60184467 -OEChem-05092412203D 70 74 0 1 0 0 0 0 0999 V2000 -2.9438 3.0997 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -2.0209 2.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 3.3027 -1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -5.9018 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.8975 0.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 2.5524 0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -2.7041 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 2.8496 0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 0.5277 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 1.2606 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -0.9325 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.6708 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 1.1739 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -0.5318 0.8383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 -1.3599 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 2.6373 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 2.0972 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 2.5715 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 2.4155 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 3.0819 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -2.0767 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 1.4712 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 1.9045 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -3.1681 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 -0.8460 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -2.3020 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 2.9292 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -4.4629 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -3.5912 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -4.6559 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 3.1972 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 2.0040 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -6.9509 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 0.8606 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 0.9814 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 2.3458 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 0.3444 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.0177 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 0.5370 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 1.2184 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -0.7599 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 3.3848 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.7923 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 2.1276 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 2.9172 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 3.2976 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 3.0317 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6491 1.4092 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 2.5243 -2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 4.1458 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 0.9673 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 0.7615 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -3.2713 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -0.0383 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.9967 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -1.4893 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -5.2462 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -3.7526 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -2.2000 3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 2.5137 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 3.5926 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7876 3.9975 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 1.6340 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 2.3300 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -7.8711 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -6.7835 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -7.1148 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 1.1959 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 0.4404 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 0.0555 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 25 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 53 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 60184467 > 1.2 > 1 11 6 3 8 9 2 13 10 4 7 12 14 5 > 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.19 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 22 0.16 23 0.57 24 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 > 11.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 21 24 rings 6 21 24 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396579300000001 > 81.5093 > 66.147 > 10258939 38 17969236692795854915 10940486 97 18046915054868839956 11297750 10 17755059387174883883 11763715 3 16964088648602270652 12422481 6 17967532385327296580 13540713 4 18187940426428298721 14508225 48 17619348702023461607 14866123 147 17623867012041162250 15230672 131 18410298043458947612 15439362 3 18193272997288223277 15775530 1 18262531299467323843 16628084 112 18123747814604675790 16988056 13 17903341616302412261 20771845 165 18115305566605031701 20775438 99 18265309769925574239 23559900 14 18193274092598855049 23569943 247 14115310870166985876 24771750 20 18336838514973952399 4015057 19 17832717777068874963 4017518 198 18411981356726442348 4409770 3 18121493828699121965 44802255 64 18264497354759107508 46194498 28 18046329857068896605 5080951 261 17487051416983614708 5085150 59 18339910602344587064 6669772 16 18412825763685784685 9981440 41 18409166649424147193 > 656.3 11.85 8.5 1.62 1.06 16.1 -0.2 -18.47 3.69 7.33 4.25 -1.99 -0.3 3.37 > 1397.671 > 363.6 > 2 5 10 $$$$