PC-Compounds ::= { { id { id cid 3055168 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 26, 28, 28, 28 }, aid2 { 10, 27, 15, 20, 25, 28, 16, 27, 11, 12, 21, 12, 14, 16, 27, 43, 10, 13, 29, 30, 16, 31, 14, 17, 15, 18, 19, 22, 32, 33, 25, 34, 23, 35, 24, 36, 23, 24, 37, 38, 39, 26, 40, 41, 42, 26, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 16, below 31, 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 }, conformers { { x { { 59843, 10, -4 }, { -6357, 10, -4 }, { -84233, 10, -4 }, { 7288, 10, -3 }, { 84778, 10, -4 }, { -37012, 10, -4 }, { -32946, 10, -4 }, { 80793, 10, -4 }, { 49027, 10, -4 }, { 57137, 10, -4 }, { -48951, 10, -4 }, { -27768, 10, -4 }, { 34389, 10, -4 }, { -46152, 10, -4 }, { -1373, 10, -3 }, { 70911, 10, -4 }, { -61573, 10, -4 }, { 28577, 10, -4 }, { 2651, 10, -3 }, { 7072, 10, -4 }, { -34661, 10, -4 }, { -56437, 10, -4 }, { 14883, 10, -4 }, { 12815, 10, -4 }, { -7169, 10, -3 }, { -6919, 10, -3 }, { 77285, 10, -4 }, { -86198, 10, -4 }, { 5251, 10, -3 }, { 50682, 10, -4 }, { 5229, 10, -3 }, { -1313, 10, -3 }, { -9978, 10, -4 }, { -6297, 10, -3 }, { 34529, 10, -4 }, { 30929, 10, -4 }, { -25268, 10, -4 }, { -42726, 10, -4 }, { -34159, 10, -4 }, { -54594, 10, -4 }, { 10391, 10, -4 }, { 7339, 10, -4 }, { 9057, 10, -3 }, { -7722, 10, -3 }, { -84528, 10, -4 }, { -96704, 10, -4 }, { -802, 10, -2 } }, y { { 14765, 10, -4 }, { 79, 10, -4 }, { 2954, 10, -4 }, { -16027, 10, -4 }, { 22228, 10, -4 }, { -8397, 10, -4 }, { 9173, 10, -4 }, { 2712, 10, -4 }, { -10563, 10, -4 }, { -356, 10, -4 }, { -1721, 10, -4 }, { -1506, 10, -4 }, { -7747, 10, -4 }, { 9207, 10, -4 }, { -5963, 10, -4 }, { -5636, 10, -4 }, { -4226, 10, -4 }, { 429, 10, -4 }, { -13299, 10, -4 }, { -2511, 10, -4 }, { -20544, 10, -4 }, { 18279, 10, -4 }, { 3054, 10, -4 }, { -10673, 10, -4 }, { 4904, 10, -4 }, { 15963, 10, -4 }, { 13915, 10, -4 }, { -8495, 10, -4 }, { -11323, 10, -4 }, { -20628, 10, -4 }, { 2362, 10, -4 }, { -16901, 10, -4 }, { -2452, 10, -4 }, { -12957, 10, -4 }, { 4725, 10, -4 }, { -19667, 10, -4 }, { -19583, 10, -4 }, { -2221, 10, -3 }, { -28855, 10, -4 }, { 269, 10, -2 }, { 9404, 10, -4 }, { -15323, 10, -4 }, { 5, 10, -2 }, { 22924, 10, -4 }, { -17801, 10, -4 }, { -8479, 10, -4 }, { -7951, 10, -4 } }, z { { 5865, 10, -4 }, { 2485, 10, -4 }, { 6625, 10, -4 }, { -13404, 10, -4 }, { 9569, 10, -4 }, { 366, 10, -4 }, { -12624, 10, -4 }, { -2403, 10, -4 }, { 4067, 10, -4 }, { -3875, 10, -4 }, { -605, 10, -4 }, { -6981, 10, -4 }, { 3647, 10, -4 }, { -8763, 10, -4 }, { -813, 10, -3 }, { -7198, 10, -4 }, { 4789, 10, -4 }, { 13337, 10, -4 }, { -6435, 10, -4 }, { 2866, 10, -4 }, { 7839, 10, -4 }, { -11825, 10, -4 }, { 12946, 10, -4 }, { -6826, 10, -4 }, { 1637, 10, -4 }, { -6521, 10, -4 }, { 4665, 10, -4 }, { 14888, 10, -4 }, { 14463, 10, -4 }, { -25, 10, -4 }, { -13322, 10, -4 }, { -7685, 10, -4 }, { -17832, 10, -4 }, { 11014, 10, -4 }, { 21345, 10, -4 }, { -14055, 10, -4 }, { 13346, 10, -4 }, { 15002, 10, -4 }, { 761, 10, -4 }, { -18155, 10, -4 }, { 2053, 10, -3 }, { -14946, 10, -4 }, { -3994, 10, -4 }, { -8833, 10, -4 }, { 9357, 10, -4 }, { 17974, 10, -4 }, { 24038, 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 "002E9E4000000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763718, 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 { 45779, 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 { "10 15 18260264144760472067", "10066227 112 18272083911791376440", "10299344 5 16845573106261304876", "10369192 42 18410290290457637311", "106641 1 18040999557703598491", "10666366 153 10519993668831348992", "10883706 142 17749385971546580362", "11211813 74 17060050489449763808", "11315181 36 18060702801799534715", "11638347 137 16298378047182145224", "12236239 1 16588303843945547815", "13668630 136 10159699105761525028", "14117953 113 13326854418597226337", "14251757 52 18411131442627905496", "14251764 18 16153429445686294195", "14251764 46 16200432459814756038", "14933364 13 18407758136252603028", "15183329 4 15051735304894084972", "15510794 2 18411422821778510810", "15690457 1 12468635041025994800", "15716309 27 12251903698198782824", "18335252 98 18186524289358112011", "18608769 82 18334580166163789747", "19377110 