11258242 -OEChem-04232423263D 61 62 0 0 0 0 0 0 0999 V2000 -8.3325 -1.7025 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 -2.0892 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6617 1.6268 0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 0.1854 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 1.5026 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2076 0.8686 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 0.5246 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8136 0.2775 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9807 2.8111 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2536 1.8537 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -0.5204 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8807 -0.7378 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 0.8036 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 -1.5216 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 -0.1569 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 0.0455 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 1.4689 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -0.9563 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -0.8622 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -1.9412 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -1.9017 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -1.0855 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -2.9085 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -1.0542 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 0.5534 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0251 1.8484 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 -0.3896 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 2.2111 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9759 -0.0270 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 1.2734 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1147 0.0708 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8991 1.6092 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0373 1.0411 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7519 -0.2256 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3249 2.6233 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 3.3602 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7061 3.4796 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9635 2.4661 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 2.4264 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0506 0.9492 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 1.8492 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 -2.4130 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 -1.8470 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -1.1119 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -1.1960 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 1.6098 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.9422 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 2.0456 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -1.9753 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.1109 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -2.9348 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -0.3632 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -3.2553 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -3.7896 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -2.4854 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 0.9318 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 2.5864 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4213 -1.4120 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 3.2274 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7322 -0.7607 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7361 2.5611 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 61 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 56 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 M END > 11258242 > 1 > 5 9 7 4 15 2 14 3 16 8 11 12 1 10 13 6 > 39 1 -0.57 11 -0.12 12 0.49 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.14 23 0.14 24 0.62 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 4 -0.55 41 0.15 45 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 56 0.37 57 0.15 58 0.15 59 0.15 60 0.15 61 0.45 7 -0.14 8 0.06 > 7.6 > 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 donor 3 5 9 10 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 7 8 11 12 rings > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 8 > 00ABC98200000005 > 91.6077 > 45.671 > 10 15 18334856121600843306 106641 1 18187648024205824346 10835480 77 18337671911124270109 11315181 36 18271806792887216225 11409948 8 18337116769400788203 12098696 120 18272931640178937600 12559415 43 18201145625482345000 12728208 25 13695863714834340096 12758862 56 9439396909233155814 14216079 64 7853577911863988232 14428016 86 18273497867155469494 14856354 85 14548725215535541453 150020 25 18409170978387151734 15289351 153 18270678667828442944 15350500 16 14418131824829694422 15419008 91 18115300073588870797 15510794 2 18334297543766179058 15530121 191 18411976966817464480 1577012 14 18201146716113445814 15840311 113 18334579049867425196 15890870 6 18343020009039153240 16087824 20 18342174489241241632 17093844 174 17894915106016942299 1754911 235 17775564238843321628 17686467 74 18187366532771937421 17899979 19 18342459248507002632 1818759 1 11386364816883969392 19302320 297 18336260241801603960 19315958 150 18272375252129177022 20505436 4 18343575249216075382 20609170 114 17896602967296802979 21130935 74 18115308865382456059 23559900 14 18260267448524109449 24771293 8 18335986393710748461 2835820 33 18334860567298527571 306946 40 17821997685006496765 3711267 37 18272942635037428456 395649 100 18337666525373431663 4073 2 18411138026554982831 4169191 19 18131071506995627337 437795 160 17240488035231983219 4874694 18 17821727231000548803 59682541 35 18333453153010668874 6201320 215 13840529737246036687 636775 72 18337390423448274189 6438161 24 8646767799080532062 67123 10 18411981364688726315 9663363 56 17967534589531385563 9937071 3 8574715698532915156 9953998 17 17967814968252484867 > 594.8 38.76 2.61 1.16 36.09 0.02 0.18 -19.19 -6.83 1.34 0.4 -2.16 0.19 4.15 > 1239.295 > 337.3 > 2 5 10 $$$$