52110489 -OEChem-03292405283D 53 56 0 0 0 0 0 0 0999 V2000 -4.4097 -1.2127 -1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 0.3625 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 0.4951 0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 1.7729 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -0.5927 0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -1.6769 0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 -0.7721 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 1.5665 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -0.7709 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.6914 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 0.2985 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.5591 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -0.4892 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.0312 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 1.8431 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 -0.4870 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.7057 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4353 -0.5442 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 0.9764 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 0.1887 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 3.0553 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 0.7909 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 3.1483 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 2.0150 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.9368 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -1.9887 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 -3.9722 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -5.0573 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 -0.7167 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -1.7271 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 1.5271 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 2.4687 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -1.6210 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -0.9268 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 2.5900 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 1.8364 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 1.6419 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0633 -1.1327 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 1.5438 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1873 0.1461 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 3.9572 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 -0.0653 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -1.7136 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 4.1080 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 2.0861 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -3.2052 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -2.8949 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -2.7707 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 -1.3572 -2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 -2.4969 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -3.8371 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -5.2463 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 -5.7771 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 52110489 > 0.8 > 1 72 74 38 59 67 29 50 36 30 79 80 52 56 62 43 14 63 45 53 22 76 44 42 13 19 55 57 7 75 58 49 46 54 37 66 32 73 69 77 9 51 70 78 65 33 17 47 35 12 68 61 23 27 21 40 48 34 31 8 28 4 3 64 2 24 16 60 18 5 39 6 26 10 25 71 20 15 41 81 11 > 39 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.31 16 0.41 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.51 26 0.28 27 -0.29 28 -0.3 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 5 -0.62 51 0.15 52 0.15 53 0.15 6 -0.87 7 0.37 8 0.37 9 0.37 > 7.2 > 9 1 1 acceptor 1 2 cation 1 28 hydrophobe 1 6 donor 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 15 17 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031B249900000001 > 121.2983 > 45.703 > 10050765 1 18264490581121129048 10319688 140 18335987463743251610 10411042 1 17975696096382401426 10554248 39 18271236115702145621 10595046 47 18413389860769915937 11059845 2 16910884990330778320 11135609 149 17970045778624304822 11135926 11 18335977666458242822 11719270 70 18335978753622785552 12107183 9 17908430151620039881 12236239 1 18201442505741256989 12616971 3 18412542077217530435 12730499 353 18260556649318648488 12788726 201 17703804591176993865 13009979 54 17842278069558812256 13533116 47 18410575059046340834 1361 4 18410012169829947859 13782708 43 17241040990184960315 13785724 45 17909558259514832830 13955234 65 18409166606764241416 15183329 4 17988925596122348925 15250474 111 18272640281786777151 15276724 80 18409448060340780413 15467298 65 18271794770436343159 15927050 60 18338239387515292314 16993438 75 17755587388547063154 17492 89 18265614273888859824 18335252 98 18188497999067211467 18681886 176 16916788556297921944 19319366 153 18341610477707510108 19427546 62 18189341345796923888 20511986 3 18201147836767476789 21033648 29 16732975423881524263 21315763 178 18342176695540505253 21344244 78 18269542867964318720 21781055 127 16486149292635865603 220451 1 18201721773463129321 22311459 1 18336550507864355892 2303208 19 17095531669279299939 23081809 10 18131067126450550299 23516275 137 17844277109883515703 23522609 53 18058471883901325377 23559900 14 18262798617567636448 23569914 152 17179643033146389975 25147074 1 18273209807197491047 255183 451 18197223538677803494 3004659 81 17988368083027838094 335352 9 18335989749008465460 34797466 226 15554168181098602097 397830 11 16372147717778943329 4073 2 18263370346323070827 4325135 7 18342741844633499637 4340502 62 16950280741099258536 5758199 1 18340207505134371392 59755656 215 18334300877161668484 6025842 7 18407761443762620650 6058803 2 18271251538212715528 70251023 43 18116998780552208898 9962374 69 18336819819230018450 > 545.45 18.67 4.28 1.16 17.34 5.42 -0.42 0.49 -0.49 -11.81 -0.07 2.15 0.42 -3.71 > 1179.484 > 297.1 > 2 5 10 $$$$