70578832 -OEChem-04262418113D 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 3 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 > 70578832 > 1 > 1 33 140 134 82 101 73 138 45 4 16 145 83 57 154 72 42 144 89 61 27 121 54 77 95 94 34 50 163 102 24 171 148 99 122 98 156 43 161 11 35 125 8 165 119 150 168 126 25 52 137 62 158 51 108 114 96 151 149 59 162 23 91 167 143 136 88 169 44 79 92 9 21 116 141 109 90 68 117 41 48 164 133 15 85 46 29 142 135 30 56 63 10 103 67 26 131 28 111 170 112 58 65 18 86 157 129 75 60 31 106 173 152 3 17 38 64 20 5 97 32 14 22 127 78 166 12 47 153 53 2 115 93 87 76 105 128 113 55 49 69 172 74 13 19 81 84 100 132 155 70 110 146 6 66 118 160 123 37 139 7 104 36 147 159 130 80 124 107 71 120 40 39 > 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 > 0 > 1 > 0 > 1 > 5 > 0434F29000000001 > 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 $$$$