PC-Compounds ::= { { id { id cid 66879762 }, 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 }, element { s, n, n, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 11, 7, 11, 21, 6, 27, 28, 11, 12, 12, 7, 8, 18, 19, 20, 22, 23, 24, 10, 12, 25, 26, 13, 14, 15, 29, 16, 30, 17, 31, 17, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 18, 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 }, conformers { { x { { 11559, 10, -4 }, { 27346, 10, -4 }, { 42966, 10, -4 }, { 7088, 10, -4 }, { -243, 10, -3 }, { 38752, 10, -4 }, { 31455, 10, -4 }, { 5108, 10, -3 }, { -14138, 10, -4 }, { -2473, 10, -3 }, { 15811, 10, -4 }, { -2888, 10, -4 }, { -22592, 10, -4 }, { -36572, 10, -4 }, { -32296, 10, -4 }, { -46275, 10, -4 }, { -44137, 10, -4 }, { 31974, 10, -4 }, { 2278, 10, -3 }, { 38089, 10, -4 }, { 33456, 10, -4 }, { 58084, 10, -4 }, { 56419, 10, -4 }, { 48318, 10, -4 }, { -18928, 10, -4 }, { -10289, 10, -4 }, { 47399, 10, -4 }, { 34788, 10, -4 }, { -13414, 10, -4 }, { -38352, 10, -4 }, { -30631, 10, -4 }, { -55494, 10, -4 }, { -51692, 10, -4 } }, y { { -26647, 10, -4 }, { -4964, 10, -4 }, { 24915, 10, -4 }, { -354, 10, -3 }, { -25166, 10, -4 }, { 10927, 10, -4 }, { 8817, 10, -4 }, { 1984, 10, -4 }, { -7738, 10, -4 }, { 13, 10, -3 }, { -10153, 10, -4 }, { -12438, 10, -4 }, { 13573, 10, -4 }, { -611, 10, -3 }, { 20779, 10, -4 }, { 1093, 10, -4 }, { 14538, 10, -4 }, { 8764, 10, -4 }, { 15491, 10, -4 }, { 1131, 10, -3 }, { -11072, 10, -4 }, { 3554, 10, -4 }, { 4026, 10, -4 }, { -861, 10, -3 }, { -16188, 10, -4 }, { -1386, 10, -4 }, { 26559, 10, -4 }, { 30989, 10, -4 }, { 18552, 10, -4 }, { -16583, 10, -4 }, { 31247, 10, -4 }, { -3766, 10, -4 }, { 20145, 10, -4 } }, z { { -7357, 10, -4 }, { -10899, 10, -4 }, { 4771, 10, -4 }, { 2031, 10, -4 }, { 1709, 10, -4 }, { 3813, 10, -4 }, { -9494, 10, -4 }, { 5129, 10, -4 }, { 13906, 10, -4 }, { 63, 10, -2 }, { -5255, 10, -4 }, { 5641, 10, -4 }, { 3257, 10, -4 }, { 2377, 10, -4 }, { -3709, 10, -4 }, { -4589, 10, -4 }, { -7632, 10, -4 }, { 12157, 10, -4 }, { -10308, 10, -4 }, { -17871, 10, -4 }, { -16254, 10, -4 }, { -3152, 10, -4 }, { 14481, 10, -4 }, { 5261, 10, -4 }, { 19033, 10, -4 }, { 21999, 10, -4 }, { 13801, 10, -4 }, { 4445, 10, -4 }, { 6269, 10, -4 }, { 4667, 10, -4 }, { -6077, 10, -4 }, { -7648, 10, -4 }, { -13057, 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 "03FC811200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 244808, 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 { 35752, 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 { "10498660 4 18336827503068493885", "10871710 139 16679796766067139348", "11128504 68 14979954800507903688", "11132069 177 18041002817156742357", "11370993 70 18410855473160951724", "11543360 7 16845292726427401741", "11615756 56 18410581707740487512", "11715629 250 18188493454627412399", "11725454 13 18260539039462195906", "11759241 127 18409727365930855439", "12006461 19 10087628304551221861", "12077114 3 18261960746862482482", "12119455 92 18335134297926541622", "12403259 415 18339093652209204656", "12403260 363 18341891866499960376", "12596602 18 15502668134290034944", "12633257 1 15864070992126819420", "12670546 177 17703787050419422903", "12788726 201 16810415307294091050", "12892183 10 11891633333296549615", "13103583 49 11747214607039162149", "13402501 40 18411132563135010280", "13544592 271 18260838098388470153", "13583140 156 18041566935436162202", "13740256 8 9727626220153700164", "14123255 352 18408885161515009492", "14123255 52 18411979169707373566", "14178000 22 18411133679826182374", "14251732 17 18261387811305276744", "14251764 30 12535346856700814421", "14251764 38 18410576163022383728", "14957384 54 18336255860354304416", "15061688 2 18409728473789947522", "18186145 218 18200613409586080878", "18915474 69 