PC-Compounds ::= { { id { id cid 4325348 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 15, 27, 30, 20, 8, 15, 35, 14, 20, 41, 8, 9, 31, 32, 33, 34, 18, 19, 12, 13, 21, 13, 16, 20, 17, 22, 36, 15, 23, 17, 37, 38, 24, 39, 25, 40, 42, 43, 44, 45, 46, 47, 27, 48, 26, 26, 49, 50, 28, 29, 51, 30, 52, 53 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 6, lbottom 15, right 23, rtop 27, rbottom 48, parity any, 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, 49, 50, 51, 52, 53 }, conformers { { x { { -23968, 10, -4 }, { 22641, 10, -4 }, { 4501, 10, -3 }, { -5119, 10, -4 }, { 2141, 10, -3 }, { 3207, 10, -4 }, { 18947, 10, -4 }, { 25207, 10, -4 }, { 3863, 10, -4 }, { -43676, 10, -4 }, { -20715, 10, -4 }, { -46464, 10, -4 }, { -30654, 10, -4 }, { 16518, 10, -4 }, { 20436, 10, -4 }, { -23205, 10, -4 }, { -36227, 10, -4 }, { -3135, 10, -4 }, { -2729, 10, -4 }, { -6834, 10, -4 }, { -54465, 10, -4 }, { -60326, 10, -4 }, { 26476, 10, -4 }, { -17078, 10, -4 }, { -16673, 10, -4 }, { -23848, 10, -4 }, { 40349, 10, -4 }, { 50397, 10, -4 }, { 62231, 10, -4 }, { 58425, 10, -4 }, { 22288, 10, -4 }, { 22644, 10, -4 }, { 36127, 10, -4 }, { 2246, 10, -3 }, { 20214, 10, -4 }, { -28458, 10, -4 }, { -15629, 10, -4 }, { -38245, 10, -4 }, { 2014, 10, -4 }, { 2772, 10, -4 }, { 985, 10, -4 }, { -50629, 10, -4 }, { -58914, 10, -4 }, { -6226, 10, -3 }, { -63907, 10, -4 }, { -60787, 10, -4 }, { -67158, 10, -4 }, { 23954, 10, -4 }, { -21945, 10, -4 }, { -34703, 10, -4 }, { 49501, 10, -4 }, { 72279, 10, -4 }, { 6376, 10, -3 } }, y { { 20135, 10, -4 }, { -1807, 10, -4 }, { -11256, 10, -4 }, { 1334, 10, -4 }, { 9544, 10, -4 }, { -17011, 10, -4 }, { 33995, 10, -4 }, { 22497, 10, -4 }, { 33869, 10, -4 }, { -14648, 10, -4 }, { -13707, 10, -4 }, { -22365, 10, -4 }, { -10271, 10, -4 }, { -14116, 10, -4 }, { -1673, 10, -4 }, { -21323, 10, -4 }, { -25704, 10, -4 }, { 26925, 10, -4 }, { 40698, 10, -4 }, { -906, 10, -3 }, { -10963, 10, -4 }, { -27171, 10, -4 }, { -21641, 10, -4 }, { 26805, 10, -4 }, { 40581, 10, -4 }, { 33633, 10, -4 }, { -18472, 10, -4 }, { -22047, 10, -4 }, { -16624, 10, -4 }, { -10158, 10, -4 }, { 33628, 10, -4 }, { 43542, 10, -4 }, { 23095, 10, -4 }, { 23118, 10, -4 }, { 8533, 10, -4 }, { -4304, 10, -4 }, { -23822, 10, -4 }, { -31637, 10, -4 }, { 21597, 10, -4 }, { 46114, 10, -4 }, { -25693, 10, -4 }, { -4859, 10, -4 }, { -19937, 10, -4 }, { -5108, 10, -4 }, { -33558, 10, -4 }, { -33105, 10, -4 }, { -18711, 10, -4 }, { -305, 10, -2 }, { 45887, 10, -4 }, { 33526, 10, -4 }, { -27812, 10, -4 }, { -17338, 10, -4 }, { -4586, 10, -4 } }, z { { -21462, 10, -4 }, { 19712, 10, -4 }, { 692, 10, -3 }, { 10592, 10, -4 }, { -436, 10, -4 }, { -1023, 10, -4 }, { -313, 10, -3 }, { 4723, 10, -4 }, { -2734, 10, -4 }, { 8216, 10, -4 }, { 1703, 10, -4 }, { -3064, 10, -4 }, { 10628, 10, -4 }, { 217, 10, -4 }, { 762, 10, -3 }, { -9523, 10, -4 }, { -11933, 10, -4 }, { -12478, 10, -4 }, { 7367, 10, -4 }, { 4272, 10, -4 }, { 17863, 10, -4 }, { -5855, 10, -4 }, { -4812, 10, -4 }, { -1211, 10, -3 }, { 7734, 10, -4 }, { -2004, 10, -4 }, { -3504, 10, -4 }, { -12045, 10, -4 }, { -649, 10, -3 }, { 5037, 10, -4 }, { -13584, 10, -4 }, { 823, 10, -4 }, { 4105, 10, -4 }, { 15315, 10, -4 }, { -10476, 10, -4 }, { 19439, 10, -4 }, { -16874, 10, -4 }, { -20812, 10, -4 }, { -20418, 10, -4 }, { 15009, 10, -4 }, { -5799, 10, -4 }, { 26113, 10, -4 }, { 22284, 10, -4 }, { 1288, 10, -3 }, { 2283, 10, -4 }, { -15055, 10, -4 }, { -7126, 10, -4 }, { -10599, 10, -4 }, { 15609, 10, -4 }, { -1715, 10, -4 }, { -21147, 10, -4 }, { -10398, 10, -4 }, { 12599, 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 "0041FFE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778275, 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 { 40604, 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 { "11421498 