49800048 -OEChem-04252408143D 67 71 0 1 0 0 0 0 0999 V2000 -3.4516 -1.5417 1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 4.6532 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -3.7727 0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -0.0694 -0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3483 1.2512 0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9133 1.3343 1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8687 -0.7066 0.5088 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3905 -1.0093 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 1.3266 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 0.4997 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -0.3058 -0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0545 1.0854 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 2.6518 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 0.3374 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 2.0536 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 3.7855 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.2290 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 3.3993 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -1.4922 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 1.8937 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 4.2578 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 2.4346 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -2.2056 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -1.0974 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 3.8564 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -2.1344 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -3.0506 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -1.9423 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -2.9189 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 -2.9159 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 -4.7896 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 -3.6390 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 2.1129 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.5363 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -1.8636 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -1.4471 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 2.3577 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 0.8963 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 -0.1645 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 0.2255 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 1.0732 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 2.4966 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 2.9391 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 0.9294 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -0.5406 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 0.9469 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 4.0110 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 4.6932 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 -1.8220 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 0.8558 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 2.4437 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 5.2543 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 2.4200 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 1.8263 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -2.3179 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -0.3591 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -3.7938 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -1.8022 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 -2.5637 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0047 -2.8337 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 -3.9740 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -5.5064 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -4.3419 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 -5.3706 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 -2.6492 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 -3.8133 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -4.3698 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 19 26 3 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 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 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 49800048 > 0.8 > 1 3 2 4 > 31 1 -0.68 11 0.28 12 -0.28 15 -0.14 16 0.14 17 -0.14 18 -0.14 19 -0.2 2 -0.57 20 0.14 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 0.49 26 -0.2 27 -0.15 28 -0.15 29 0.1 3 -0.84 30 0.2 31 0.37 32 0.37 49 0.4 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 0.48 > 3.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 30 hydrophobe 5 4 5 7 9 10 rings 6 15 18 20 21 22 25 rings 6 17 23 24 27 28 29 rings 6 4 5 6 8 11 12 rings 6 6 12 13 15 16 18 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 21 > 02F7E37000000001 > 105.4793 > 50.87 > 10190108 129 17399242335874532299 10930396 42 17833521545616849418 1100329 8 18048611325999762457 11007060 377 17408822350153023665 11069576 57 18340477993252157095 11135926 11 18122063367443878151 11488393 25 18334289911376581225 11578080 2 17603873251919575981 11582403 64 14206512287917696236 11763715 3 17973743384947533310 11991303 11 17324091815537571692 12788726 201 17249477388296073008 13009979 54 18129948866573382059 131258 43 18271531905968715198 133893 2 17969527977187809228 13540713 5 18272661155970699169 13968360 50 18119802770772046013 140371 6 18125444103410573549 14068700 675 18339073774921749919 14844126 61 17686062695203995586 15876981 60 17829065212637529062 1813 80 18266747870034400214 18470217 77 17760058763398185194 19304671 126 17536266529181671095 19319366 153 17981604080783041695 19591789 44 17548426259262338507 20101258 96 17976551507389632760 20600515 1 17909558250655573956 21033648 29 17195167002984454145 21133410 52 18341320176758571206 21133665 82 18123769797128180972 21421861 104 18267892530406176873 21796203 349 17760133619660753938 21927370 108 18191881028209475746 22393880 68 17915465107005075917 23366157 5 18261689141430818413 23559900 14 18338783573241199011 25147074 1 18201730582847125225 3383291 50 18124046878194409276 3504750 166 17615395970982042786 404807 78 17106772260266484635 44802255 64 17173508144937251900 469060 322 17906471929926682370 474144 1 18200587133108325599 484989 97 17333095724815312255 5265222 85 15962336175884364046 6058803 2 18271259274134475009 6673363 416 18193856847560076318 6679774 75 17902208338115853218 6700243 42 17483704229444527310 70251023 43 18409439302960265075 81228 2 17762896567679330109 > 641.83 10.48 6.91 1.74 7.5 2.17 -0.11 -13.44 1.2 -10.89 0.84 0.57 -0.04 -4.27 > 1391.188 > 349.1 > 2 5 10 $$$$