68855620 -OEChem-03292401393D 65 69 0 0 0 0 0 0 0999 V2000 -1.4793 7.7341 -1.3986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 5.0120 -1.1570 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -1.0473 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 0.8498 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -1.0069 1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 2.1984 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -1.0832 0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -0.3299 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -1.6749 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -1.8024 0.6604 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 0.9108 -0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -0.0285 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -2.0952 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 0.6502 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -1.4616 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -0.0986 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -2.2234 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 -0.8811 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -1.5818 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -2.6095 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -3.5749 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -3.3189 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.6713 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 0.4626 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8524 -0.9276 -1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6463 -2.0299 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 -2.5590 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -4.5382 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 0.6588 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 -3.5250 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5643 -4.5003 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 1.7396 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 2.6813 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 3.9774 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 4.5642 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 5.8806 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 6.2497 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 0.7304 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -0.4436 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -2.5969 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -2.8650 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 1.1840 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 1.3890 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.2205 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -1.0744 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -2.1423 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -3.8874 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 -0.7319 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -0.7624 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 0.4973 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 0.6202 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9960 1.3310 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8761 -1.0837 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5046 -0.0150 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -1.7514 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6994 -1.9726 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5915 -2.0271 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2471 -2.9969 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -1.8042 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 -5.3038 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3411 -3.5134 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -5.2406 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 1.8091 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 4.0892 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 6.5196 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 34 1 0 0 0 0 2 37 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 29 2 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 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 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 M END > 68855620 > 1.4 > 1 22 34 30 87 61 59 86 50 53 74 35 40 25 47 18 10 9 81 92 65 91 80 15 28 56 82 13 49 73 68 54 79 83 94 43 71 76 75 37 77 88 29 69 60 89 41 78 2 66 51 4 67 38 32 85 93 23 14 19 27 63 46 36 57 70 11 95 21 58 31 62 12 44 7 90 55 8 72 26 64 48 3 84 52 45 24 5 20 6 42 33 39 17 16 > 42 1 -0.12 10 0.05 11 -0.41 12 0.27 13 0.27 14 0.3 15 0.3 16 0.78 17 -0.24 18 0.28 19 0.71 2 -0.08 20 -0.15 22 -0.15 23 0.44 27 -0.15 28 -0.15 29 0.11 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.04 35 -0.15 36 -0.15 37 0.16 4 -0.57 46 0.37 47 0.15 5 -0.57 59 0.15 6 -0.02 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.55 8 -0.66 9 -0.42 > 10.2 > 11 1 10 cation 1 11 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 4 18 24 25 26 hydrophobe 5 10 17 20 21 22 rings 5 2 34 35 36 37 rings 5 6 11 29 32 33 rings 6 20 21 27 28 30 31 rings 6 7 8 12 13 14 15 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041AA74400000001 > 65.4843 > 55.914 > 100830 39 18410857617030140432 10290309 65 17835529223673964521 10951579 204 18337690620381672390 11093857 51 17114360564801531793 11434127 23 18127402363352624820 11477941 20 18340760533063881943 12645989 146 18270406117256274590 13690498 29 18272366507749724842 13974486 27 18269563904746704492 14068700 675 18335700602069865550 14294032 229 18340489955073407313 14394314 77 18410015459900711355 14512766 119 18262516975741206012 15064981 113 17983279440267255310 15183329 4 18336833078411252430 15198563 99 18411692193452466333 15264996 163 18260544494535489853 15400415 2 17617936938043041216 15419008 42 17771633343847509718 15419008 47 17988638644603166850 15439362 3 17835802989015294278 15876981 60 18335145322848939903 15968369 26 17255107369125235553 16087824 20 18411418377082828345 16992828 155 18337400327204755713 17686467 74 18056475286823026698 21133410 127 17395584891637840148 21796203 349 17902269837747120769 21927370 108 18337402651109156403 21987440 362 17614292061217052500 23522609 53 17532961332919974164 23523788 1 11669829003751363935 24204213 62 17615678541238542357 376196 1 17324365112975353593 4353968 344 18411978040854297918 550186 7 18200313217057303932 6058803 2 17898555485205006850 6201320 215 18337386042522811480 6608658 132 18408041792824819259 6700243 42 17842873063661933700 > 718.78 19.29 10.3 1.34 56.01 23.87 -0.07 -20.21 -4.78 -20.28 -4.52 -0.42 0.07 -1.59 > 1536.103 > 404.2 > 2 5 10 $$$$