40989387 -OEChem-04162417163D 51 53 0 1 0 0 0 0 0999 V2000 1.6476 -2.1432 -2.3290 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1670 0.0543 -0.3963 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -0.6930 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -4.1989 -1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 2.3786 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 1.4618 -1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -2.5569 0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 1.8179 0.5524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -3.1738 1.4008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7742 -3.3041 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -4.5373 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.3559 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -1.9647 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -3.1486 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -0.9781 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 0.1286 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.1343 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 2.2154 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 0.9918 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 3.1540 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 1.9303 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 3.0115 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 2.3924 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 1.8357 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 1.3685 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 1.4219 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 0.8713 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 0.9783 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 0.4273 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 0.4809 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -2.5481 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -3.7383 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -3.9923 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -5.2694 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -4.4548 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -4.9520 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -1.5361 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -2.0933 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -1.2452 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 0.3564 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 0.1548 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 4.0062 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2378 1.8197 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 3.7433 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 3.4245 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 1.7751 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 2.1656 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 1.8064 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 0.7980 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3123 1.0194 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 0.0395 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 30 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 40989387 > 1 > 2 150 139 155 104 109 37 147 195 196 173 38 131 128 119 160 182 153 78 44 43 125 152 45 48 193 105 138 115 162 41 100 136 114 199 5 140 194 80 40 87 181 184 76 61 197 96 175 31 33 74 121 161 169 124 71 166 54 62 29 1 68 151 92 50 26 142 135 127 28 176 103 180 108 77 101 22 102 15 144 112 198 120 66 83 52 137 183 7 107 149 60 88 6 90 3 159 75 39 116 30 130 172 113 34 99 189 81 70 177 53 170 168 51 13 21 122 132 18 58 185 201 97 95 47 67 17 23 188 24 25 154 10 59 63 4 89 64 187 9 167 56 65 79 55 20 133 143 35 91 156 174 190 57 157 148 134 123 200 73 110 27 82 191 145 32 8 165 158 16 141 85 192 14 111 117 171 72 106 46 36 11 126 186 118 84 69 19 94 178 98 42 163 49 86 179 12 146 129 164 93 > 37 1 -0.24 12 0.62 14 0.77 15 0.12 16 -0.18 17 0.03 18 0.08 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.57 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.57 7 -0.42 8 -0.55 9 0.3 > 8.4 > 8 1 13 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 7 12 14 15 rings 6 17 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 30 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 027172CB00000002 > 73.503 > 40.607 > 10074138 170 17975952574153103568 11112241 14 18272655692530050057 11112662 9 18412539942291632876 11421498 54 17560523914946219712 114674 6 18337121059524074200 11578080 2 17057503011344717312 12107183 9 17268371431043170569 12156800 1 17411298368786462042 12596602 18 17561089107458144505 12597179 24 18339365274467803688 13402501 40 18335708273029337289 1361 2 18272653463220184701 13692114 37 18128806628595179303 14863182 85 18334586728404287316 17138139 8 17699259360642223511 20028762 73 18059572456459363206 20511986 3 17917983967706138317 20567600 347 18334858303259405504 20609170 109 15726939695963665154 20764821 26 18044396017651436119 20775438 99 18341607127570593151 21197605 99 18197503028878209871 21304304 249 18334289843506515224 22956985 138 17826503380367001546 238 59 18339934713990319323 238918 7 18195825160890645274 3052486 1 17824274902035445764 4093350 32 17988374680851705995 4340502 62 18410855494762759013 469060 322 17604693603832047751 6669772 16 18408599267306952402 86090 222 18117867506254307883 > 580.52 11.3 5.37 1.75 17.23 5.74 -0.33 -9.99 0.74 -4.55 1.69 -0.33 1.24 0.99 > 1230.205 > 327.8 > 2 5 10 $$$$