9 15574704768876755564", "2026 5 8790895094121595688", "21033648 29 18340193211545786648", "21095123 145 16845290584336266079", "21130935 74 17676764250254690235", "21792961 116 18201158750437423578", "22224240 67 15285359518046476312", "23576562 1 17773299330636819325", "28498 318 10087642598128672768", "29717793 49 13686291400645337480", "3004659 81 13183015220176003638", "34797466 226 18342177761361970228", "4073 2 18259987097763746674", "4325135 7 17312824874768146358", "5104073 3 13624353608640214548", "5758199 1 16877943828168485402", "59682541 35 18114186350093744259", "59755656 215 12535632669525636012", "59755656 520 17132108044737871407", "9689198 14 18409448076939634156", "9953998 17 18334581248737745131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54166, 10, -2 }, { 2944, 10, -2 }, { 169, 10, -2 }, { 122, 10, -2 }, { 536, 10, -2 }, { 31, 10, -2 }, { 7, 10, -2 }, { 83, 10, -1 }, { 35, 10, -1 }, { 45, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { 306, 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 { 117115, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3007, 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 { 7, 477, 64, 352, 203, 401, 354, 369, 321, 264, 385, 120, 132, 262, 122, 217, 130, 311, 320, 348, 61, 448, 328, 285, 192, 2, 280, 199, 433, 173, 393, 258, 436, 99, 275, 279, 163, 473, 109, 3, 220, 485, 380, 206, 260, 134, 58, 154, 159, 387, 406, 438, 229, 1, 259, 142, 351, 453, 239, 341, 368, 70, 35, 193, 469, 284, 274, 228, 97, 244, 39, 427, 218, 271, 273, 282, 314, 381, 177, 297, 299, 184, 82, 452, 198, 270, 256, 343, 315, 37, 468, 365, 183, 296, 362, 462, 451, 396, 191, 30, 108, 202, 107, 200, 310, 281, 129, 213, 131, 444, 304, 104, 334, 437, 113, 386, 106, 57, 78, 257, 432, 197, 313, 91, 216, 440, 295, 67, 53, 424, 349, 59, 345, 367, 215, 398, 14, 456, 36, 93, 268, 481, 450, 115, 316, 189, 472, 430, 205, 484, 10, 235, 446, 68, 417, 288, 319, 267, 196, 326, 80, 16, 330, 144, 455, 83, 50, 317, 486, 422, 426, 382, 249, 65, 148, 116, 428, 164, 254, 165, 441, 34, 405, 119, 464, 458, 153, 62, 301, 442, 79, 241, 181, 56, 389, 8, 166, 363, 230, 17, 434, 179, 28, 376, 460, 38, 289, 278, 54, 208, 168, 445, 81, 388, 46, 226, 333, 290, 161, 395, 29, 162, 214, 74, 463, 137, 121, 127, 47, 251, 247, 482, 155, 471, 287, 174, 439, 224, 51, 461, 331, 488, 6, 465, 185, 23, 250, 90, 342, 169, 478, 474, 293, 252, 346, 140, 325, 95, 147, 88, 443, 286, 21, 399, 194, 175, 261, 265, 32, 156, 418, 371, 157, 49, 242, 263, 359, 410, 41, 43, 103, 373, 487, 94, 404, 55, 248, 114, 402, 454, 27, 225, 126, 340, 149, 125, 457, 236, 188, 89, 291, 431, 219, 350, 100, 19, 479, 24, 312, 358, 146, 9, 26, 318, 52, 353, 138, 84, 42, 195, 222, 375, 339, 238, 272, 419, 415, 25, 112, 475, 392, 15, 298, 407, 209, 186, 357, 294, 66, 459, 361, 45, 180, 151, 96, 73, 409, 413, 355, 366, 227, 306, 383, 292, 48, 105, 408, 277, 283, 253, 171, 338, 332, 139, 246, 170, 347, 378, 211, 40, 60, 374, 212, 323, 276, 204, 33, 63, 77, 390, 470, 13, 447, 421, 12, 135, 324, 377, 11, 160, 182, 167, 158, 117, 483, 308, 101, 335, 420, 18, 400, 391, 403, 309, 370, 336, 266, 327, 76, 152, 145, 329, 176, 344, 85, 307, 111, 269, 223, 429, 233, 128, 231, 394, 364, 71, 207, 372, 337, 92, 411, 210, 322, 466, 86, 237, 234, 425, 245, 4, 305, 110, 178, 87, 5, 72, 190, 300, 423, 69, 124, 98, 44, 480, 379, 303, 360, 416, 243, 143, 302, 150, 118, 476, 255, 136, 397, 412, 31, 123, 133, 20, 240, 201, 221, 435, 232, 141, 172, 22, 356, 414, 384, 187, 467, 75, 102, 449 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.37", "10 0.29", "11 -0.15", "12 0.01", "13 -0.14", "14 0.23", "15 0.46", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.26", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.77", "28 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "5 -0.57", "6 0.05", "7 -0.57", "8 -0.49", "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 { 66, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "3 6 7 12 cation", "5 1 8 10 16 27 rings", "5 6 7 11 12 14 rings", "6 11 14 17 22 25 26 rings", "6 13 18 19 20 23 24 rings" } } }, count { heavy-atom 28, 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 } } }