71305072 -OEChem-04162419473D 62 65 0 1 0 0 0 0 0999 V2000 -4.1924 -3.6588 3.1273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -6.0016 -1.9413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 0.3815 1.5133 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 0.1706 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 3.3603 0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 2.1053 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 2.7037 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 1.4177 -0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -0.0029 -0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2729 -0.2646 -0.7439 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7857 1.9641 -0.7926 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7341 1.5574 0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6160 2.2008 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.9258 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 3.2082 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -1.7084 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 2.3190 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 2.9454 -2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 2.2932 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -0.5633 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.1332 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 1.8017 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -2.6139 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -2.1303 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 4.2049 -3.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -1.4077 2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -2.9777 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -3.9413 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -3.4577 -2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 2.3532 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 0.7705 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -2.6149 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -4.3630 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 1.8738 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.2911 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.8427 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.1806 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 0.3425 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 1.1960 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.6819 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 3.5340 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 4.0563 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 3.3918 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 2.2526 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 2.1627 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 2.5899 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 0.3562 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -2.4267 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.3097 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -1.4349 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 3.9941 -4.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 4.5842 -4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 4.9931 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -1.1148 3.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -3.9150 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -4.6360 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.7726 -3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 3.1555 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 0.3348 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 2.3319 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 2.3025 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -0.5111 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 19 1 0 0 0 0 6 60 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 15 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 17 1 0 0 0 0 12 40 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 32 2 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 58 1 0 0 0 0 31 35 2 0 0 0 0 31 59 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 M END > 71305072 > 1 > 1 9 2 8 4 14 5 11 7 6 13 3 12 10 > 46 1 -0.18 10 0.42 11 0.36 12 0.34 13 0.57 14 -0.14 16 -0.14 17 0.14 19 0.66 2 -0.18 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.18 33 0.18 34 -0.15 35 -0.15 36 0.19 4 -0.56 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.5 61 0.15 62 0.15 7 -0.57 8 -0.66 9 0.44 > 9 > 10 1 25 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 19 anion 6 14 20 21 26 27 32 rings 6 16 23 24 28 29 33 rings 6 22 30 31 34 35 36 rings 6 4 8 9 10 12 13 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0440077000000001 > 97.2495 > 50.822 > 10305334 12 17608902341180734178 1100329 8 16830666743877971416 11115154 58 15835618036314274359 11578080 2 18124908709798524843 11763715 3 16878237462150599580 12160290 23 17905568376203254929 12422481 6 18269013022943490507 12597179 24 18337668624999567497 12608794 3 17842556528767062179 131258 38 16162998787810839050 13140716 1 18343864394650168888 13149001 5 17905618700461415871 14856354 85 17603860131469563488 15219462 58 17842587083238544417 15439362 3 17908977713185836280 15775530 1 18265072253047665479 15815584 197 18199767928036212655 15876981 60 17095243644345724412 16728300 4 18189036707803604562 20771845 38 18201430398788080554 20775438 99 18340476774162147807 21033648 144 18264193747873754276 21033648 29 17988346174790357416 22223350 30 17904804044598297195 238918 7 18272099326365795642 376196 1 17905008544575633508 4015057 19 17766559045412648262 5080951 261 18047716512861460720 513202 73 18261385702529342250 563151 74 17702966759274615499 57527358 35 16154830343706899039 57527452 28 17701246182528281615 6669772 16 18191579758060163611 9981440 41 18199732696419229960 > 708.87 9.19 7.21 3.02 12.43 5.95 1.24 -2.36 -8.84 -3.4 5.66 -1.48 0.2 5.15 > 1510.623 > 395 > 2 5 10 $$$$