55843698 -OEChem-05042413493D 52 53 0 0 0 0 0 0 0999 V2000 5.1014 -1.5238 -1.6459 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 0.9386 -0.9556 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 0.4509 0.8910 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 1.0261 -2.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7406 -0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 0.6185 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 1.2277 2.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -3.7034 0.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 1.2002 0.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -1.6115 1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 2.5453 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 2.5227 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 3.5744 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 2.8397 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.7494 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -1.2635 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -1.0155 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -1.7470 2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -2.3323 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -1.8000 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 0.7737 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 -2.6111 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -3.3831 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -3.1169 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 1.1827 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 0.6197 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8689 1.4378 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.8749 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 1.2838 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 0.4231 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 3.4990 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 2.2580 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 1.7820 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 4.5648 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 3.3063 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 3.6840 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 3.5935 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 1.9484 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 3.2654 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -1.4045 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -1.8183 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.1958 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -1.1690 3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 -2.7983 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -0.7590 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -4.4158 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -3.9472 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 1.3019 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 0.2957 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 1.7544 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 0.7535 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6689 1.4816 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 55843698 > 1.2 > 1 25 114 104 74 124 28 68 98 118 87 50 130 110 101 36 146 64 111 54 5 105 75 140 43 27 45 78 62 19 42 144 150 46 38 103 131 116 155 153 133 102 88 16 136 151 30 39 84 139 4 112 108 22 91 89 135 147 58 152 49 119 41 142 57 86 70 26 34 3 73 99 61 53 93 149 10 77 96 92 13 60 123 63 32 94 15 48 109 40 9 106 120 72 126 148 33 127 134 71 117 121 82 137 55 20 2 122 115 21 52 6 11 65 17 56 132 59 143 7 129 24 100 66 14 128 79 51 12 145 44 47 141 69 76 81 85 29 154 31 125 156 37 8 90 95 67 97 80 113 107 83 35 18 138 23 > 36 1 -0.18 10 -0.73 11 0.36 15 -0.01 16 0.11 17 -0.15 18 0.3 19 0.09 2 1.45 20 0.18 21 -0.01 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 1.2 30 0.42 4 -0.65 42 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.91 > 9 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 11 12 13 14 hydrophobe 6 15 17 19 20 23 24 rings 6 21 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03541B7200000001 > 57.7905 > 50.783 > 10811444 77 18340760516359058800 10883706 89 9727075434623847895 10904742 38 17770761714030451312 11112241 14 18411133680205880101 11211813 74 18262789650820966197 11331351 85 17192645810127140522 11374522 101 18118957234680819768 12166972 35 17131551613890742126 12403259 415 18263096520693767739 12422481 6 17822565118731531948 13402501 40 17458915816878413519 13540713 4 18263662777825196282 13726171 33 17388848501726960516 13773456 73 17385998447797184969 14068700 675 17701540598373037458 14428016 6 18343297080972941161 144659 39 17386272302795680084 14848178 96 18339651121847841824 14932701 244 17983283022523441183 15003188 8 18261669363201385500 15721738 202 12247399055232230232 20567600 254 18271521005093739288 20715895 44 18410007754233562168 20737093 193 16191100041769586489 21033648 144 18409451371411619959 21033648 29 18041285443021131711 21223535 225 18194966227883065493 21304303 282 17699547441432375998 21859007 373 17822562816112012364 21968339 14 18131344211601731384 22864921 267 9511175318282153165 23559900 14 18260560995282226518 2838139 119 18341614763889569161 3388396 114 18060143149696221440 3459 39 17022615369275961511 376196 1 18336266829194915306 4366758 6 18199731674633758296 4371632 12 18058727047691589761 44317340 157 18411421679411785279 495365 180 18335422343950202358 508706 21 17676778664349427755 550186 83 16515406261504911572 58902169 19 17631174082850675471 6086070 43 18411424982020733122 > 567.07 15.96 4.39 2.05 18.72 1.14 -0.05 -13.21 -5.35 -7.01 1.05 0.89 -0.4 3.4 > 1152.118 > 330.2 > 2 5 10 $$$$