91702 -OEChem-09292114333D 57 60 0 1 0 0 0 0 0999 V2000 2.8541 1.5514 2.3799 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -2.0705 -1.0718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -3.7547 -0.3438 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 1.8057 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 3.7569 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -2.9444 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 2.9930 1.6899 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 3.6965 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 2.1970 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0110 2.9134 -0.9599 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9455 4.4112 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 4.4257 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 1.4269 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 2.8867 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 1.0822 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 1.6969 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0596 0.3134 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 0.2364 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -0.9224 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 0.8118 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 2.4195 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -1.6596 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 0.0746 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -0.6914 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -0.1844 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -1.1612 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -2.0398 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -1.5329 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 -2.4606 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 -3.0777 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -3.1511 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -3.1394 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -3.2864 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -3.2745 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -3.3481 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 1.7368 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 2.8871 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 3.9336 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 4.4701 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 5.4350 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 4.6779 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 3.8423 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 5.3595 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 1.0869 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 2.1288 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -1.3303 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 1.7753 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -0.3687 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.6216 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 0.4759 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 0.5276 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 -1.8608 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -3.1231 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 -3.0822 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -3.3472 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -3.3231 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -3.4542 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 21 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 3 0 0 0 13 44 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 91702 > 1.6 > 1 81 92 69 117 96 67 131 13 130 65 105 27 45 128 70 40 98 73 58 94 71 39 66 48 49 80 100 139 75 74 42 125 63 56 97 8 108 126 5 3 129 25 62 68 28 90 29 24 138 87 111 23 22 12 4 20 19 112 127 122 76 30 26 85 136 107 72 103 113 43 31 17 64 82 34 33 54 14 32 116 46 99 60 38 11 83 133 16 132 55 123 86 52 7 102 77 51 50 21 84 44 59 93 137 134 9 88 57 115 79 114 91 106 109 15 61 18 35 124 2 89 118 101 10 135 37 121 47 120 36 41 95 119 104 6 78 110 53 > 50 1 -0.14 10 -0.1 11 0.09 12 0.09 13 -0.19 14 0.72 15 0.11 16 0.62 17 0.03 18 -0.14 19 -0.15 2 -0.18 20 -0.15 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.08 28 -0.15 29 0.19 3 -0.19 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.1 37 0.1 4 -0.43 44 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.17 7 -0.56 8 -0.19 9 -0.06 > 8.6 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 8 11 12 hydrophobe 6 17 19 20 22 23 26 rings 6 18 24 25 27 28 29 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 3 > 0 > 1 > 0 > 1 > 1 > 0001663600000001 > 96.5469 > 35.522 > 10305334 12 18200039417567472205 10670039 82 18335700516677473502 11513181 2 17836927072267165214 11578080 2 17097189651267994031 12522641 33 17900813861399924045 12645989 146 18270401714867843694 12677640 9 18343305843360775273 12788726 201 18334011675644423906 13122387 1 16752960936979580755 13402501 40 18412543215099189902 14068700 675 18200871881145150573 14117953 113 18410002222711168157 14251757 5 18334018285303394148 144659 178 18336557027687580116 14725015 67 18337388348545916831 15001296 14 18187361056498568484 15274700 232 16973651638824008022 15320467 1 18265610987764228486 15351339 4 18116138991970541267 15927050 60 18051405172509192661 15968369 153 18200574927317808486 16112460 7 18268724959587570713 17627616 140 18042959870218166466 19611394 137 18042700566475068115 20764821 26 18336560329952694086 21857420 4 15471079388383437870 23559900 14 18267857462335502849 437795 70 18411706478440404270 4435113 14 17987531333652774678 463206 1 18336549313366958537 474144 1 17460009830721275586 508706 21 18409735027831322878 5265222 85 18262246525645188332 5776283 40 17974578202051576556 > 694.16 13.57 6.8 1.46 14.36 2.24 0.43 -7.27 -3.68 -3.63 0.38 0.31 0.29 0.16 > 1485.051 > 386.7 > 2 5 10 $$$$