1046741 -OEChem-05042420293D 46 47 0 0 0 0 0 0 0999 V2000 0.6363 -1.8728 -0.3746 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 2.9026 0.3279 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 3.3044 0.7302 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.0310 2.0800 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 2.4560 -1.6118 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 0.4818 -2.2928 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 2.0595 -2.0524 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 1.8838 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -2.1346 0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 1.1053 -0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.5250 1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 0.6555 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 0.0496 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 1.1080 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -0.4047 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 2.3463 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 1.5187 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -1.7244 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -0.4601 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -2.5873 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -2.0733 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.1127 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -3.9797 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.6505 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -2.6845 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -1.0926 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 -1.3930 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -2.7038 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 -3.1110 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 3.0311 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 1.4038 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.8092 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -2.7874 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -1.1963 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 -3.9970 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -4.4799 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -4.5791 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 -2.0054 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -2.9125 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -3.6156 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 -0.7510 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2682 -3.2797 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -4.0171 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 3.9243 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 3.0565 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 3.0192 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 24 1 0 0 0 0 8 30 1 0 0 0 0 9 26 1 0 0 0 0 9 29 1 0 0 0 0 10 22 2 0 0 0 0 11 24 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 26 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 1046741 > 1 > 1 65 36 55 60 32 33 20 77 44 43 66 54 61 71 64 49 76 50 73 40 41 42 12 72 7 68 21 8 38 27 4 53 51 70 80 16 39 3 79 22 52 18 35 13 30 57 48 5 15 78 6 47 11 34 69 19 10 25 59 26 23 46 58 63 31 56 74 75 45 37 9 17 24 14 62 28 67 2 29 > 34 1 -0.08 10 -0.57 11 -0.57 12 -0.85 13 -0.73 14 0.67 15 0.12 16 1.02 17 1.02 18 -0.18 19 -0.09 2 -0.34 20 -0.14 21 0.18 22 0.71 23 0.18 24 0.81 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.34 30 0.28 31 0.4 32 0.37 4 -0.34 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.43 9 -0.28 > 10 > 9 1 10 acceptor 1 11 acceptor 1 12 cation 1 12 donor 1 13 donor 1 25 hydrophobe 1 9 acceptor 5 1 15 18 19 20 rings 5 9 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000FF8D500000001 > 52.0687 > 45.704 > 10165383 225 18054791951869640632 11135609 12 17534632800731210003 11828532 37 15943173393910643307 12403259 226 18263076639864946278 12633257 1 18196942062866986970 13004483 165 18413668011336594059 13140716 1 18411702049742988155 133893 2 16734987593862437629 13402501 40 18337391638417428611 13544653 18 18411139164667815143 14223421 5 18270400486332168158 14787075 74 18194399120099926251 14790565 3 17547011191992598936 14863182 85 18194415608384663951 15927050 60 17044299129987320260 17349148 13 14924225967628065538 17492 89 18411980239502688850 1813 80 17749110027970801757 19591789 44 17692531530026586256 19930381 70 18341891930793023456 20600515 1 17096082631430390866 20681677 274 18410571756401086834 20775530 9 18408044013629398971 21033650 10 16226321504577676925 221490 88 18341897342631099106 23559900 14 18340198596838884464 350125 39 18412545440451125866 392239 28 18341898488939156651 46194498 28 17533212210122653343 463206 1 18268151027751393791 5104073 3 18272084955594861930 5895379 119 7849974769010069527 9709674 26 18198342849276385359 > 544.15 10.08 4.67 1.36 3.04 0.3 -0.47 8.19 2.95 -1.05 0.17 0.12 -0.57 1.57 > 1151.712 > 307.3 > 2 5 10 $$$$