53301900 -OEChem-05042413213D 67 70 0 0 0 0 0 0 0999 V2000 1.4218 1.3718 -2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 3.5736 1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 2.2925 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 -3.0953 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 0.3992 -1.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 2.4766 -0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 1.0099 1.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.4438 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -0.7403 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 1.5243 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.4104 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 3.5269 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 2.6172 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -1.9642 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 3.0991 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -0.5761 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 1.5894 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 -3.1286 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.9355 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2134 -0.5132 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 0.5696 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -4.2362 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 3.0758 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 2.7251 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -4.2646 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -3.0715 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 2.3043 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -5.4504 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 2.6785 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 2.3279 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 1.8891 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 0.4893 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -0.8153 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -5.4921 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -1.9289 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -4.1820 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -0.9111 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -0.5016 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 3.7846 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 4.4433 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -1.4235 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 2.4275 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 -3.1811 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -1.0416 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -1.3066 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 0.6217 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 3.3631 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 2.7508 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -5.1670 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -3.0362 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -5.4902 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 -6.3541 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 2.6625 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 2.0770 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8265 1.2394 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1033 0.3414 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3612 -0.6563 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 -1.1402 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 0.6545 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -5.4978 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -6.3955 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -4.6240 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 -1.6403 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 -2.1409 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -3.9367 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 -4.4405 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -5.0471 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 31 2 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 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 31 1 0 0 0 0 7 32 1 0 0 0 0 7 59 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 19 26 2 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 53301900 > 1.2 > 1 26 48 50 28 55 65 51 66 68 25 40 58 38 57 61 27 67 37 18 69 46 23 60 32 19 5 53 52 14 11 59 43 3 8 70 33 56 42 47 2 17 29 49 30 41 45 24 54 63 13 21 36 22 64 12 20 34 16 15 4 39 44 6 35 9 7 31 10 62 > 47 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 0.54 32 0.3 35 0.28 36 0.28 4 -0.56 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 53 0.15 54 0.15 59 0.37 6 -0.42 7 -0.73 8 0.12 9 0.44 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 donor 6 14 18 19 22 25 26 rings 6 15 23 24 27 29 30 rings 6 5 6 8 10 11 13 rings 6 8 10 16 17 20 21 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032D528C00000001 > 93.3189 > 50.772 > 10794284 68 17829614217022446208 12422481 6 18341893026141097801 12758862 65 17701826479548623734 13561361 72 18410576214551032531 14705955 166 16260315303659244282 15320291 9 17546729717680766911 17909252 39 17906739102789118138 19315092 285 17628620973695669265 19611394 137 16970812703868716906 20764821 26 18191046627969999159 20775530 9 17617954525373903501 23572383 38 18336823083673694901 24941158 1 16414661287900535214 325973 47 16611114681917824359 392239 28 17703491243095231792 437795 96 18409164403530803791 44426695 316 17412771744316857219 50080093 196 18126279981609994735 50742298 180 17899416669308531003 59444896 2 17534066543838067852 6176135 31 18411707612527619987 86090 222 18341058427732252834 > 702.44 12.71 7.84 2.11 18.69 10.59 0.3 1.59 7.13 1.63 -0.25 -2.32 -0.67 3.17 > 1507.537 > 386.5 > 2 5 10 $$$$