60160213 -OEChem-04232404233D 81 84 0 1 0 0 0 0 0999 V2000 -4.3905 -1.9347 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -3.2736 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 2.0279 -1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -1.8880 1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.3580 -3.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 4.1814 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 0.6360 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7738 -1.3864 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 1.1336 -0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -0.5109 -1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -0.5683 0.3142 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -1.1157 -0.9038 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6451 -0.8186 -2.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -1.7141 -1.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4558 0.1438 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -0.0466 -2.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6674 -0.7172 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9672 -1.0840 2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 0.2858 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.1325 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -2.1139 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 -0.9071 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -3.0472 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 2.2866 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -1.7106 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 0.1772 3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -2.0965 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -0.2904 -2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 3.4000 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -1.2881 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.0477 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -1.7131 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 0.4973 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -4.3110 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 3.8218 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 4.9339 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 5.1123 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -0.5131 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3646 0.7789 2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 2.0941 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -0.2090 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -1.7247 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -1.0044 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.3933 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 -0.2699 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 1.2054 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 -1.9096 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.9998 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 -3.2232 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -3.0688 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -3.9061 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 2.6819 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 1.9818 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -2.6163 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 -1.0159 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -2.0049 3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 0.7392 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 0.8507 3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -0.0943 4.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 -1.6967 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -3.0421 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3921 -2.3335 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.6538 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -2.1795 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0742 -0.7411 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 0.8851 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -2.2369 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 -2.4048 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 0.8479 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 1.3300 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -5.1782 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -4.5980 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -3.9813 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 3.3891 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 5.5307 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 5.8177 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -0.0496 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 0.7655 3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 2.1301 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 2.9315 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8783 2.2362 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 34 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 28 2 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 38 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 29 35 2 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 37 2 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > 60160213 > 1.2 > 7 9 17 55 68 66 57 37 76 104 46 51 91 56 93 90 70 99 94 77 85 20 87 26 28 25 52 19 95 29 63 32 101 45 74 75 61 73 6 64 79 44 10 88 49 48 27 86 18 80 89 12 58 84 30 34 83 100 42 81 67 96 78 23 92 8 71 53 50 11 39 5 97 41 14 16 38 69 36 65 40 82 98 21 47 60 103 72 13 22 102 3 54 59 1 62 35 24 31 33 15 2 4 43 > 37 1 -0.56 10 -0.66 11 -0.66 12 0.2 14 0.28 15 -0.03 16 0.06 17 0.42 19 -0.29 2 -0.43 20 0.57 21 0.66 22 0.06 24 0.48 28 0.57 29 -0.04 3 -0.57 30 0.3 31 0.3 32 0.3 33 0.3 34 0.28 35 -0.15 36 -0.15 37 -0.01 38 0.78 39 0.28 4 -0.57 46 0.15 5 -0.57 6 -0.28 7 -0.43 74 0.15 75 0.15 76 0.15 8 -0.57 9 -0.47 > 13.4 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 18 25 26 27 hydrophobe 5 6 29 35 36 37 rings 6 1 12 14 15 17 19 rings 6 10 11 30 31 32 33 rings 6 9 12 13 15 16 20 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F8D500000007 > 100.9183 > 55.847 > 10074138 170 18042977480174884373 10290309 65 18059582321878143734 10369192 42 16128374939112798406 10930396 42 18341606049158423849 11399510 152 18338227186076778786 11578080 2 15913061901656148119 12422481 6 17985858997920397529 12788726 201 18120969241383286597 13540713 4 17912106965868892935 14705955 166 18343013394114616040 15131766 46 15123504775013716336 15950262 2 14762971562661246875 16114785 44 18342729681433186911 18603816 31 14345797128255637385 21033648 29 18058738974525964029 21223535 225 13973959914335543754 376196 1 17403180296988164301 3886686 26 17611194758246916147 392239 28 18340481274870810934 4258327 124 12679461967614750153 484985 159 16443062768816031519 5080951 261 18114733859344889773 5718773 13 15502370154286424874 6086070 43 18263930011903429031 9896288 288 18263093123348256171 9981440 41 18124319294768399893 > 761.28 17.89 5.24 2.95 48.93 6.62 0.69 1.99 17.73 -9.12 -0.34 -0.07 -0.74 1.73 > 1607.877 > 424.1 > 2 5 10 $$$$