70207819 -OEChem-05112408463D 66 68 0 0 0 0 0 0 0999 V2000 -6.9872 0.4116 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 -2.9622 0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 1.4624 0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 0.9742 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4401 -1.2932 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -1.2566 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -0.2995 0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 1.9475 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 2.3923 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 0.5651 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -0.7778 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 0.0621 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -1.7845 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8429 2.9297 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 2.6075 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 1.4733 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 -2.2664 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.9971 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -1.1593 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4383 0.0628 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 -1.3811 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -1.5205 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 0.1507 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.8258 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 -3.0301 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1770 -2.7773 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4388 -1.3972 -2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.5817 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 2.7185 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 0.8111 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 2.5965 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 0.6890 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4231 -4.3533 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 3.0246 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 4.0191 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3415 2.7094 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8593 2.5318 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 3.6798 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 2.1609 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 2.1943 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 2.5382 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 -2.9333 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4883 -1.7840 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -2.1938 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 0.3132 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 0.8621 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 -0.6413 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 -1.2147 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8990 -0.8530 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 -2.5502 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.0190 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -0.6158 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 2.8222 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 -2.4734 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4559 -3.5518 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1139 -2.9479 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -2.9144 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -1.8737 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3651 -0.3597 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0940 -1.9034 -3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 3.5134 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.1249 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 3.2943 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -0.0910 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4965 -4.8526 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 -4.9581 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 53 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 33 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 70207819 > 1 > 23 33 44 67 54 22 50 14 17 41 63 87 79 13 15 11 65 58 71 36 89 73 90 84 34 62 39 88 27 7 81 77 31 12 56 53 46 43 30 42 60 4 74 40 64 48 21 66 78 18 83 82 76 24 29 85 26 51 20 2 5 10 37 80 8 75 57 25 86 61 68 28 9 55 38 3 52 70 1 59 45 72 47 19 49 32 69 16 6 35 > 39 1 -0.57 10 0.12 11 0.09 12 0.69 13 0.54 16 -0.15 17 0.44 18 0.41 19 0.16 2 -0.57 20 0.27 21 0.27 22 0.27 23 0.28 24 0.1 25 -0.29 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.3 4 -0.48 41 0.15 44 0.15 5 -0.42 53 0.4 54 0.15 6 -0.81 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 -0.6 9 0.3 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 6 cation 1 8 donor 3 7 8 18 cation 3 9 14 15 hydrophobe 6 24 28 29 30 31 32 rings 6 4 5 10 11 12 13 rings 6 7 10 11 16 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042F494B00000017 > 104.9657 > 55.845 > 10 15 10375866373432875244 10119406 146 18186804703404431139 10669705 251 18060147539959659798 11672396 167 18410566318656550551 12592606 108 18409165515652565642 12645989 146 18335702779924629365 12758862 56 18272927207725293880 13165053 103 17989485200079989095 13782708 43 18130509754968673325 13811026 1 18272089383954219206 14856354 85 15574725690079368193 14931854 50 17531237387943223450 15152005 290 18263922130538909517 15183329 4 18113613495429007520 15230672 131 18334289830004636370 15361156 5 17749115465120291024 15419008 91 18340466921312498464 15439362 3 18053102814352101501 15510794 2 18343864416879041424 15510800 12 17988656155839070662 15890870 6 18265893546223925313 16994733 274 9655581807618324230 18603816 31 17917129650874876588 20105231 36 17822018618434250931 2026 5 18342178852226641398 20982279 24 17750525160304920563 21130935 74 18341610447616631976 21267235 1 18261395580595478633 21585481 151 18272375244282481966 23522609 53 17970092035127534852 23559900 14 18341612585903631569 25025965 108 18058719342848399591 3004659 81 18186799201772708248 3504750 166 18341611564402768855 406291 66 18411416233293339018 4107672 100 17967812700066946628 4353968 344 18343293774481067951 5104073 3 11095896964133741229 5470011 282 16950291724211673294 559249 180 18410009935734219241 5718773 13 18341049717881675462 5758199 1 11239997863301724128 9689198 14 11818997379495097232 9831232 110 18341335505712271086 > 636.61 30.16 4.22 1.24 55.45 2.24 0.52 22.75 3.54 -6.59 0.73 2.33 0.48 -0.94 > 1334.801 > 357.9 > 2 5 10 $$$$