173878 -OEChem-04162412533D 57 60 0 1 0 0 0 0 0999 V2000 -3.2260 -0.7687 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -0.3257 -2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 2.6037 1.0730 N 0 0 2 0 0 0 0 0 0 0 0 0 2.7449 -1.8697 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 0.1105 0.9552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3589 1.3413 1.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2488 0.2695 -0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9506 1.6422 -0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8554 1.3095 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 -1.1967 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 2.7743 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -0.0420 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -1.1645 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.5029 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -2.2968 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 1.7566 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 3.7808 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 0.2086 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -2.4481 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -3.5515 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -3.5995 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -0.6787 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 0.8433 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 1.2784 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 -0.7476 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 -1.3273 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 2.6010 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.0800 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 1.2473 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 0.1729 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 1.7955 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 2.0580 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 1.5505 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 2.8307 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 3.7273 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 1.6361 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 2.7434 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 1.0178 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 3.6482 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 4.6572 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 4.0139 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -2.5371 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -2.4809 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 -4.4467 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -4.5585 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.4544 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -0.0785 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 -1.1815 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 0.0686 -2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.3492 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.5735 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 0.8873 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0963 -0.5242 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -1.9976 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 -1.9181 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 3.2223 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 3.0948 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 173878 > 0.8 > 1 10 18 7 19 5 12 17 11 8 15 4 9 16 2 14 6 3 13 > 29 1 -0.43 10 -0.14 11 0.27 12 -0.18 14 -0.33 15 -0.15 17 0.27 18 0.32 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 -0.29 25 0.66 26 0.06 27 -0.3 3 -0.81 4 0.03 42 0.15 43 0.27 44 0.15 45 0.15 5 0.14 52 0.15 56 0.15 57 0.15 6 0.27 7 0.28 9 0.18 > 5 > 10 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 4 cation 1 4 donor 3 18 22 23 hydrophobe 5 4 12 13 14 15 rings 6 10 13 15 19 20 21 rings 6 3 5 6 7 8 11 rings 6 5 6 9 10 12 13 rings > 27 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 0002A73600000001 > 72.4311 > 51.02 > 10693767 8 17987221391327137207 108634 29 18340493382409680412 11135609 187 18335696204361672253 11370993 70 18261108595381104572 11578080 2 17610054942751594796 12035758 1 18049162464681772507 121448 382 18412266116704469560 12173636 292 18261967270664876845 12293681 160 18410848876175425489 12403260 363 18411416177521619608 12553582 1 18200858639872045919 13140716 1 18263653861477591810 13149001 5 18122903402373828695 13911987 19 18189065337548476006 14787075 74 18342453789534522864 14790565 3 18338529564306397305 14931854 50 18409442579550547855 15420108 30 16899333439939459192 17349148 13 18334009454855752616 173720 79 17459451407494636954 17492 54 18114178670243793519 17980427 23 17976514158170021282 1813 80 13038905538627789352 19319366 153 18264209111092896579 20642791 105 17825662532986449242 20715895 44 18114452470056268460 20775438 99 17336157825896932871 21033648 29 12468643862714994876 21049683 271 16603250944189727354 21634736 98 17906172854121595091 22182313 1 17832704943421446339 22393880 68 18340204073069997100 22907989 373 18049195364326444788 23402539 116 18412829058052034452 23419403 2 17342379923442987082 23558518 356 18124323709493496842 23559900 14 18338807822895252740 2748010 2 17834399303497839202 2838139 119 15719933818287625039 350125 39 18190483583564103986 352729 6 18262534666447747146 4409770 3 18117851107995740674 474 4 17969800591583301308 484989 97 17972325276555844971 84936 182 18194404381857045608 9709674 26 18342189838641500158 9981440 41 18334573551502412010 > 533.95 9 4.13 1.55 1.34 0.4 0.72 -1.81 5.33 -0.09 -2.19 -0.66 0.01 -0.76 > 1152.38 > 294 > 2 5 10 $$$$