70539127 -OEChem-05062413043D 67 68 0 1 0 0 0 0 0999 V2000 -0.2965 -2.7095 -0.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 2.7049 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2036 -1.5752 0.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4868 1.1648 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 0.4612 -0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -0.7636 -1.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 0.5562 0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 0.9265 0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3794 -0.9925 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 1.1486 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -1.4847 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 0.6988 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 0.1591 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 2.4395 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2897 -0.2047 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -1.4801 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5558 0.1343 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -0.7123 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3254 -0.1789 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7897 -0.6216 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -1.2609 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -0.6259 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 -1.4047 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.7544 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 1.3560 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 -0.8032 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2731 0.5771 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 3.4271 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 -2.9775 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3421 1.2866 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 0.7228 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -1.2765 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -1.5564 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 2.2310 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 0.9634 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -1.3265 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -2.5617 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 1.1752 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.0215 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 -0.9128 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.3144 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 2.7348 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 2.9940 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 2.7996 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 0.4053 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4844 0.0103 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0950 -1.2821 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7621 1.2083 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 0.2388 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 0.4930 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2535 -0.0505 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9877 -1.2110 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9793 -0.3942 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6805 -0.3374 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6556 -1.7045 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -2.2388 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7296 -2.4732 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 1.3377 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 3.3643 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 3.1272 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 4.4821 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 -3.4261 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2731 -3.2009 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9321 -3.4345 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2677 1.7730 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5877 0.2999 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8720 1.9032 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 45 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 21 2 3 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 M END > 70539127 > 1.2 > 14 16 19 69 30 21 77 10 34 60 80 45 61 53 64 31 81 42 72 40 24 63 52 78 76 49 33 23 43 22 67 73 82 13 20 27 56 38 66 50 75 58 74 18 36 6 25 44 1 55 59 79 41 11 39 51 47 8 2 32 70 7 3 71 12 9 4 17 29 15 37 54 5 62 26 68 35 46 28 57 48 65 > 31 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.27 15 0.27 16 0.62 18 -0.14 2 -0.36 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 45 0.36 49 0.15 5 -0.81 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.9 8 0.27 9 0.27 > 12.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 3 17 19 20 hydrophobe 6 22 23 24 25 26 27 rings 6 5 6 9 10 11 12 rings > 30 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 043457770000000E > 98.2796 > 50.755 > 10 15 18413388722060289511 100830 39 18409449159182332501 10100884 174 17898012580028083931 10299344 5 17458344144125721914 10533779 47 17846227640154940190 10625338 131 18272088280021576120 10674148 151 18334290982163238632 11315181 36 10737280247644847023 12838862 33 18131340895633783844 13673619 4 14418129630586917414 14251764 18 18041001773353101822 14344974 52 15984811666960923751 15289351 153 17846216593435114930 15419008 145 18334288739489514536 16991971 28 12324240539038381586 1818759 1 14056719033207762082 19315958 150 17704074002561176030 19611394 137 18117853316020186499 20105231 36 12829489247119828360 21150785 3 11239998962981676286 21267235 1 11458426838205108415 21403212 168 18272931622798861950 21591340 7 17988636415478547702 23559900 14 17981333283797259247 246663 6 15357694189642435426 2838139 119 18130782395329772172 397638 26 18131345341484098298 5104073 3 18338248063855028627 54039377 194 12324244962131691978 5470011 282 8142087577070510746 636775 8 12031493412185724429 9995097 26 12251904785585209426 > 578.97 33.06 2.68 1.17 53.15 0.77 0.26 0.94 15.21 -5.75 -0.05 1.3 -0.42 1.23 > 1173.747 > 340.1 > 2 5 10 $$$$