59234576 -OEChem-04252401573D 94 96 0 1 0 0 0 0 0999 V2000 -7.3552 1.4075 -2.0818 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 0.8213 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 -0.8141 -1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -4.2067 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 0.4773 -0.1477 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0895 1.4825 -0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -1.0531 0.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -2.0195 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 0.3766 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 1.6683 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1086 2.7846 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6701 0.8259 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 3.1489 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3590 1.8986 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 -0.5735 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 1.2805 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 1.1674 0.1968 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3133 -1.9382 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 -0.2646 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 2.0852 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -2.4818 0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4916 -0.3130 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -3.3362 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 1.8814 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 3.5702 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -2.6587 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.7477 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -2.0385 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -0.4595 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 0.4033 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 -0.9115 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -4.8224 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -3.1554 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 -3.0809 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -3.1501 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 1.5450 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -3.5129 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8899 2.1133 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 2.1415 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5346 3.2780 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1882 3.3064 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1838 3.8746 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 2.0763 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 2.4809 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 3.6752 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3315 -0.0473 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6412 1.2483 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 3.8752 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4179 3.6256 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3288 2.1537 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 1.5062 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -0.6485 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 1.3403 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 1.7939 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -2.0316 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 -2.1412 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -2.7292 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 -0.4692 -2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 0.7479 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.9343 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 1.8013 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -2.8058 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -3.0483 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 2.5360 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.8591 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 2.1209 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 4.1719 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 3.7310 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 3.9468 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -2.4352 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -0.6101 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 -0.7640 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6789 -3.0013 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -1.9121 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 0.4238 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -0.1550 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -1.1336 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 0.3192 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 1.3507 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9002 -0.8790 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 -1.1138 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -5.1863 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -5.4252 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -5.0139 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -3.4260 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -2.1181 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -3.7844 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2906 -2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -2.9978 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -4.5918 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 1.7102 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3126 3.7336 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 3.7702 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6859 4.7813 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 35 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 35 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 52 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 21 62 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 34 2 0 0 0 0 26 70 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 91 1 0 0 0 0 40 42 1 0 0 0 0 40 92 1 0 0 0 0 41 42 2 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 M END > 59234576 > 1.4 > 5 54 14 84 59 23 77 1 32 37 18 51 6 61 69 43 35 80 88 81 71 49 25 72 75 78 15 56 2 65 21 7 50 34 24 83 57 36 44 74 79 42 82 30 47 3 10 55 53 76 41 67 31 38 52 90 16 26 89 8 64 87 46 13 27 40 60 19 66 9 29 20 70 39 28 85 58 22 11 62 4 68 63 17 86 33 45 73 12 48 > 37 1 -0.18 10 0.33 12 0.27 15 0.27 16 0.57 17 0.36 2 -0.57 21 0.44 22 0.57 26 -0.29 27 0.3 28 0.3 29 0.3 3 -0.57 30 0.37 31 0.37 34 -0.12 35 0.62 36 0.1 37 0.14 38 0.18 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.81 54 0.37 6 -0.73 7 -0.66 70 0.15 8 -0.66 9 -0.84 91 0.15 92 0.15 93 0.15 94 0.15 > 15.4 > 13 1 2 acceptor 1 3 acceptor 1 37 hydrophobe 1 4 acceptor 1 5 cation 1 6 donor 1 9 cation 3 15 18 19 hydrophobe 3 20 24 25 hydrophobe 3 23 32 33 hydrophobe 6 36 38 39 40 41 42 rings 6 5 10 11 12 13 14 rings 6 8 9 27 28 30 31 rings > 42 > 3 > 0 > 1 > 0 > 0 > 1 > 2 > 0387D91000000005 > 115.9657 > 65.971 > 10190108 129 18041850484892710204 10305334 12 18413109476899567389 10439779 11 18339629123241565001 10815517 723 18261392277623599772 10816530 90 18267022756753240582 11135926 11 18260827064696997805 11475781 23 18272094911640465244 13383665 225 18190194541573235660 13811026 1 18341611555417630572 14394314 77 18408323272234348765 14400156 260 18261392196725336320 14664723 55 18408886260858040469 15064981 113 17275381006532233119 15183329 4 18189043347933423346 15297060 5 18060706070264366185 15439362 3 18198628731606550815 16067689 134 18408606933438486128 16112460 7 18336545009868081456 16728433 281 18272661155148585184 16992727 255 18412830196018538112 21033648 144 18261106319802980893 21223535 225 18340766043665236830 21424621 283 18335139825676344514 21987440 362 18341339907336344583 4144715 1 18194968662938858050 44426695 248 16081380707728663275 44880568 143 18270408307926790956 4516262 110 18261103055226870263 6009941 240 18272934942323337036 9896288 288 18264773328030794683 > 823.7 23.36 6.03 1.84 3.14 3.49 0.08 -25.89 2.79 -4.14 -1.9 -0.2 0.51 -1.82 > 1674.363 > 480.3 > 2 5 10 $$$$