59924562 -OEChem-05092415353D 55 55 0 1 0 0 0 0 0999 V2000 -4.9042 2.6253 0.1327 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 3.7007 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 2.8718 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 2.6605 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -0.9158 0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4542 -0.9095 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -1.9322 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 0.2273 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -1.8560 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -2.8575 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -2.8046 -0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 0.3956 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -2.2728 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 1.5587 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -1.4419 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -3.8923 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 1.7057 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -0.7299 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -0.9027 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0118 2.8392 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.5213 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 0.3485 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 1.0606 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -0.7174 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 0.0916 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -1.0975 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -2.9486 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -1.7492 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 0.0521 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.1705 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -0.8347 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -2.0610 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -3.8702 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -2.6755 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -3.0420 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 0.5681 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 -0.5157 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -2.5205 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -3.0777 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -2.2882 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2794 2.4900 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 1.3920 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -3.7763 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 -3.8711 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -4.8851 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1571 1.8968 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7979 0.7718 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -1.1358 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -1.4393 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 3.7946 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1384 2.6605 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 2.9274 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 1.0608 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 0.7513 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 4.6462 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 23 1 0 0 0 0 2 55 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 M END > 59924562 > 1.4 > 1 51 74 20 27 4 86 42 22 68 13 44 7 46 81 66 17 65 50 25 34 40 35 38 53 83 18 14 71 36 43 63 84 57 82 2 87 52 77 79 67 64 33 72 54 23 85 8 10 41 70 60 37 39 48 45 55 19 59 76 24 75 47 69 73 5 26 49 9 58 6 80 29 30 15 32 56 78 3 61 88 12 16 62 11 31 28 21 > 16 1 1.49 11 0.14 15 -0.14 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 -0.01 3 -0.65 4 -0.65 48 0.15 49 0.15 53 0.15 54 0.15 55 0.5 > 11 > 8 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 15 18 19 21 22 23 rings > 23 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0392605200000001 > 28.5446 > 40.653 > 11477941 20 17985535887087972343 12107183 9 18118955898270614818 12895837 130 18272367572827235293 13073987 5 18334012822174351706 13167372 99 18335699486491340818 14118638 360 18335977679528566162 14251764 75 18054516803195036801 14344974 204 10665225952253371648 14598715 104 17987787649164706952 14950920 106 13334746712407352815 15513586 35 17025458839104216548 15519825 34 16371308717492032321 155225 5 18340769256597011240 155225 6 18124599682829072433 15685185 35 18409442584225641357 16126227 98 18341619192111855353 18927931 339 9799421052282353386 21401589 2 18335708183373094675 23522609 53 17126762030774462449 270888 7 18338796706797321005 2748736 6 18338507547955533704 283562 15 18262232343816683859 2838139 119 18193835938592999159 328310 18 17775292672271604602 5104073 3 17967529069607575202 5718773 13 9007054661010522748 57724786 102 18192990418045786819 6327066 14 18337667525661954711 6328613 192 18410571799862371592 636775 72 18194399116807856912 7288768 16 18113905910104367019 7808743 9 18410853239899452707 > 459.57 21.82 4.74 1.03 53.64 0.87 -0.04 24.75 0.13 -5.38 0.26 -1.37 0.26 -0.67 > 890.422 > 280.1 > 2 5 10 $$$$