46926482 -OEChem-04192406123D 47 49 0 0 0 0 0 0 0999 V2000 -1.3739 -4.3086 -0.3581 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -1.5337 0.6010 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -3.0484 0.7799 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -2.1179 -0.4917 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -1.5739 1.5901 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 -0.8541 0.0665 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 -2.0313 1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -1.7608 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 2.4850 -1.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 0.1423 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 3.4194 0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 2.8505 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 2.3404 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 2.0238 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 0.8291 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 0.5181 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.8825 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -2.1488 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 3.5822 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.0573 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 2.3728 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -2.7345 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -3.3181 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 1.2201 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 2.4012 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 0.0961 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 1.2773 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 0.1248 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -1.0781 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 3.8904 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 2.5913 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 2.8494 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 2.2851 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 2.2581 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 0.5379 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 0.5572 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 0.2373 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 0.0036 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 3.7647 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 3.7837 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 4.4724 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -1.5444 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -2.7873 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 1.1809 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 3.2917 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -0.7910 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7161 1.3085 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 M END > 46926482 > 1.2 > 1 8 65 45 70 9 2 56 42 59 55 22 60 78 31 71 79 68 6 39 53 30 75 76 62 17 16 80 32 82 35 85 7 36 63 26 69 72 44 37 33 46 38 34 47 25 61 40 66 77 27 51 28 10 73 3 12 29 54 48 84 74 11 64 20 81 50 52 24 14 86 43 57 41 13 21 49 83 5 67 58 18 19 15 23 4 > 34 1 -0.06 10 -0.85 11 -0.73 12 0.06 15 0.36 16 0.36 17 0.57 18 -0.02 19 0.44 2 1.5 20 -0.15 21 -0.14 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 1.16 3 -0.08 39 0.37 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.65 8 -0.65 9 -0.57 > 8.2 > 8 1 1 hydrophobe 1 11 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 3 18 20 22 23 rings 6 10 12 13 14 15 16 rings 6 21 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC0A9200000001 > 42.9032 > 40.614 > 10675989 125 16612493460739932943 10838868 158 17832723278764583274 11513181 2 17915467318217136014 12038231 1 18411419466844102023 12422481 6 17623536811156234018 12633257 1 18264205803392916283 12978246 48 18412260661911478187 13122387 1 17547291107959023367 13140716 1 18341607058318028136 13383661 66 17844272660792736846 13402501 40 18411700954574021227 1361 2 18194398016842106843 14117953 113 18341045225572763727 14725015 67 18263351525960989747 17977149 70 18197796572786557300 19301679 30 18335717057208168577 19930381 70 18410294688192723027 20764821 26 18337676321570522647 20765182 20 17901698130107657779 20775530 9 18409724041346866009 23559900 14 18338792313341501105 373842 8 18049722120749568707 392239 28 18410298025520183219 437795 70 17911266080313605350 445580 102 18267300928662080876 45266715 3 15681931724731581375 463206 1 18267024049469129921 5081480 168 16842786836301519830 5309563 4 18410854352433080205 57091435 65 18409447024746532172 6287921 2 18343588438606213143 6823239 73 17985560952717292454 9543594 6 17981327007952500072 > 561.06 9.21 5.88 1.42 6.45 1.31 0.11 2.18 2.31 -0.47 -0.83 -0.64 0.23 -0.13 > 1151.145 > 327 > 2 5 10 $$$$