29249 -OEChem-03282417233D 52 52 0 1 0 0 0 0 0999 V2000 4.2135 2.7698 -0.0884 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 3.8777 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 2.9578 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 2.8292 -1.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -2.5990 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0109 -2.5651 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -1.5693 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -1.5352 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -0.5187 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -3.7213 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6618 -0.4800 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -1.2506 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 0.5346 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0098 0.6238 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.9181 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.5863 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -0.6785 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9037 1.7061 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 0.6498 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 0.5577 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 1.2219 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2902 1.6936 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -2.8706 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 -2.3243 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -3.5663 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -0.5584 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.8265 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -2.5343 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.2993 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -0.7550 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 0.4798 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -3.5305 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -4.6669 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -1.4791 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 -0.2616 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 0.2950 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 1.5260 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5046 -0.3515 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8835 0.8199 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -4.1009 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -4.7828 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -3.0485 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -1.0186 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -1.1777 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4459 2.6910 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9964 1.5484 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 1.1521 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 0.9871 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7861 0.7313 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2357 1.8740 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9131 2.4761 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 4.8176 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 21 1 0 0 0 0 2 52 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 29249 > 1.4 > 1 20 5 23 26 8 7 13 14 4 24 11 16 18 25 9 6 19 10 12 17 22 2 21 15 3 > 16 1 1.49 12 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.01 3 -0.65 4 -0.65 43 0.15 44 0.15 47 0.15 48 0.15 5 0.14 52 0.5 > 11 > 7 1 15 hydrophobe 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 12 16 17 19 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000724100000001 > 23.024 > 35.577 > 10411042 1 17906453225809253406 10498660 4 18199758096744970786 11135609 127 18342166753255301697 12107183 9 18192414489776753216 125118 31 18264209107383777253 12633257 1 15431153763394000290 13878862 14 18263629707040506967 13944108 23 18410014312422490485 13955234 65 18336268955093009122 13965767 371 18041267885506192326 14142895 15 18411979183958390941 14170010 4 18341328877871591866 14251764 75 18263926703697209301 14931854 50 17846228781740405041 15183329 4 17131833141345901537 15342168 16 18410570717114349527 155225 6 18262523727076828325 17810953 82 18335702766812815501 19427546 62 18410855452214389395 20715895 44 18411417353530561416 21315764 268 18263361379264748093 23559900 14 18337111164057548915 270888 7 18339079414208359385 3472631 163 18343585170447006375 34797466 226 14548723016301172611 397830 11 18187657912365258971 444735 82 18339081489801566257 44555599 121 18057610859560644441 465052 167 8142086472688831187 5104073 3 18040714792714056555 57359948 33 12895060796359174795 59682541 52 16773527602435152428 6898599 12 18201432632608567223 7808743 9 18122624117904324626 9849439 229 18270107036955079123 > 438.99 19.26 4.84 1.05 64.15 0.13 -0.02 17.79 0.48 -9.86 0.3 -1.15 0.3 -0.21 > 848.032 > 267.5 > 2 5 10 $$$$