50986235 -OEChem-03262312453D 80 83 0 1 0 0 0 0 0999 V2000 7.2190 1.9234 0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -1.5229 0.2532 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1939 -0.5779 -1.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -0.6606 -0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0383 -1.5841 -0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7522 0.0909 0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0821 0.8952 0.2296 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2162 -1.7083 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3945 -0.9165 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 0.2390 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 -0.1210 -0.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5571 1.0145 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -2.7321 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -2.8021 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.5344 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -0.7751 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -1.1887 1.0709 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5543 0.4904 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5974 0.2009 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -1.2609 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 2.0207 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 2.1688 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 1.1819 0.8516 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1889 -0.0901 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -2.3466 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 -0.6512 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.0534 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 1.0978 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6416 0.5781 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 2.3781 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3815 -0.5218 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6831 0.1026 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6275 3.4898 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -2.0210 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -0.5106 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -2.1681 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.3572 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 0.9585 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -0.9234 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 1.6149 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 1.7209 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -3.6779 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -2.5653 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -3.7939 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -2.6403 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 2.3005 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 0.7694 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.6379 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 -0.0832 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -0.7713 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 1.1844 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -0.3876 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 0.6258 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 1.0558 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -1.9781 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 2.8511 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 2.4484 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 1.6651 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 2.5589 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 3.0476 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.4664 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 0.8641 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 -0.3156 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -3.1736 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -2.0524 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -2.7529 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 -0.8969 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 0.3340 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 1.2918 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1135 1.3913 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 2.6693 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 -0.1939 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 -1.4478 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3008 -0.7608 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3760 -0.8078 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8828 0.8760 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6314 -0.1185 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 4.4342 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7098 3.3817 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 3.5773 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 69 1 0 0 0 0 2 26 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 36 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 70 1 0 0 0 0 30 33 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M CHG 1 2 -1 M END > 50986235 > 1 > 1 48 41 239 114 217 90 102 81 49 156 113 137 173 170 127 154 196 69 40 51 86 28 220 167 16 116 68 11 191 72 236 96 84 64 122 195 62 235 143 77 214 232 123 63 78 168 166 129 19 189 42 183 59 149 115 107 85 57 29 53 169 160 37 216 179 126 157 175 174 176 50 139 221 14 151 117 197 71 227 172 140 110 108 21 125 54 180 226 12 46 155 47 38 120 231 104 242 171 188 238 31 135 100 153 134 152 146 34 198 97 56 178 43 2 241 103 128 201 187 73 52 164 150 9 83 82 58 215 204 106 224 27 124 111 145 36 33 20 130 163 109 94 190 65 61 213 141 89 119 66 207 118 240 18 165 223 147 177 92 80 98 101 91 93 5 230 192 15 133 144 158 159 35 136 26 185 88 182 8 184 121 112 233 22 210 10 45 24 131 219 30 234 87 60 142 13 17 67 138 208 55 194 161 79 74 39 99 23 228 132 70 218 25 4 3 209 148 205 32 222 75 44 193 186 237 203 181 206 199 7 200 6 105 95 162 211 76 202 225 229 212 > 19 1 -0.68 16 0.14 18 -0.11 2 -0.9 20 -0.29 23 0.28 26 0.91 27 0.14 28 -0.28 29 0.14 3 -0.9 30 -0.29 33 0.14 5 0.14 55 0.15 6 0.14 69 0.4 71 0.15 9 -0.28 > 8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 33 hydrophobe 3 2 3 26 anion 3 29 31 32 hydrophobe 5 17 24 27 28 29 hydrophobe 5 4 5 8 13 14 rings 6 4 5 6 9 10 12 rings 6 6 7 9 11 16 20 rings 6 7 11 15 18 22 23 rings > 33 > 5 > 4 > 1 > 0 > 0 > 1 > 1 > 0309FCFB00000001 > 102.2559 > 66.228 > 10 15 16515405175331501823 10319926 262 18187368782643860410 10554248 39 17346328119580319948 10670039 82 18187927240874003061 10674148 151 17676209074835119866 10835480 77 18272089461131956824 11136131 41 17604984807289894499 12082328 90 16630810985483097329 12236239 1 15338850767470456102 12516196 113 9943807789612523915 13692115 27 17242746531348588963 13811026 1 18201720660644561290 13878862 14 17417800765185332208 14150023 79 18341050735425694495 14251764 18 12829206672531009263 14294032 229 17458622264242858573 14556957 393 15984833640256626609 14856354 85 15864079797279463707 15142383 8 17313099761370396452 15183329 4 18334295353638293689 15238133 3 17967540111804137326 15289351 153 18337382730242975099 19611394 137 17605291747501749417 20105231 36 12901551213186414120 20511986 3 17346588708262861038 20715895 44 18411140255283618344 21033648 29 18270948163962348400 21150785 3 16630807716632949639 21279426 13 18272095997913626682 21424621 283 18334854996482721115 21792934 111 18201712939295566264 21859007 373 18408884010152479548 23559900 14 18338812177428231718 27425 322 17968940932952972392 2838139 119 18413105061678253397 335352 9 17918000477854953038 3633792 109 17489315152822645155 4098825 35 17989480827745083727 4144715 1 17970638608369389784 59755656 215 18411985724006672302 59755656 520 18408035226358439727 6004065 56 16988839522868555160 6086070 43 18412260670844499475 6371380 46 18409450293274829194 > 661.52 22.72 2.8 1.48 15.62 0.46 0.22 10.46 3.83 2.09 -0.47 -0.41 -0.12 2.74 > 1380.253 > 373.7 > 2 5 10 $$$$