PC-Compounds ::= { { id { id cid 11958558 }, 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 { br, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 25, 21, 28, 15, 10, 15, 35, 12, 13, 38, 13, 14, 39, 13, 16, 9, 17, 18, 15, 29, 30, 11, 31, 32, 21, 33, 34, 19, 20, 16, 22, 23, 19, 36, 20, 37, 40, 41, 24, 25, 42, 26, 43, 27, 44, 26, 45, 28, 46, 47 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single } }, 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 { { -86632, 10, -4 }, { 32612, 10, -4 }, { 47806, 10, -4 }, { 52246, 10, -4 }, { -17689, 10, -4 }, { -40265, 10, -4 }, { -27922, 10, -4 }, { 21823, 10, -4 }, { 35852, 10, -4 }, { 62193, 10, -4 }, { 58265, 10, -4 }, { -4293, 10, -4 }, { -27877, 10, -4 }, { -48878, 10, -4 }, { 4582, 10, -3 }, { -40935, 10, -4 }, { 13352, 10, -4 }, { 17173, 10, -4 }, { 229, 10, -4 }, { 4051, 10, -4 }, { 45493, 10, -4 }, { -62518, 10, -4 }, { -4678, 10, -3 }, { 42849, 10, -4 }, { -68171, 10, -4 }, { -60459, 10, -4 }, { 29663, 10, -4 }, { 22992, 10, -4 }, { 39275, 10, -4 }, { 36174, 10, -4 }, { 64228, 10, -4 }, { 71423, 10, -4 }, { 57392, 10, -4 }, { 66321, 10, -4 }, { 50251, 10, -4 }, { 16883, 10, -4 }, { 23679, 10, -4 }, { -19655, 10, -4 }, { -4265, 10, -3 }, { -581, 10, -3 }, { 546, 10, -4 }, { -68362, 10, -4 }, { -40871, 10, -4 }, { 4982, 10, -3 }, { -64977, 10, -4 }, { 25292, 10, -4 }, { 12924, 10, -4 } }, y { { -13427, 10, -4 }, { -30061, 10, -4 }, { 15337, 10, -4 }, { 3625, 10, -4 }, { 18009, 10, -4 }, { 12288, 10, -4 }, { 17, 10, -4 }, { 20461, 10, -4 }, { 2133, 10, -3 }, { -5267, 10, -4 }, { -19973, 10, -4 }, { 18843, 10, -4 }, { 10048, 10, -4 }, { 3092, 10, -4 }, { 13298, 10, -4 }, { -4448, 10, -4 }, { 10442, 10, -4 }, { 29668, 10, -4 }, { 963, 10, -3 }, { 28854, 10, -4 }, { -2319, 10, -3 }, { 792, 10, -4 }, { -14946, 10, -4 }, { -21225, 10, -4 }, { -9695, 10, -4 }, { -17438, 10, -4 }, { -25523, 10, -4 }, { -30541, 10, -4 }, { 31762, 10, -4 }, { 18359, 10, -4 }, { -2638, 10, -4 }, { -3521, 10, -4 }, { -22571, 10, -4 }, { -26198, 10, -4 }, { 2839, 10, -4 }, { 3187, 10, -4 }, { 37511, 10, -4 }, { 25139, 10, -4 }, { 19448, 10, -4 }, { 1581, 10, -4 }, { 3608, 10, -3 }, { 6902, 10, -4 }, { -21018, 10, -4 }, { -16978, 10, -4 }, { -25568, 10, -4 }, { -24958, 10, -4 }, { -34457, 10, -4 } }, z { { 499, 10, -4 }, { -7279, 10, -4 }, { 9247, 10, -4 }, { -103, 10, -2 }, { 8079, 10, -4 }, { 948, 10, -3 }, { -4342, 10, -4 }, { -5958, 10, -4 }, { -10942, 10, -4 }, { -4772, 10, -4 }, { -6001, 10, -4 }, { 3314, 10, -4 }, { 4149, 10, -4 }, { 4068, 10, -4 }, { -2703, 10, -4 }, { -4525, 10, -4 }, { -1069, 10, -3 }, { 3433, 10, -4 }, { -6031, 10, -4 }, { 8092, 10, -4 }, { 1385, 10, -4 }, { 5894, 10, -4 }, { -11808, 10, -4 }, { 14566, 10, -4 }, { -1434, 10, -4 }, { -10133, 10, -4 }, { 17834, 10, -4 }, { 6877, 10, -4 }, { -10839, 10, -4 }, { -21498, 10, -4 }, { 5665, 10, -4 }, { -1041, 10, -3 }, { -16629, 10, -4 }, { -1911, 10, -4 }, { -20225, 10, -4 }, { -17972, 10, -4 }, { 7212, 10, -4 }, { 15082, 10, -4 }, { 16211, 10, -4 }, { -1, 10, 0 }, { 15411, 10, -4 }, { 1269, 10, -3 }, { -18592, 10, -4 }, { 21672, 10, -4 }, { -15777, 10, -4 }, { 27718, 10, -4 }, { 6507, 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 "00B6791E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 551809, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50897, 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 { "10622 236 17972025955910560842", "117089 54 17913501134245891598", "12107183 9 18198915699963062633", "12596602 18 17704072885178511280", "12838863 1 18114174187158371250", "13150687 139 17896626023725661972", "13533116 47 18410855494593713593", "1361 2 18409449189510659578", "13617811 41 15430035457469573799", "13692114 37 18341611573578135862", "14251740 57 18272653394616934398", "14347332 77 18336263457893312709", "14681490 219 18335420144942732113", "15001296 14 18338512057724026598", "15003188 105 18115589232600281050", "15119646 104 18410858759243339331", "15183329 