60184025 -OEChem-04252400203D 72 76 0 1 0 0 0 0 0999 V2000 -3.5176 -0.4261 -1.9806 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -0.8258 2.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 -1.6481 1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 6.2220 -0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 -1.5002 0.8654 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5173 -1.7682 0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 2.1997 0.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -0.4111 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -1.5112 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 0.8790 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -0.8634 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -0.1974 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 0.9314 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -0.1938 1.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5121 -2.0379 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -1.4066 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 2.1910 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 2.9914 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -1.9850 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.0620 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.7856 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 -1.8805 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 2.6558 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 4.3452 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -2.4156 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 4.1381 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 4.9055 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -2.3120 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -1.5986 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -3.6342 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 -2.3873 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2639 -2.0000 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -4.0356 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 -2.8806 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 -3.2186 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 6.9549 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -2.5169 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -1.4108 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -1.1155 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -0.0267 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 0.6647 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.0448 2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -0.1401 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -2.9555 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -2.2351 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -1.1800 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -2.2810 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.8603 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -1.2385 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 0.9754 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -0.3985 3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 2.2097 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 2.9185 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 1.8867 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 3.5303 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 4.8946 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 4.5861 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -1.5867 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -3.2953 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -0.7262 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 -4.2795 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3235 -1.3997 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 -3.0613 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 -1.3635 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -4.9843 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 -3.8862 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -2.9170 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 -2.2137 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -3.5310 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 6.5639 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 7.0094 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 7.9810 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 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 21 26 2 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60184025 > 1 > 1 38 13 41 3 46 54 53 9 44 39 40 42 33 18 43 28 34 27 7 24 36 32 2 57 12 8 30 25 56 23 16 4 10 48 20 52 15 45 26 58 14 50 29 31 51 37 21 19 5 22 47 17 35 11 49 55 6 > 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 -0.15 22 0.57 23 0.26 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.06 29 0.19 3 -0.57 30 -0.15 32 -0.15 33 -0.15 35 -0.15 36 0.28 4 -0.36 5 -0.81 52 0.15 56 0.15 57 0.15 6 -0.66 60 0.4 61 0.15 64 0.15 65 0.15 69 0.15 7 0.05 8 0.18 9 0.27 > 8.6 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 5 7 10 13 17 18 rings 6 17 18 21 24 26 27 rings 6 25 29 30 32 33 35 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039655D900000001 > 101.7611 > 61.068 > 10290309 65 17476082324150051624 11377469 6 18202280333786660915 11386260 185 18122596562027202775 11477941 20 18338530664265703598 11488393 25 18047187741808894195 11763715 3 18337122211029289598 12788726 201 17972308525918951656 13009979 54 17988370359471580531 131258 43 18272097153655422886 133893 2 18122637303411660779 13540713 5 17986131801416400939 13757389 114 18123759655512499444 13782708 43 17774720866998608262 140371 6 18122333837986201387 14114206 34 17821729386329689818 14114211 80 17406277634044290408 14508225 48 18411694396132599502 14556957 393 18188792569325192782 15198563 99 18339640040784570844 15444296 8 18340774745084310895 15684973 49 17684913718813093730 15876981 60 18263096444048806958 17686467 74 18343576362028868594 17980427 26 17689192257895706641 20101258 96 18409455751887949712 21133410 32 16155139276710681162 21365058 113 18339359768151335135 21716022 299 18195534911306064733 21927370 108 18409457985287417722 23559900 14 18193257810246785339 23576562 1 18335419089235320189 244849 19 17387690742385270515 24771750 20 17469324098726179652 255183 313 18055079752952974313 255183 451 18270397329553084695 3388396 114 18119276037106900868 376196 1 17177977706225711825 4280585 95 18338783564002541362 4461854 278 18054239726776800225 46194498 28 17974265914874184487 469060 322 18341897368010941699 5080951 261 17415254167264225326 6058803 2 17680985185695619090 6608658 132 18118400648881428276 6669772 16 17474674330854888492 6700243 42 17842871874631368958 70251023 43 18265615562162751427 > 701.04 12 8.38 1.94 14.14 18 0.59 -22.94 -6.39 -0.56 -4.72 -0.3 -1.05 -0.58 > 1512.928 > 388.9 > 2 5 10 $$$$