54649362 -OEChem-04262400363D 78 82 0 1 0 0 0 0 0999 V2000 4.7335 0.2472 1.2414 S 0 0 1 0 0 0 0 0 0 0 0 0 4.8209 1.7409 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 2.4874 2.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -4.4412 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -0.3038 -0.0076 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7280 -1.2200 -0.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -3.4384 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -2.9258 1.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 0.5117 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5040 -0.4318 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -1.7294 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -1.7257 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 1.7204 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.3572 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -0.2172 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -2.7834 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -2.4715 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 1.3198 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 1.0712 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5293 -1.7887 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 0.5669 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -0.3240 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -3.5331 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -4.4809 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 -2.3982 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 -3.8801 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -1.8442 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 1.6548 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 2.9009 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 1.7337 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 3.5182 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 3.2376 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 4.3196 1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 4.7528 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 -2.3807 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 3.5634 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 2.9796 -2.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 4.3490 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.8388 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.2444 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 -2.2633 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 2.3514 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 2.4743 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -3.7954 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 0.6159 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 0.8919 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 -2.1357 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 -2.5121 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 -1.8494 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3651 0.2064 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 1.5881 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5007 0.6216 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -0.4153 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 0.6282 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 -1.1565 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -5.0789 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -5.1506 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.5839 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -2.8797 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 -4.6958 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -3.3879 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 -1.2664 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 -1.1530 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 1.1283 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 1.2931 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 3.3148 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 2.2405 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 5.1719 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 3.9640 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 2.2120 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 5.8311 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 4.2287 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 -1.7019 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -3.1836 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -1.8328 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 4.5398 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 3.4954 -3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 4.6780 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 3 18 1 0 0 0 0 3 70 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 36 2 0 0 0 0 30 37 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 38 2 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 38 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 M END > 54649362 > 1.2 > 1 30 20 25 35 39 22 44 10 7 45 36 33 41 24 3 26 40 21 13 27 17 19 38 16 37 6 18 4 28 15 42 46 43 48 32 2 9 31 23 29 47 34 12 5 14 11 8 > 39 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 2 -0.5 23 0.54 24 0.3 25 0.3 26 0.27 27 0.27 28 -0.15 29 0.03 3 -0.68 30 -0.15 31 -0.17 32 0.14 34 0.14 35 0.27 36 -0.15 37 -0.15 38 -0.29 4 -0.57 44 0.15 5 -0.6 6 -0.62 64 0.15 65 0.15 7 -0.66 70 0.4 76 0.15 77 0.15 78 0.15 8 -0.81 9 0.41 > 10.4 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 8 cation 4 14 20 21 22 hydrophobe 5 31 32 33 34 38 rings 5 5 9 10 11 12 rings 6 19 28 29 30 36 37 rings 6 6 10 12 15 16 17 rings 6 7 8 24 25 26 27 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E21200000001 > 137.7667 > 55.903 > 10165383 225 18194684765991678148 10764073 3 17774169031459432966 11115154 58 17697276902760281759 11331351 85 18267020742181366655 11399939 17 18266469878646354329 11991303 11 18190186698207642934 12160290 23 17976780364257874070 12788726 201 18118984695540095676 13692114 37 18339357440995913277 14028597 1 17530674429252454074 14040221 275 18265067842179271186 14068700 675 18262804102556838647 14150022 121 18410571829721817368 14294032 229 18262533511217271188 14705955 166 18267569368740220200 14955137 171 17542790153899534508 15131766 46 15408348853648303178 15200665 1 18336809936367293493 15338160 23 18409731764051569804 15775530 1 18269281166558862870 16114785 44 18272641334058714703 16993438 75 18411700959285473523 19301679 30 18333452049627165034 19319366 153 17840013049224327540 20739085 24 18047755089946398830 20764821 26 18193292982413642429 21133410 38 17911804566893209721 21304303 172 18336270123629399511 21344244 78 18120098531274427731 22223350 30 18122641461072476302 23845131 108 18194395589879674893 25223398 141 18409450284379160232 4058900 60 17837213675598668880 508180 173 15840406113242120752 5104073 3 18263063480633804322 513202 73 18259983760864333978 563151 40 18188784825420373618 57527293 21 17750241314067696948 59444896 2 17316801851191038140 653340 110 18411423886660894323 86090 222 17035602573607150801 9658208 31 18195821669509287574 9777508 108 18338801100627882203 > 748.34 13.51 7.42 1.97 16 0.98 0.34 0.8 -7.5 -16.3 0.01 -0.34 -1.77 0.81 > 1597.822 > 419.7 > 2 5 10 $$$$