67559064 -OEChem-04252402143D 46 48 0 1 0 0 0 0 0999 V2000 -0.8595 0.4826 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 0.1100 0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -1.1836 -1.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 2.5921 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -0.2469 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 0.1225 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 1.1710 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -0.5871 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 1.9832 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6729 -1.5833 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -0.2346 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 2.5200 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -1.8413 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 2.6835 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -0.1787 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 1.8953 -2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -2.9017 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -1.3439 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 0.3350 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -1.9957 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -0.3165 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -1.4819 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -0.8043 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 0.1843 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -0.2097 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 1.5432 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 1.9227 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -2.1332 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 3.6065 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 2.4158 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 2.2797 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 3.7643 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 2.5861 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 2.1858 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 2.3469 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 0.8329 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 2.0072 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 2.3855 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -2.6636 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.9887 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -3.8723 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 -1.7619 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 1.2217 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -2.9013 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 0.0809 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 -1.9893 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 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 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 67559064 > 0.8 > 8 44 83 78 95 55 69 17 98 67 29 41 38 96 77 49 64 86 85 74 32 80 73 45 99 65 23 61 34 84 26 90 18 87 79 76 91 88 81 7 68 16 59 48 89 14 52 33 39 92 36 24 94 19 2 43 58 13 35 93 10 53 28 97 30 12 75 66 70 25 51 27 71 63 31 82 3 56 22 11 57 1 6 46 47 54 9 72 60 62 5 50 42 37 20 15 40 4 21 > 32 1 -0.57 10 -0.15 11 0.72 13 0.17 15 0.1 17 0.14 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.15 3 -0.62 34 0.36 35 0.36 4 -0.99 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.07 6 -0.2 7 -0.2 8 0.28 9 0.64 > 5.6 > 7 1 16 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 4 1 2 3 11 cation 6 15 18 19 20 21 22 rings 6 2 3 8 10 11 13 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0406DE9800000008 > 86.9833 > 35.524 > 10165383 225 17631733885004480250 10610426 29 16153973746912997194 10906281 52 18410303505760887089 11578080 2 17630070185824296945 11582403 64 16680273507526314916 11833330 49 17240754052310458173 12363563 72 18041007271059070379 12633257 1 17978787905229120346 13083527 12 17822290236165857940 13140716 1 18054503874836664210 133893 2 17461191955866109029 13583140 156 17899942055677583608 13681431 1 18117020942361825317 14022347 108 17897192163905989811 14115302 16 16515408490555897683 14181834 199 18116442633652917389 14223421 5 18129103325109923986 14251751 93 10952053355271423849 14787075 74 17823133604744648474 14863182 85 18057344948638150423 15099037 37 18334286540012084680 15309172 13 17846210090232162506 15375358 24 18412260627783958827 16945 1 18201166528301189943 17357779 13 18337662053905404613 17876694 64 16226045544391728430 1813 80 17968674760643939649 192875 21 14201398257425993102 19784866 170 18343585148418528506 20261772 1 18200868595379137770 204376 136 17632013160488871770 20600515 1 18041002855806004119 20642791 13 18411136905773558481 20693207 138 18053958246518210902 20905425 154 17396162573322953835 21285901 2 18337108965333986711 21304303 282 16666504340433134885 21452121 71 16805609217171728616 22182313 1 18200306616325520382 229495 10 17059204839725580881 23402539 116 18261944215586445483 23419403 2 18043506495238259669 23557571 272 18262807263241240766 23559900 14 18190749639392288478 2637199 183 13470414391502112210 2748010 2 18127130775469262806 3380486 77 17676493856082424403 394222 165 17609800929526677644 458136 41 17632863027422168566 469060 322 17913172560071295134 57100710 210 17677033669178702330 57527585 21 18058147471888831180 5845 1 10227184899922399481 5902787 121 17968386761448545315 6049 1 18056489352582132958 621550 34 18202282481100932122 7364860 26 18122643896518794957 81228 2 18117296760819043385 9709674 26 18056199076901018983 9925002 15 17480570985828529958 9981440 41 17554564515137469160 > 432.83 7.73 3.06 1.93 1.24 0.92 -1.24 -2.59 4.47 -0.6 -1.24 0.71 -0.04 2.06 > 911.269 > 240.5 > 2 5 10 $$$$