56664973 -OEChem-05032421083D 78 84 0 1 0 0 0 0 0999 V2000 2.0781 2.1359 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 3.3449 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.3371 -1.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 2.7776 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -2.8022 0.1269 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2601 -0.4456 -0.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0709 -0.0421 0.6488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2590 2.0176 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8109 1.4034 1.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5427 1.1273 0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2486 -0.3151 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.8840 -0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4612 0.5721 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 2.0138 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.0452 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 0.0622 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -1.9032 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 1.7182 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0843 -2.5083 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -0.8244 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 1.2808 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 1.2210 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -4.2121 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -5.0515 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 3.2523 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -0.5403 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 1.5893 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -6.3211 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -5.1366 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -0.3267 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 4.2642 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 0.6488 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 1.6103 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3316 1.9174 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 -0.9357 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 1.4525 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 1.0714 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -1.0227 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.6313 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -2.2014 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.4981 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 0.3407 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 2.5216 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 2.5288 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -0.9319 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -0.8253 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -1.7469 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.8834 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.7426 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -3.1296 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -4.5870 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 -4.3453 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -5.0794 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 3.6806 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 3.6572 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 3.7157 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -1.2000 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 1.8695 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -7.1670 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -6.5884 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -4.6072 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -5.1844 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -0.8238 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 -0.6213 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 5.2085 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 4.4928 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 4.0279 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 0.8573 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 1.4569 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 2.6648 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 1.0077 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 1.5742 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 3.0002 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 1.7141 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 -0.6060 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 -2.0270 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 -0.7015 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 2.8045 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 58 1 0 0 0 0 4 27 1 0 0 0 0 4 78 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 30 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 32 2 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 35 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 56664973 > 1 > 1 3 4 5 2 > 32 1 -0.36 12 0.27 16 -0.14 17 0.14 18 0.28 19 0.27 2 -0.56 20 -0.14 21 0.08 23 0.37 24 -0.19 26 -0.15 27 0.08 28 -0.2 29 -0.2 3 -0.68 31 0.28 32 -0.15 4 -0.53 5 -0.81 53 0.1 57 0.15 58 0.4 59 0.1 60 0.1 61 0.1 62 0.1 68 0.15 7 0.14 78 0.45 8 0.28 9 0.28 > 8.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 donor 1 5 cation 3 22 33 34 hydrophobe 5 1 7 9 16 21 rings 6 16 20 21 26 27 32 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 17 20 rings 8 6 7 8 9 10 11 13 14 rings > 35 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0360A38D00000001 > 197.0739 > 67.845 > 10074138 170 17980163647852735530 10190108 129 17907895853630801065 10675989 125 17902501594161793757 10863032 1 18059855086650504612 10948715 1 18410852153573426428 1100329 8 18121779688626367321 11578080 2 16126389298353881362 12058002 1 17414194379403640056 12156800 1 17905918081183138646 12160290 23 17838016615302097062 12293681 4 17979058715422960534 12788726 201 17540536147037382458 13140716 1 18339638936656227931 13224815 77 18191302685114195181 13590594 115 17543072728446727179 13911987 19 18334863792085627268 140371 6 16677248097886471115 14223421 5 18048877394612180125 144659 178 18049726514315613111 14713325 29 18052532463900529640 14787075 74 18335706069495226260 14790565 3 18411422825319305465 14863182 85 18335715905312602047 14955137 171 18343027721946582609 15968369 153 17265811097393800325 16945 1 18195804059958886896 17349148 13 12035745184030218589 18365409 1 18266457792729047247 19319366 153 18340478950882034743 19591789 44 18411698768382647066 20587220 17 17695667003046953033 20642791 13 17832417975571882514 20691752 17 18199444658991129196 20775530 9 17111848164138055211 21033648 29 18341603845814379561 21133410 62 18117255130530420839 21421861 104 17977675203566997481 23419403 2 16768219255207426190 23516275 137 16915969364416979119 23559900 14 17833541302165515157 3380486 145 17976279124500004970 3383291 50 18267021653627394210 3737641 26 18123486977097906659 392239 28 18339929220605945505 4461854 278 18194142891828147275 484989 97 18339095825763967094 613672 6 16894532980647381739 6442390 28 18410011031066703318 6669772 16 18341889663630396734 70251023 43 17982176612613177999 9777508 108 18268145538133836482 > 691.83 8.42 6.73 1.34 4.56 12.16 -0.02 -5.42 -0.07 1.25 0.62 -0.05 -0.18 0.81 > 1536.311 > 367.3 > 2 5 10 $$$$