60193575 -OEChem-04232413363D 65 69 0 1 0 0 0 0 0999 V2000 2.2338 3.7732 1.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -0.1203 0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 0.8815 -0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -2.9799 0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 0.8393 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 2.1405 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 1.8901 -0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.9559 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -1.9092 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -2.2246 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -4.9438 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.2825 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 0.1032 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -4.1395 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -6.4278 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -5.8772 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.4093 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 1.9687 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1209 0.0164 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 1.3203 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 2.9724 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 0.8032 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -1.0062 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 3.5506 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 1.6420 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 -0.6971 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 0.6083 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 2.0077 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.3750 -2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 2.2386 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 2.0237 -3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -1.6171 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 -2.0846 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -2.5633 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -2.1768 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -4.4254 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -0.9997 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 0.1237 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -3.8801 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -4.7693 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -6.8891 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -6.8985 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -5.9766 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -5.9695 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 2.4568 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 2.4749 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 3.6454 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -2.0363 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 4.1001 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 3.8960 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 3.7067 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 2.6738 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -1.4939 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 2.6904 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 4.3977 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 1.5398 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 3.0761 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2448 1.4640 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 0.3046 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4221 2.2742 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 2.5912 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2313 2.8912 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 1.5747 -4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 3.0972 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.8860 -3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 55 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 60193575 > 1 > 1 6 12 8 9 13 2 7 11 4 5 3 10 > 38 1 -0.68 10 0.21 11 -0.19 12 0.3 13 -0.16 14 0.37 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.3 3 -0.36 30 0.28 36 0.1 4 -0.69 41 0.1 42 0.1 43 0.1 44 0.1 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.37 55 0.4 6 0.05 7 -0.73 8 0.16 9 0.21 > 9.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 13 17 19 20 rings 6 19 20 23 25 26 27 rings 6 5 8 12 13 17 18 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B2700000001 > 85.7971 > 61.079 > 10010297 198 17836966345801697401 10411042 1 17621869895651518203 10554248 39 18049420567343835333 10906281 52 18114469981239418209 11014199 57 17405138535201410427 11488393 25 18264778666295056683 12160290 23 17537974233004273363 12788726 201 17829042461826931762 13140716 1 18266435755167331817 13257819 37 18262253225434973758 13540713 5 17841714002882862353 13690498 29 17544502072757399246 13692114 37 18124288723197098419 138480 1 17981313505045274787 14114211 68 18263662696489505053 14114211 80 18267886010682387193 14790565 3 18408321112060958177 15131766 46 14709179304881162812 15484559 13 18201715154596961918 15775530 1 18117582672471468243 15927050 60 18050830398336095898 15968369 26 18336816507788984483 19591789 44 18338507672688810251 19958102 18 18266482978780839180 20028762 73 18056750156219481815 20775438 99 17626081394030478838 21344244 181 18270978932607020398 21716022 299 17981895142105703382 22393880 68 18270669991725960237 22849339 104 18051153646217689238 23366157 5 17972036933593631611 23559900 14 18123174719921949443 23566358 27 18050859810119300617 24180151 248 17899985937121797821 24771750 20 18335431118552830726 255183 451 16468696040041267950 4017518 198 18341892958224533214 4280585 95 17185020675324013922 4394409 98 18191329104223204214 70251023 43 17835518224826968739 > 600.43 9.76 7.46 1.8 7.58 16.52 -0.85 -10.52 -7.19 -4.89 -1.58 -2.43 -1.25 -0.26 > 1283.475 > 337.2 > 2 5 10 $$$$