11600005466288862800", "19782 4 18335138700046298460", "20281475 54 10159697984316072706", "21524375 3 18408606963366237122", "22096605 113 18340773641399189999", "22749437 52 18334868215875535452", "22950370 63 9151176480204432920", "23227448 37 18199185272672259525", "23402539 116 18410004472493432471", "23557571 272 17896346703957473491", "23559900 14 18267863870031440034", "328317 168 18342455971340726180", "341906 21 17968100862613269604", "351380 180 18410008836549561096", "4028521 119 18412547608755560653", "43658 37 18411699868042026463", "4371632 12 14114120356285578880", "474 4 18040444260896706061", "5104073 3 18116441345489672777", "526903 126 18335144138071280057", "58051976 378 18343582919430676719", "6328613 192 18114191869575502508", "633830 44 17488207952955489530", "67856867 119 18263635178539113539", "84936 182 18268431230789011330", "9981440 41 18186801374804510651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33378, 10, -2 }, { 1004, 10, -2 }, { 257, 10, -2 }, { 104, 10, -2 }, { 265, 10, -2 }, { 49, 10, -2 }, { -2, 10, -2 }, { -662, 10, -2 }, { 59, 10, -2 }, { 1, 10, 0 }, { 25, 10, -2 }, { 6, 10, -2 }, { 1, 10, -1 }, { 103, 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 { 679484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1956, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 236, 386, 6, 249, 388, 348, 177, 350, 74, 345, 395, 223, 355, 78, 90, 173, 57, 373, 371, 235, 175, 377, 220, 192, 273, 139, 183, 349, 214, 316, 206, 367, 341, 410, 212, 188, 330, 334, 405, 266, 164, 34, 95, 99, 72, 129, 67, 296, 363, 339, 25, 312, 29, 190, 398, 364, 394, 194, 143, 382, 301, 170, 230, 263, 344, 305, 308, 160, 400, 328, 102, 248, 98, 275, 146, 202, 335, 229, 79, 168, 337, 148, 313, 256, 383, 318, 378, 3, 232, 409, 119, 365, 92, 359, 329, 399, 255, 354, 233, 179, 50, 234, 81, 207, 356, 62, 311, 186, 286, 182, 290, 124, 361, 277, 269, 283, 357, 358, 136, 135, 325, 319, 276, 362, 375, 239, 238, 97, 115, 376, 123, 203, 77, 291, 267, 191, 189, 282, 63, 252, 141, 321, 112, 116, 260, 195, 320, 346, 408, 333, 360, 130, 251, 292, 86, 110, 198, 215, 35, 385, 297, 281, 315, 44, 396, 331, 161, 82, 22, 392, 295, 54, 246, 306, 10, 412, 259, 387, 317, 137, 393, 43, 48, 369, 138, 340, 245, 39, 401, 384, 46, 210, 111, 225, 247, 265, 49, 45, 253, 176, 154, 204, 347, 150, 169, 327, 402, 178, 84, 272, 128, 307, 59, 342, 193, 217, 58, 322, 237, 274, 106, 89, 389, 231, 108, 91, 55, 300, 241, 224, 73, 19, 411, 406, 80, 407, 284, 30, 379, 299, 47, 145, 326, 26, 31, 149, 159, 289, 38, 87, 163, 140, 18, 21, 103, 100, 213, 88, 264, 14, 302, 131, 374, 221, 187, 219, 117, 11, 105, 294, 397, 27, 370, 64, 218, 257, 76, 271, 104, 250, 185, 323, 93, 122, 180, 60, 368, 23, 380, 157, 113, 254, 120, 336, 9, 293, 17, 216, 42, 32, 147, 403, 132, 171, 278, 85, 381, 209, 314, 280, 51, 261, 166, 127, 4, 338, 33, 156, 162, 404, 8, 71, 288, 200, 83, 391, 2, 366, 12, 279, 155, 351, 125, 56, 390, 244, 70, 208, 151, 174, 372, 332, 68, 324, 52, 211, 152, 201, 15, 61, 13, 268, 226, 37, 352, 65, 285, 40, 196, 96, 298, 16, 353, 172, 343, 158, 309, 287, 262, 222, 304, 134, 24, 227, 303, 94, 153, 7, 75, 36, 109, 165, 142, 184, 199, 5, 144, 181, 310, 107, 240, 133, 118, 270, 114, 121, 242, 197, 69, 126, 258, 28, 101, 41, 243, 167, 53, 228, 66, 20, 205 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.46", "12 0.34", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.85", "21 0.4", "27 0.36", "28 0.36", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.51", "6 0.27", "7 0.37", "9 0.32" } }, { 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 { 5, 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 donor", "1 3 cation", "1 3 donor", "3 2 4 11 cation", "3 4 5 12 cation", "5 1 4 5 11 12 rings", "6 10 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }