86288 -OEChem-10091917033D 59 58 0 1 0 0 0 0 0999 V2000 2.6018 3.4623 -0.0866 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -1.8249 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -4.1595 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 0.6113 1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 3.3512 1.1229 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5011 4.6137 -0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 3.1895 -1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -1.6607 -0.5788 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8192 -1.7792 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 -0.4412 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -3.0197 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9607 0.7671 0.1059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5031 -1.5004 -2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -2.9102 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -2.9639 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -0.4794 -0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7120 2.0924 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -1.7255 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -0.5101 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 0.8292 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 0.6120 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 0.5826 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 1.1540 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6758 1.7093 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -0.9128 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.8287 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.2539 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.7234 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -3.1876 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 0.8168 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -0.7691 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -1.1604 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -2.4634 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -3.1232 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 -3.7497 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -2.6884 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -2.8996 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -3.8790 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -0.5479 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 2.1376 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 2.2489 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -1.6964 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -2.6226 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 -0.4685 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -1.4706 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.7743 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 1.6717 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 0.5428 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 1.5867 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -4.9444 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 1.3241 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0356 0.6427 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3155 -0.3769 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 0.3757 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 1.2848 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 2.0906 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 2.6853 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 1.6606 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7366 1.6390 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 50 1 0 0 0 0 4 12 1 0 0 0 0 4 51 1 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 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 86288 > 1.6 > 1 59 24 28 33 43 7 52 11 4 18 46 56 29 47 21 38 2 22 8 34 23 49 57 10 31 60 58 25 55 3 17 32 45 53 19 12 13 61 15 16 26 50 39 5 41 62 54 9 27 37 42 48 6 36 51 14 40 20 35 44 30 > 19 1 1.34 10 0.5 11 0.28 12 0.28 13 0.5 14 0.5 15 0.28 17 0.11 18 0.28 2 -0.56 3 -0.68 4 -0.68 5 -0.82 50 0.4 51 0.4 6 -0.82 7 -0.82 8 -1.01 9 0.5 > 14 > 13 1 2 acceptor 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 4 1 5 6 7 anion 5 16 19 20 21 22 hydrophobe > 24 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0001511000000001 > 61.6584 > 66.047 > 10675989 125 18341612637792107321 11221954 11 18051704527249860514 13533116 47 18343863316808881005 13965767 371 17823122583721572646 14117953 113 18410288116798282508 14223995 32 17981880054308592672 14528608 73 18340201904686746135 14931854 50 18271539619128338636 15322687 12 18411701023272399105 16988056 13 18410577245369473292 1768 85 18337964471448547225 20621476 13 18410857684942339624 20715895 44 18409722980711314601 21049683 118 17458335356454460411 21344244 78 17755842139878737626 21388113 180 18335701706346348357 21475661 188 18336545014046841790 21860390 5 18272941513839396326 221357 26 18269838605688901959 23559900 14 18411136926768600291 3298306 158 18199185281721324665 474 4 18411419531200267115 5312510 48 18410572864940719765 53794403 172 18335987570531767957 54672768 99 18266743661209108304 9981440 41 17978789344244007786 > 457.56 13.28 5.44 1.2 31.32 2.57 0.1 6.51 3.78 -8.59 -0.17 -0.18 0.17 0.89 > 854.753 > 288 > 2 5 10 $$$$