54 18041283171168692242", "12156800 1 17907899160670969829", "12788726 201 18187922837651654426", "12988421 55 16552793114682935456", "14117953 113 18343305826058871973", "14713325 29 18194969538885722910", "15021287 119 18341626935980497595", "15420108 30 17044271633859938456", "1813 80 18410854390692394002", "20775530 9 18260828202583561569", "21033650 10 18047500866880261302", "21049683 271 18117290348211584430", "21641784 216 18041861540402028158", "22182313 1 18340749491304474104", "23559900 14 18195523912211947747", "244849 19 17416097548585006242", "24771293 8 18129658733765360218", "3737641 26 18337675333475174901", "4015057 19 18192996143822768227", "4144715 1 18116154570866807451", "469060 322 16879085056623852789", "474 4 17906171003575934779", "513532 50 17842574099731555956", "6700243 42 17771939102236639070", "70251023 43 18409448111109884434", "7237137 82 18262245421885195580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58254, 10, -2 }, { 1173, 10, -2 }, { 564, 10, -2 }, { 139, 10, -2 }, { 365, 10, -2 }, { 722, 10, -2 }, { -1, 10, -2 }, { -147, 10, -1 }, { 23, 10, -2 }, { -204, 10, -2 }, { -108, 10, -2 }, { -81, 10, -2 }, { 12, 10, -2 }, { 51, 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 { 1261062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 149, 302, 261, 285, 248, 239, 333, 401, 114, 392, 399, 416, 378, 379, 120, 324, 150, 194, 310, 282, 26, 412, 139, 212, 237, 127, 404, 67, 313, 216, 300, 423, 275, 260, 109, 226, 304, 207, 156, 363, 113, 34, 16, 112, 86, 268, 406, 175, 325, 290, 385, 351, 246, 321, 121, 415, 247, 394, 319, 332, 108, 190, 231, 225, 308, 382, 51, 422, 160, 413, 18, 331, 265, 221, 409, 155, 134, 424, 263, 376, 283, 366, 14, 151, 191, 9, 375, 94, 129, 240, 46, 219, 398, 215, 286, 348, 337, 426, 152, 372, 280, 338, 141, 140, 349, 245, 213, 367, 410, 170, 72, 66, 208, 78, 47, 299, 168, 405, 50, 241, 93, 305, 335, 292, 205, 397, 111, 276, 143, 369, 59, 272, 402, 287, 414, 61, 232, 330, 189, 318, 25, 400, 370, 49, 179, 32, 227, 146, 104, 278, 157, 387, 311, 395, 37, 57, 115, 192, 235, 373, 244, 252, 307, 128, 200, 294, 347, 389, 91, 314, 262, 158, 388, 40, 266, 27, 138, 341, 5, 101, 356, 107, 199, 326, 418, 291, 358, 242, 386, 210, 24, 124, 345, 62, 11, 211, 258, 371, 12, 80, 106, 228, 257, 214, 380, 8, 122, 408, 354, 6, 255, 17, 259, 181, 334, 359, 90, 147, 344, 13, 7, 198, 273, 396, 79, 126, 77, 87, 411, 390, 177, 303, 264, 353, 148, 166, 352, 105, 425, 22, 163, 271, 173, 289, 284, 206, 184, 419, 71, 193, 250, 154, 350, 10, 21, 251, 383, 75, 102, 167, 269, 253, 30, 135, 362, 60, 377, 202, 15, 171, 165, 103, 374, 254, 365, 174, 322, 20, 236, 43, 180, 234, 52, 407, 144, 110, 243, 346, 70, 306, 183, 267, 137, 96, 178, 274, 36, 164, 279, 89, 301, 298, 44, 327, 82, 84, 145, 293, 31, 162, 95, 55, 364, 68, 238, 203, 81, 116, 355, 233, 317, 159, 427, 118, 417, 270, 186, 277, 220, 123, 83, 223, 85, 224, 99, 329, 169, 295, 384, 63, 53, 196, 23, 288, 281, 97, 73, 76, 368, 132, 92, 315, 381, 54, 19, 328, 125, 38, 187, 391, 35, 209, 29, 172, 360, 136, 357, 222, 41, 309, 249, 58, 320, 218, 185, 230, 117, 39, 217, 56, 229, 342, 182, 343, 296, 119, 131, 361, 188, 130, 297, 201, 339, 28, 45, 2, 316, 256, 133, 100, 88, 336, 420, 142, 393, 64, 421, 48, 3, 312, 153, 33, 42, 323, 340, 204, 74, 161, 197, 4, 403, 195, 69, 176, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 -0.14", "11 0.09", "12 -0.14", "13 -0.15", "14 0.12", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.14", "22 0.14", "23 -0.11", "24 0.19", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.54", "7 0.14", "8 0.3", "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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 28 29 30 rings", "6 10 11 12 13 16 17 rings", "6 9 18 19 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }