 }, { 55956, 10, -4 }, { 22247, 10, -4 }, { 34299, 10, -4 }, { 13107, 10, -4 }, { 53704, 10, -4 }, { 32628, 10, -4 }, { 26758, 10, -4 }, { 10703, 10, -4 }, { 23405, 10, -4 }, { -30844, 10, -4 }, { -16279, 10, -4 }, { 46725, 10, -4 }, { -4075, 10, -3 }, { 48416, 10, -4 }, { -55218, 10, -4 }, { 27708, 10, -4 }, { 2422, 10, -3 }, { -61567, 10, -4 }, { -61933, 10, -4 }, { 15368, 10, -4 }, { -74948, 10, -4 }, { -75315, 10, -4 }, { -81822, 10, -4 }, { 16177, 10, -4 }, { 32342, 10, -4 }, { 15, 10, -1 }, { -32531, 10, -4 }, { -32953, 10, -4 }, { -14502, 10, -4 }, { -1404, 10, -3 }, { -39009, 10, -4 }, { -38735, 10, -4 }, { 63842, 10, -4 }, { 21227, 10, -4 }, { 21701, 10, -4 }, { 34975, 10, -4 }, { 32601, 10, -4 }, { -56293, 10, -4 }, { -56947, 10, -4 }, { 7021, 10, -4 }, { -80013, 10, -4 }, { -80667, 10, -4 }, { -9224, 10, -3 }, { 24816, 10, -4 }, { 7135, 10, -4 }, { 16957, 10, -4 } }, y { { 8751, 10, -4 }, { 12477, 10, -4 }, { -31388, 10, -4 }, { 8651, 10, -4 }, { -22811, 10, -4 }, { -10653, 10, -4 }, { -955, 10, -3 }, { 141, 10, -4 }, { -11611, 10, -4 }, { 1698, 10, -4 }, { 22366, 10, -4 }, { -312, 10, -4 }, { -4823, 10, -4 }, { 209, 10, -3 }, { -11411, 10, -4 }, { -22027, 10, -4 }, { -7302, 10, -4 }, { -35112, 10, -4 }, { 31848, 10, -4 }, { -1719, 10, -4 }, { -9169, 10, -4 }, { 41683, 10, -4 }, { 2084, 10, -4 }, { -5364, 10, -4 }, { 262, 10, -4 }, { 51202, 10, -4 }, { 23294, 10, -4 }, { 24634, 10, -4 }, { 8342, 10, -4 }, { 3032, 10, -4 }, { -13352, 10, -4 }, { -7924, 10, -4 }, { -20189, 10, -4 }, { -14818, 10, -4 }, { -8979, 10, -4 }, { -38583, 10, -4 }, { -33099, 10, -4 }, { -42941, 10, -4 }, { 30632, 10, -4 }, { -238, 10, -4 }, { -13522, 10, -4 }, { 43007, 10, -4 }, { 6471, 10, -4 }, { -6775, 10, -4 }, { 3227, 10, -4 }, { 49238, 10, -4 }, { 50438, 10, -4 }, { 61462, 10, -4 } }, z { { -5209, 10, -4 }, { -8001, 10, -4 }, { 6009, 10, -4 }, { -5933, 10, -4 }, { 3853, 10, -4 }, { 532, 10, -4 }, { -959, 10, -4 }, { -3488, 10, -4 }, { 456, 10, -4 }, { -3374, 10, -4 }, { -1038, 10, -3 }, { -1582, 10, -4 }, { -532, 10, -4 }, { -4506, 10, -4 }, { 2171, 10, -4 }, { 3207, 10, -4 }, { 1068, 10, -4 }, { 7998, 10, -4 }, { 1189, 10, -4 }, { 1206, 10, -3 }, { -10921, 10, -4 }, { 3364, 10, -4 }, { 1104, 10, -3 }, { -11939, 10, -4 }, { -958, 10, -4 }, { 14834, 10, -4 }, { -1662, 10, -3 }, { -17025, 10, -4 }, { 4964, 10, -4 }, { -11826, 10, -4 }, { -717, 10, -3 }, { 9731, 10, -4 }, { -4193, 10, -4 }, { 12414, 10, -4 }, { -1426, 10, -4 }, { -107, 10, -4 }, { 16921, 10, -4 }, { 10318, 10, -4 }, { 8013, 10, -4 }, { 21441, 10, -4 }, { -19534, 10, -4 }, { -3467, 10, -4 }, { 19587, 10, -4 }, { -21284, 10, -4 }, { -1752, 10, -4 }, { 21262, 10, -4 }, { 20949, 10, -4 }, { 11111, 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 "0051078A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 446514, 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 { 45786, 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 { "10411042 1 18191303768200366678", "12166972 35 18202281399006570489", "12236239 1 18202283611104670495", "13533116 47 18408886248183673573", "13673619 4 18040997297875788991", "13835254 42 18199186192513185936", "13878862 14 18264189453033176317", "13955234 65 18338514256747152465", "14170010 4 18334575758909606620", "14251764 18 18272089401392661503", "14400156 413 18260257564671050764", "15183329 4 18335417959685287995", "15419008 47 17458339728752026373", "15483637 11 18118682106842631981", "17980427 26 17983564497268205724", "19302320 297 18199488610230766161", "21267235 1 18335705980065856158", "2132832 1 18059862748867198385", "21344244 78 18341036433726976320", "22122407 14 18270980019951216825", "221357 26 18187362104000986647", "23559900 14 18040999600558462237", "255183 451 18197787592221782710", "3004659 81 17775291586087957429", "3411729 13 16485830588460205504", "4073 2 18041848453431422451", "44555599 121 18272943713538346137", "46194498 28 17240484723426875300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50725, 10, -2 }, { 2008, 10, -2 }, { 448, 10, -2 }, { 106, 10, -2 }, { 4389, 10, -2 }, { 549, 10, -2 }, { -7, 10, -2 }, { -87, 10, -1 }, { 16, 10, -2 }, { -995, 10, -2 }, { -22, 10, -1 }, { 82, 10, -2 }, { 35, 10, -2 }, { -112, 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 { 1058758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2904, 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, 45, 431, 93, 375, 297, 368, 106, 207, 285, 100, 320, 14, 390, 397, 395, 427, 429, 235, 308, 159, 180, 249, 140, 371, 387, 364, 195, 177, 272, 43, 400, 322, 393, 282, 411, 294, 352, 144, 362, 236, 178, 161, 212, 409, 366, 359, 46, 6, 135, 33, 314, 351, 127, 168, 424, 412, 241, 222, 221, 388, 310, 12, 193, 315, 406, 211, 5, 367, 344, 132, 62, 182, 309, 404, 137, 416, 59, 213, 300, 227, 99, 414, 263, 205, 396, 89, 346, 324, 430, 108, 38, 328, 243, 217, 336, 239, 380, 216, 432, 333, 394, 228, 384, 420, 251, 242, 229, 276, 318, 10, 4, 98, 363, 413, 306, 150, 73, 373, 121, 361, 398, 250, 95, 415, 377, 360, 237, 382, 188, 434, 94, 288, 123, 422, 77, 175, 52, 417, 335, 185, 131, 234, 332, 275, 105, 260, 330, 13, 157, 419, 248, 37, 331, 126, 433, 257, 162, 348, 426, 198, 114, 402, 355, 128, 258, 353, 181, 206, 66, 28, 319, 11, 392, 160, 113, 266, 148, 418, 139, 153, 291, 29, 358, 101, 51, 223, 60, 156, 7, 76, 287, 133, 80, 224, 256, 321, 23, 9, 378, 425, 143, 407, 92, 125, 124, 238, 338, 341, 179, 176, 83, 63, 214, 218, 110, 339, 259, 172, 423, 298, 79, 232, 399, 435, 204, 337, 117, 170, 391, 269, 246, 115, 301, 35, 146, 174, 280, 169, 2, 202, 201, 284, 262, 109, 273, 209, 365, 78, 296, 102, 261, 342, 134, 24, 116, 286, 225, 152, 240, 405, 389, 27, 357, 311, 245, 171, 55, 97, 57, 279, 369, 376, 372, 107, 15, 385, 255, 299, 112, 155, 219, 25, 226, 379, 233, 187, 303, 41, 268, 36, 138, 428, 401, 403, 421, 48, 72, 381, 189, 302, 349, 316, 49, 186, 190, 305, 210, 356, 230, 191, 70, 295, 69, 87, 130, 81, 244, 17, 290, 145, 61, 347, 267, 39, 86, 354, 67, 220, 410, 192, 183, 197, 20, 122, 281, 149, 199, 142, 274, 329, 370, 82, 345, 247, 103, 208, 292, 75, 85, 42, 252, 111, 386, 323, 16, 194, 173, 325, 22, 283, 96, 231, 90, 56, 293, 40, 147, 253, 165, 270, 184, 26, 327, 374, 289, 215, 21, 158, 119, 129, 312, 200, 19, 68, 154, 166, 254, 47, 104, 53, 317, 58, 65, 408, 277, 340, 3, 265, 271, 8, 141, 203, 34, 18, 350, 54, 91, 44, 84, 313, 326, 31, 304, 167, 151, 278, 136, 50, 32, 30, 120, 343, 64, 196, 118, 307, 383, 163, 164, 74, 334, 88, 71, 264 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.29", "10 0.24", "11 0.39", "13 0.23", "14 0.71", "15 0.14", "16 0.69", "17 -0.14", "18 0.3", "19 -0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.29", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "3 -0.57", "35 0.37", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.42", "6 -0.57", "7 -0.49", "8 -0.24", "9 0.29" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 7 donor", "3 4 6 10 cation", "4 1 12 13 15 hydrophobe", "5 4 6 8 9 10 rings", "6 17 20 21 23 24 25 rings", "6 5 7 8 9 14 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }