70611090 -OEChem-03292402123D 47 48 0 1 0 0 0 0 0999 V2000 4.1783 -0.3605 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 2.3408 -0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 2.8127 -0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -0.2902 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.8286 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -1.6651 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 0.5545 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -1.9290 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 -0.8133 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.0231 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.1496 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 0.0488 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 0.4666 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 0.3945 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 0.2937 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 0.7253 0.4273 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8204 -0.4136 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 2.0586 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -1.4319 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 -1.3190 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2459 -2.4277 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -0.3071 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 1.7920 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 0.9325 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -1.7340 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.4572 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5169 1.3351 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 0.6053 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -2.0208 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 -2.8855 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 -0.8153 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 -1.0027 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 0.0962 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.0830 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 0.5262 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 0.3443 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 0.8424 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -1.3838 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -0.3379 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 -1.3811 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -2.3878 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -0.3428 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -1.3446 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 3.1985 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8746 -3.4112 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 -2.3949 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 -2.3224 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 70611090 > 0.8 > 1 11 81 57 72 49 45 42 20 66 14 46 13 74 15 44 51 8 68 73 56 29 80 48 55 58 33 6 37 47 18 60 36 34 28 71 25 9 53 63 31 50 12 3 65 5 69 24 30 43 27 64 54 21 10 38 76 75 78 70 16 7 2 79 35 67 23 22 26 59 41 17 52 39 62 19 4 32 77 61 40 > 19 1 -0.56 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 17 0.28 18 0.66 19 0.28 2 -0.65 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 44 0.5 > 8.2 > 7 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 18 anion 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0435709200000001 > 37.3798 > 35.585 > 106641 1 13758062017890800503 10670039 82 15574708058615859919 11796584 16 18272651251402126695 12166972 35 18201719565554917328 12236239 1 18060139838486522752 12954195 1 18042116571001891893 13167823 11 18338231669795937351 13288520 33 18411699877096295047 13533116 47 18201999967221982832 13540713 4 17169852186684831264 13544592 145 17822294612452260578 13668630 136 18412826867571831766 13685833 64 18341612603521311586 13862211 1 16917063382791462935 14849402 71 10519398845673475298 14863182 85 16702315546156221132 15183329 4 18113896031336499667 17492 89 18119251907458475747 17844677 252 18409172134329420885 1813 80 18200046045160530340 18186145 218 17240755233674065441 18222031 100 18410859833349218954 19784866 240 18342744000796252618 200 152 18272933838579642609 20028762 73 18130788954188692046 20645477 70 18409166636306811454 21150785 3 13551476986219983771 21267235 1 18260833709359161515 21637258 2 18273208686427434506 23402539 116 18343017788309186477 23536379 177 18411418432110450553 23559900 14 18336825402517983689 23569943 247 17532360977078780619 249057 3 18409165494304394869 29717793 49 18341611534047840981 3004659 81 18410570695275347346 314173 85 14764355955121583625 437815 12 18335703814963988940 465052 167 18343305877176876270 474 4 17169266156004701573 5104073 3 18059583532995234539 559249 180 18343581815988292735 6138700 20 18337392643334209090 633830 44 17458901656302516697 6695519 79 17261054614798576784 7495541 125 17774720995588189793 9971528 1 17895192255002075133 > 414.56 16.75 2.24 1.05 8.18 0.47 0.34 -12.36 -3.23 2.71 -0.53 -0.38 0.15 -0.15 > 845.887 > 238.6 > 2 5 10 $$$$