70334582 -OEChem-04182419143D 42 43 0 0 0 0 0 0 0999 V2000 4.3157 -3.4112 0.2989 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 1.9048 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 2.2106 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 0.1388 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -1.0602 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 1.2926 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 3.6477 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.2330 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 3.0082 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 2.6656 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 0.2783 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -2.1198 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -2.4055 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -0.7814 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -1.9804 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 0.9373 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 0.3879 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 0.1902 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -0.9086 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -1.1063 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -1.6556 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 0.9720 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 2.0340 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 4.0214 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 4.5018 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 3.7521 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 2.6725 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -0.3495 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -1.4106 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 3.1718 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 1.8465 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 1.2064 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -3.0570 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -2.2820 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -2.4675 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -3.3642 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 -0.6725 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 -2.8040 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 0.9458 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 0.6125 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 -1.3200 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -1.6753 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 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 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 M END > 70334582 > 1 > 2 73 113 63 1 112 17 149 138 43 13 94 93 100 66 76 102 7 77 81 96 120 111 39 144 80 61 6 122 38 141 37 25 4 26 95 3 84 128 42 150 92 19 35 49 70 105 91 64 16 68 116 47 15 71 51 108 117 136 29 55 57 78 133 99 137 153 88 90 103 104 14 157 48 75 22 160 10 134 67 152 18 20 159 44 79 34 87 83 40 155 72 124 143 147 74 156 145 27 107 36 65 127 129 24 146 115 130 158 139 23 32 54 142 5 52 53 101 131 98 123 148 85 69 97 151 59 140 60 132 114 8 50 118 41 119 86 121 82 62 46 125 33 106 109 45 11 135 58 12 110 154 30 56 126 28 89 21 31 9 > 27 1 -0.11 10 0.28 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.11 3 -0.36 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 5 -0.14 6 0.42 8 0.14 9 0.28 > 8 > 6 1 1 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 6 16 17 18 19 20 21 rings 6 4 5 11 12 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0431387600000002 > 55.4313 > 30.447 > 10759866 29 18260559905025081068 1100329 8 16539047633896650887 12553582 1 18340761650014043172 12633257 1 18339653234992870115 13140716 1 18269837519125479504 13533116 47 18126288777934027355 13726171 33 18196960819543874820 138480 1 18410293652868585072 14363568 33 18269284619838233128 14790565 3 17689156029710213388 14866123 147 18051415063702668369 19930381 70 18336543940521529643 20291156 8 18334576845325576220 21279426 13 18262225626687312277 23559900 14 18113902658428975927 3117164 225 18193016979082946835 314173 41 18336270140424445353 5283268 108 18341057345468994328 56633871 153 18343864394734987031 57091435 65 18338797922499828380 7097593 13 18196086866222251319 > 426.37 9.15 4.24 1.21 1.82 2.15 0.06 -7.42 -1.89 -1.54 -0.32 -0.46 -0.2 0.68 > 870.419 > 252.3 > 2 5 10 $$$$