4 16298100986746512237", "15347590 135 17988912419226600000", "15721738 202 18272933812551811730", "15927050 60 17910952771165799044", "17134984 74 17967252022198489826", "17492 89 18123753058948985534", "19026451 147 18187639147141602218", "19315092 285 17532921715656488482", "20028762 73 18343022151817144326", "208703 8 18341331085463384406", "21197605 99 18413108360435137542", "21585483 132 18057587954025632743", "23522609 53 17982487981149098361", "23559900 14 18190179177694047033", "3886686 26 17195743164262253120", "397830 11 12319446749813470541", "4073 2 18122345950305801905", "4098825 35 18040712538103820973", "46194498 28 17385723642398828868", "463206 1 18410013273240189466", "5104073 3 17345766329531741673", "5283384 97 18335138687398766886", "57828716 16 17489599935388339867", "6636735 143 14045741543723802575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56023, 10, -2 }, { 2003, 10, -2 }, { 388, 10, -2 }, { 124, 10, -2 }, { 3034, 10, -2 }, { 49, 10, -2 }, { 16, 10, -2 }, { 1247, 10, -2 }, { -174, 10, -2 }, { -535, 10, -2 }, { 62, 10, -2 }, { -67, 10, -2 }, { 35, 10, -2 }, { -186, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1192965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3182, 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 { 2, 144, 355, 296, 87, 270, 206, 21, 151, 353, 288, 25, 135, 214, 168, 253, 182, 80, 194, 247, 60, 147, 128, 73, 412, 373, 11, 227, 426, 291, 397, 438, 127, 204, 152, 213, 200, 348, 361, 114, 193, 148, 126, 322, 366, 297, 378, 349, 158, 420, 7, 323, 267, 202, 268, 44, 233, 65, 121, 306, 160, 181, 326, 409, 381, 237, 74, 192, 340, 431, 218, 285, 118, 320, 45, 191, 53, 433, 66, 236, 33, 274, 18, 108, 396, 319, 290, 415, 428, 145, 137, 336, 281, 125, 215, 96, 123, 20, 210, 439, 427, 30, 277, 175, 90, 140, 263, 216, 172, 120, 185, 374, 174, 189, 49, 12, 226, 430, 91, 347, 434, 199, 136, 171, 197, 264, 190, 432, 238, 401, 275, 154, 301, 333, 16, 41, 386, 153, 324, 187, 40, 51, 390, 239, 54, 303, 103, 283, 276, 67, 305, 282, 92, 64, 159, 369, 116, 89, 314, 328, 242, 70, 332, 312, 385, 376, 367, 384, 377, 423, 3, 251, 13, 341, 139, 223, 98, 422, 178, 298, 35, 117, 196, 76, 71, 56, 337, 78, 26, 413, 50, 260, 280, 86, 402, 156, 157, 321, 170, 17, 370, 279, 75, 313, 316, 36, 421, 122, 391, 143, 231, 356, 183, 106, 329, 228, 222, 83, 48, 344, 339, 43, 235, 209, 111, 354, 294, 417, 229, 334, 425, 327, 14, 173, 398, 42, 307, 350, 389, 57, 129, 88, 133, 310, 266, 207, 345, 162, 388, 6, 395, 163, 101, 112, 351, 392, 4, 437, 77, 408, 278, 104, 424, 419, 256, 24, 287, 255, 252, 146, 109, 155, 304, 94, 72, 105, 271, 289, 265, 131, 134, 55, 330, 232, 79, 19, 59, 359, 284, 100, 58, 31, 299, 113, 343, 360, 102, 436, 295, 62, 244, 52, 179, 188, 195, 273, 331, 169, 177, 311, 317, 346, 37, 224, 243, 362, 107, 63, 364, 39, 234, 246, 371, 166, 161, 34, 130, 407, 93, 325, 84, 85, 338, 225, 429, 394, 217, 435, 115, 315, 165, 250, 32, 335, 254, 203, 387, 142, 61, 38, 309, 28, 262, 257, 241, 406, 399, 198, 393, 240, 245, 302, 300, 164, 365, 167, 248, 8, 149, 286, 258, 141, 1, 368, 205, 411, 400, 176, 383, 221, 212, 99, 292, 69, 416, 249, 119, 410, 418, 150, 414, 211, 318, 47, 379, 110, 269, 403, 124, 342, 219, 230, 208, 180, 293, 22, 46, 259, 201, 82, 272, 405, 382, 357, 220, 9, 184, 27, 15, 404, 29, 68, 138, 363, 358, 261, 95, 97, 132, 372, 380, 10, 5, 375, 352, 186, 81, 308, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.11", "10 0.3", "11 0.18", "12 0.1", "13 0.27", "14 -0.15", "15 0.57", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "28 -0.11", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.4", "39 0.27", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.58", "6 0.03", "7 -0.57", "8 -0.14", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "4 5 6 7 13 cation", "5 2 21 24 27 28 rings", "5 6 7 13 14 16 rings", "6 14 16 22 23 25 26 rings", "6 8 12 17 18 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }