54664515 -OEChem-05092417103D 64 67 0 1 0 0 0 0 0999 V2000 -2.5817 -2.0883 3.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 0.6162 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -2.6890 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.6037 1.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.1231 -0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 1.0012 0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -2.9209 -1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -0.1557 1.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0398 -1.5621 1.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5852 -0.7467 -0.7361 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4829 -2.0058 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6063 0.9371 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 0.2401 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 0.5096 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -2.5321 2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 1.0737 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -2.5766 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 2.2783 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.0371 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.3794 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 1.9110 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 1.7237 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 0.7077 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 2.0256 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 1.2862 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 -3.4720 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 2.9254 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -2.3926 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 2.5233 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -2.9656 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 3.4511 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 0.0112 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.4914 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.9830 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -2.7838 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 1.9209 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 0.8310 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -3.5394 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -2.5742 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 1.4274 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 2.7881 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 3.0204 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -0.2639 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 -0.8743 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -0.1892 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 1.2300 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 2.5029 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8233 1.2181 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 -0.0097 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -2.7904 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 1.3365 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -2.7178 3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -4.1383 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -4.0772 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 3.9677 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -1.7880 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -1.7147 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 1.4747 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -3.5479 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -3.6179 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 -2.1582 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9134 3.4072 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 3.1539 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 4.4897 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 52 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 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 M END > 54664515 > 1 > 1 8 6 5 10 7 9 11 4 2 12 3 > 30 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 21 0.62 24 0.01 25 -0.15 26 0.3 27 -0.15 29 -0.29 3 -0.57 31 0.14 4 -0.57 45 0.15 5 -0.66 50 0.37 51 0.15 52 0.4 55 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 7 donor 5 16 18 19 22 23 rings 6 6 13 20 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 31 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 03421D4300000001 > 77.7567 > 55.827 > 10290309 65 17981337995355186112 10764073 3 13846674795483848349 11115154 58 17699845125536410241 11578080 2 18042995170791164215 11763715 3 16199315270107352162 12597179 24 18336824294500622174 12788726 201 17759810238999319694 13149001 5 18189625951414812579 13540713 4 18262534674510232506 14068700 675 17843964741870702062 14713325 29 18044088192813124395 15064986 96 18411415138345412146 15219462 58 17910155449073404729 15664445 248 17983857774619814838 15775530 1 18115329859045110915 15927050 60 18200307857487349054 167882 2 18342174462526412926 17980427 26 17971165094409657575 1813 80 17699271188697774239 20554085 129 17916285286533495344 20771845 165 18407479964338560132 21033648 29 17821732702604092301 21344244 246 18272647965440603894 21756936 100 18042669775584990257 21927370 108 17837224675115461026 22182313 1 18189354491927062427 23419403 2 18265078910025441315 23559900 14 18115040644246741022 244849 19 18263097607304604243 3298306 158 18341055232825061188 3411729 13 18334845109061882480 5265222 85 17832436659086373988 6669772 16 18343580776357839518 9981440 41 18267858552734807392 > 599.55 11.36 4.53 2.09 3.61 1.46 0.93 -8.27 -4.55 -7.44 0.28 1.04 0.99 4.34 > 1273.541 > 332.4 > 2 5 10 $$$$