70578830 -OEChem-05072407203D 57 58 0 0 0 0 0 0 0999 V2000 -3.4050 -1.3453 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 1.2552 -0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 2.0769 2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 3.2445 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 0.3890 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 1.9652 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 -0.9166 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 1.4880 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 1.9049 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.7871 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 1.6663 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 1.3524 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 2.2136 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.5484 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 0.8010 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -2.4411 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.1779 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 -1.8104 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 0.5740 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 -0.0928 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4467 -1.3986 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -2.3427 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -2.2756 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2215 -0.1980 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 -1.5207 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -2.1852 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -2.2810 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6426 -2.1161 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 -2.5201 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.8364 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 1.6564 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 2.2578 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.4110 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 1.8152 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -3.3694 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -2.4797 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 0.2908 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 -2.8283 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 1.3187 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -0.0886 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2719 0.2279 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -2.3324 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 -2.0938 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 0.4149 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -3.0575 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.2862 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -2.1440 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -1.3995 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -3.1725 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -2.2711 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2243 -1.3633 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -2.8608 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 -2.6058 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -2.0947 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 -3.0017 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 -3.2964 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 2.2207 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 57 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 18 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70578830 > 1 > 1 17 92 100 87 79 89 64 90 26 83 61 131 144 178 164 74 14 188 77 139 47 22 7 172 9 99 30 159 112 50 173 119 24 31 138 82 115 176 75 171 177 68 107 146 104 40 43 132 153 121 98 71 55 106 34 103 108 28 135 174 96 165 149 52 137 86 27 122 38 20 4 23 101 155 48 84 73 145 94 187 169 91 170 58 69 21 70 150 85 127 120 182 10 44 54 129 185 184 162 37 66 35 46 78 53 143 157 163 13 148 32 118 95 88 18 160 63 102 142 116 93 15 5 105 110 180 3 167 2 33 133 126 29 39 190 140 80 130 56 147 25 59 183 12 42 36 51 189 179 158 175 136 11 60 141 124 19 134 97 57 186 6 49 72 181 113 8 151 41 125 128 76 166 156 67 161 152 114 123 154 81 16 62 117 109 168 65 45 111 > 41 1 -0.36 10 -0.15 11 -0.15 12 -0.18 13 0.47 14 -0.15 15 -0.15 16 0.42 17 -0.14 18 -0.15 19 0.42 2 -0.36 20 -0.15 21 -0.15 22 -0.29 23 -0.28 24 -0.29 25 -0.28 26 0.14 27 0.14 28 0.14 29 0.14 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 0.03 57 0.45 6 0.09 7 0.08 8 0.08 9 0.08 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 3 23 26 27 hydrophobe 3 25 28 29 hydrophobe 6 5 7 15 18 20 21 rings 6 6 8 9 10 11 14 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0434F28E00000001 > 87.5806 > 40.596 > 11513181 2 17984988089631796447 11578080 2 17169811294902352607 12011746 2 18334008410946694883 12596602 18 13830143783788211005 13383668 262 16733540658394174987 13402501 40 18410574015527569127 14020679 6 12607106431489485076 14289585 56 16877654647888941332 14931854 50 18334002892261918431 15001296 14 17968650635680743608 15183329 4 18259987063609327018 15510800 12 18201453449729436646 15927050 60 17908708328352172937 16114785 44 15901195182090821544 19958102 18 18186238433271802614 20028762 73 18343018861745439198 21279426 13 18334012817414582350 23559900 14 18266173010506354505 24893992 56 18186802509351265227 3004659 81 18113894987617267976 3298306 158 18263630914295445397 3383291 50 18413103957703665242 484989 97 18261117430256212787 5718773 13 18201715197804909183 59755656 215 18335135388616236694 6138700 20 18410292506191165663 6437827 68 18408608063215312522 6669772 16 17986375905661122928 9896288 288 17415286022930722840 > 573.33 16.82 3.7 1.42 9.64 0.38 -0.17 10.19 7.36 1.24 -0.83 0.03 -0.25 0.53 > 1193.817 > 325.7 > 2 5 10 $$$$