60157035 -OEChem-04252410263D 74 78 0 1 0 0 0 0 0999 V2000 0.5710 -2.7072 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -0.3880 -1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -0.4879 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 3.3750 -0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 0.5653 -0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 2.9565 1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.0518 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 2.5040 -0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -1.8333 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -1.5830 1.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3601 -0.2897 0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6153 -1.3298 3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -2.8015 2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 0.9515 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -0.2056 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 2.2634 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9684 -2.7125 0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4951 -1.3521 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -0.4010 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 2.2765 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -3.7189 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 2.7114 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 1.1154 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -5.1021 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -3.2552 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 2.7444 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 1.1308 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -0.4869 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 1.6118 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 2.4748 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 1.3234 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 0.6867 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 1.0979 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3584 0.2240 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 0.6927 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 -1.0553 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 -0.5865 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 -1.4604 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -1.9077 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -1.5424 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -0.8244 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 -0.9563 3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -3.4190 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 -3.2800 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 0.9172 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.9261 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 3.0296 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -3.0482 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 -1.3610 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -3.8029 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 2.1021 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 3.7352 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 2.0440 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 0.3140 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -5.1186 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -5.4313 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -5.8407 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -3.1314 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -4.0039 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.3237 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.3942 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 0.3998 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -0.5384 -4.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 2.3274 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 2.1091 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 2.8332 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 3.1838 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 1.5509 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 0.2795 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 0.5271 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 1.3626 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 -1.7362 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 -0.9026 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 -2.4567 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 64 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 29 2 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 60157035 > 1.2 > 1 4 48 26 63 69 92 88 86 39 47 25 66 5 45 67 93 49 33 34 17 19 7 74 91 3 16 95 77 38 72 24 65 53 64 28 80 81 61 85 31 68 54 62 56 58 44 32 87 50 75 6 14 8 18 57 52 51 78 36 21 10 84 71 90 60 70 12 41 15 35 2 89 73 22 46 11 27 42 55 29 13 23 20 9 82 59 30 79 83 40 76 94 37 43 > 49 1 -0.56 10 0.38 11 0.2 12 -0.2 13 -0.2 15 -0.03 16 0.06 17 0.42 18 -0.29 19 0.66 2 -0.43 20 0.57 22 0.06 23 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.44 31 -0.15 32 -0.01 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.1 4 -0.57 41 0.1 42 0.1 43 0.1 44 0.1 49 0.15 5 -0.28 6 -0.57 64 0.37 65 0.15 68 0.15 69 0.15 7 -0.47 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.73 9 -0.19 > 12.8 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 21 24 25 hydrophobe 5 5 27 29 31 32 rings 6 1 10 11 15 17 18 rings 6 33 34 35 36 37 38 rings 6 7 11 14 15 16 20 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395EC6B00000001 > 95.0502 > 55.845 > 10764073 3 17894341181763274842 10906281 52 18334588940169688328 10974685 15 17459471035679802693 11136131 41 18264477413173568402 11421498 54 16630537219387088371 11445158 3 17968090997084324564 11488393 25 18198627639893910946 11513181 2 18272087141997212903 11828532 37 17027421519976252931 13692114 37 18266167525690575819 15274700 242 18196625528889753728 15775530 1 18044689483771227386 15815584 197 18196679438439233687 17909252 39 18198914599554544663 20028762 73 18271243927535513117 20764821 26 17901970843598912659 22393880 68 17825388466954560917 23559900 14 17907291057631451635 3383291 50 18340197587917085530 392239 28 18260554446090473217 4093350 32 17559968632036655849 5171179 24 18124328103309013242 57527358 35 15409242549815376578 59755656 215 18407755941244674916 9981440 41 18340195333175449186 > 736.84 12.37 4.68 2.25 0.09 3.48 -0.24 -5.2 -1.53 1.72 0.59 -0.82 1.52 1.93 > 1584.693 > 402.4 > 2 5 10 $$$$