70208541 -OEChem-05032421353D 64 67 0 0 0 0 0 0 0999 V2000 -2.0800 0.5243 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -0.0800 1.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 -0.0343 2.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 1.9311 0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -1.5463 -0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 0.4287 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -0.5494 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 0.5834 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 0.3354 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 1.8286 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 1.0411 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 -1.3612 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 2.2061 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 -2.6152 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 0.3796 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.8496 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 0.0348 -2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 2.4334 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -1.5920 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -3.3576 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 3.5379 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -2.8460 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -1.0627 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -3.1839 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8054 0.6157 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 -0.2422 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 0.3120 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 0.7118 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -1.9188 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 -0.2048 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 1.7101 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 2.8300 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -0.1465 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -1.1530 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 2.5917 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 1.8336 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 1.1395 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.4279 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 2.2847 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 0.1096 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 0.2138 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -1.0016 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 0.1318 -3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 3.0806 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 2.4098 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 2.9252 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -4.3335 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 3.5038 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 3.7735 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 4.3493 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -3.4464 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -4.1416 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -3.3782 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -2.5239 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2053 -0.0704 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3881 0.3951 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 1.6582 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -0.5756 3.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 1.0495 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -2.9971 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.8318 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 3.4930 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 3.4158 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 2.4591 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 2 26 1 0 0 0 0 3 15 1 0 0 0 0 3 26 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 4 61 1 0 0 0 0 5 29 2 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 6 31 2 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 29 60 1 0 0 0 0 31 32 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 70208541 > 1 > 1 27 34 78 29 48 16 59 43 69 31 47 63 65 37 28 82 13 62 39 70 56 49 68 14 32 58 9 25 45 77 12 42 54 19 41 51 57 55 44 11 73 38 10 81 71 67 72 76 36 17 61 60 20 23 46 5 21 80 50 15 4 35 22 6 52 7 74 66 24 79 53 2 33 64 3 18 8 75 40 30 26 > 33 1 -0.84 10 0.37 11 0.14 12 -0.14 14 -0.14 15 0.17 16 -0.15 2 -0.62 20 -0.15 22 -0.15 24 0.14 25 0.14 26 0.47 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 0.48 31 0.01 32 0.18 4 0.03 40 0.15 47 0.15 5 -0.57 51 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.27 7 0.51 8 -0.14 9 0.41 > 7 > 11 1 21 hydrophobe 1 4 donor 1 5 acceptor 3 1 2 9 cation 3 11 17 18 hydrophobe 3 2 3 26 cation 3 4 6 31 cation 5 4 6 28 30 31 rings 6 12 14 16 19 20 22 rings 6 2 3 8 9 15 26 rings 6 5 23 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042F4C1D00000001 > 113.9541 > 56.089 > 10 15 18040716987462845464 1100329 8 18340491182769532001 11007060 377 18340762744929795619 12403259 118 17458352952339054287 12788726 201 17203339870803858248 12838862 33 18340188765986356504 13631057 29 18129370657519627871 13911987 19 18340758270112060805 14394314 77 18343305876924324745 14765038 42 18201454583041308472 14790565 3 18341334375033805888 14840074 17 18059856143191373261 14856354 85 16271920554701631157 15183329 4 11312063127517831030 15575132 122 17988365862609218257 1577012 14 17418094304107459056 19304671 126 16739418390416922983 19319366 153 18411693262741677398 21033648 29 18040719126066584039 21033650 10 14692584199257249450 21236236 1 18341612684588126854 23198884 109 16271929311375218246 23528521 120 17968918831832055173 23559900 14 17025166120246651907 2838139 119 18411412878369726822 392239 28 18410866442581396051 469060 322 17313940947748163374 5104073 3 17824266995185153691 56638632 10 18342744052615968161 6036956 94 18409736148781494037 6608658 132 16845299306386131633 > 628.66 17.59 3.61 1.48 15.94 0.52 -0.31 -11.5 -0.67 2.32 0.03 -3.41 -0.15 0.84 > 1362.272 > 341.7 > 2 5 10 $$$$