70499686 -OEChem-04252401393D 47 49 0 1 0 0 0 0 0999 V2000 5.8477 0.2633 -1.8613 I 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -1.2805 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 2.8150 -0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 1.7037 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -1.1089 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -2.9390 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -2.6304 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.1454 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 0.3345 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -0.5509 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.6998 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5820 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 0.9425 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5990 -1.6101 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 1.2762 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -0.7326 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 -1.3073 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 0.6523 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 2.4979 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 -3.3743 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -0.4606 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 1.4749 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 0.9175 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 3.3023 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 2.2418 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 1.2692 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 0.5412 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -1.0240 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 0.3350 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -0.2575 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -1.5820 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -2.5443 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -1.7461 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 1.8390 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -1.1283 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 0.4934 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 1.0443 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9222 2.6816 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 3.3297 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -4.4395 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 -0.8795 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 4.3869 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 2.9006 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 3.1318 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 2.8500 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 2.8786 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 1.4370 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 70499686 > 0.8 > 1 40 35 63 34 36 38 48 33 59 28 45 29 56 61 47 39 37 21 51 62 60 32 16 54 64 30 11 41 52 10 43 42 15 49 23 14 58 55 12 53 25 20 9 24 26 57 17 18 44 6 4 50 22 65 46 8 7 27 31 2 5 3 19 13 > 29 1 -0.19 11 0.37 12 0.37 13 0.33 14 0.41 15 -0.29 17 0.31 18 -0.15 19 -0.3 2 -0.68 20 0.47 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.28 > 6.2 > 11 1 1 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 6 14 cation 3 6 7 20 cation 6 16 17 18 21 22 23 rings 6 5 8 9 10 11 12 rings 6 6 7 14 16 17 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0433BD6600000001 > 110.6539 > 56 > 10319926 262 18339065074230255170 10411042 1 17832709350375377187 10493431 412 18410860924176076897 10498660 4 18408601431458760085 10670039 82 18260557736256806140 11595378 159 17822835555473545584 12107183 9 18117826712955968226 12173636 292 18336259055155708535 12236239 1 17385724711787545526 12390115 104 18341907264100141419 12403259 415 18201165442091331846 12596602 18 16515411789286076400 12788726 201 16809279516462713842 13140716 1 18335427889475531673 13402501 40 18343861143180837584 13911987 19 18188760657760537157 13965767 371 17462560607202845140 14739800 52 18265030575233470208 14790565 3 18268153046306771937 14840074 17 17822302257795325773 15575132 122 17968380031245712677 15961568 22 17975976780911173356 16988056 13 15882339008197493356 20101258 96 17902526109482049019 20645477 56 18409736131605899087 20645477 70 16916800599823758582 21033648 29 17845927537234342200 22393880 68 18342182189510630278 23227448 37 18339357569064541709 23557571 272 18339094790518216662 23559900 14 18340497681645986150 2838139 119 18270953549102296653 341906 21 18334856156229282276 350125 39 17903641778807940439 3680242 22 18261674783503036120 469060 322 18117298023692806299 5104073 3 18334009493173316586 56616090 163 18340496586096892446 7808743 9 18408042909416180164 9981440 41 18333448763607529171 > 493.87 12.71 3.51 1.26 7.9 0.13 -0.11 7.49 -0.45 -3.65 0.33 2.1 0.29 1.3 > 1032.141 > 286.9 > 2 5 10 $$$$