25034551 -OEChem-04252414083D 70 74 0 0 0 0 0 0 0999 V2000 1.8600 1.5104 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -1.9987 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -0.1429 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 1.1037 -0.8216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 0.0066 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.6065 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -0.0967 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -0.8386 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 1.4394 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -0.2576 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -0.9966 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 1.3342 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 0.5960 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0980 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.6274 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 0.2858 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 1.2481 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -1.0711 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -1.2556 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -0.1604 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 2.2233 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -2.5252 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.3992 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 2.7797 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -2.7263 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 -1.6661 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 -4.0746 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 3.9882 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 4.5108 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -4.5490 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 -5.1384 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 5.7351 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 2.6257 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 -0.2859 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -1.5536 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 1.6530 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 2.1972 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 0.4263 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -1.2701 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -2.0249 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -0.8391 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 2.0584 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 1.4685 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2240 0.7172 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 0.7889 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 -2.1240 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 -1.0064 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -0.8286 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 2.2629 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 1.9432 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 3.0278 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -3.3516 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.3781 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 2.0163 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 3.0805 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 -1.8049 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 -4.0236 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 4.7838 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 3.7047 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 3.7267 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 4.7716 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -5.4954 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 -3.8127 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 -4.7072 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -5.3197 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -4.8262 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 -6.0908 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 5.5015 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 6.0910 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 6.5504 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 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 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > 25034551 > 1 > 1 19 4 2 12 10 11 14 7 6 5 17 21 8 3 13 20 9 15 16 18 > 22 1 -0.57 15 0.62 16 0.03 17 -0.05 18 0.47 19 0.09 2 -0.57 20 0.1 21 0.37 22 -0.15 23 -0.15 25 -0.14 26 -0.15 27 0.14 3 -0.73 4 -0.57 48 0.37 49 0.15 5 0.3 52 0.15 53 0.15 56 0.15 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 32 hydrophobe 1 4 cation 3 27 30 31 hydrophobe 6 19 20 22 23 25 26 rings 6 4 16 17 18 19 20 rings 6 5 6 7 9 10 12 rings 6 5 6 8 9 11 13 rings 6 5 7 8 10 11 14 rings 6 6 7 8 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017DFF3700000001 > 84.4396 > 73.453 > 10319688 45 18124591135886221439 10411042 1 18049442845017523455 10595046 47 18115304600822003622 11007060 377 18200314313092219689 11136131 41 17543072282487559593 12107183 9 18047461228378582114 12236239 1 17458336468708122654 12390115 104 18270123405455576709 12925494 130 18269833116709686888 12988421 55 18048593729999084613 13140716 1 18193282021372214375 13248334 5 17042885163130125807 13540713 4 18059028189144408654 13540713 5 17968956295391938996 13560911 23 18339906178781778960 13782708 43 18202003274431878854 14347332 77 18115583897422484279 14565420 104 17907584623743356993 15131766 46 15695167460452936849 15250474 111 18040981930973920890 16087824 20 18409726271864610575 16990350 14 17331687838457059289 17844677 252 18410292549499670984 19301679 30 18265064694143088579 21033648 29 17703210876536250656 21424621 283 18127693717092076169 21796203 349 17468228938096109523 21814621 53 18059568067219006146 23522609 53 17896059718738325716 23559900 14 18191012598733090685 23845131 108 18193281780991631289 244849 19 17631188410550384788 255183 313 18335711477761170893 3418910 222 18045225092311547660 3627633 1 18268147742385190263 4058900 60 17838623262738682665 4073 2 18410854348459554446 4144715 1 18413392046781954960 497634 4 18113330942431018446 508180 173 15912468096958327297 5104073 3 18335969918727683192 59755656 520 18266739082816474285 6009941 240 18201433624286907512 6058803 2 18042422376652077069 6697151 62 17834662079206087471 6698420 124 18128259973985498041 6700243 42 17840344238425910727 9555976 147 18409162216896240400 9658208 31 18195827184046692509 9896288 288 18410293627093773115 > 636.84 17.64 6.49 1.34 19.43 1.44 0.32 6.48 4.55 -22.14 2.75 0.65 0.1 -1.05 > 1372.885 > 343.8 > 2 5 10 $$$$