68752938 -OEChem-04252410563D 76 80 0 1 0 0 0 0 0999 V2000 -4.2472 0.4278 1.4945 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 0.2597 -4.2279 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 1.8939 3.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 1.7983 -2.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 -1.0737 0.7884 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3808 1.9307 1.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 1.9134 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -2.2349 0.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8232 -3.4558 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 -0.7359 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -3.1707 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 -1.9205 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 -2.0022 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 0.1003 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 0.9811 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -3.2424 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.2343 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 1.7832 2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 1.4435 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 1.5115 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.8242 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 0.7478 3.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 0.8133 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 2.8537 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.4381 2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 1.4334 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 0.3992 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 2.1621 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 -0.4861 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 2.8382 -2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 0.8433 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 -1.5697 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 2.1957 -3.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 0.2007 -3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 0.8769 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -2.8187 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1430 -1.3480 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 -3.8461 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9010 -2.3753 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 -3.6245 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -2.4916 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -3.7180 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 -4.3514 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 0.0885 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 -0.4057 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 -3.0403 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 -4.0261 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 -2.1289 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7615 -1.6635 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7658 -1.7017 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.1884 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -0.2188 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 0.6744 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 1.3102 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 0.4014 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -4.0117 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -2.9864 -3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -3.6693 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 2.8310 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 2.8524 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.7555 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 2.4055 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 0.4386 4.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 3.6572 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 3.3516 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -0.0983 3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -0.4767 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 3.8657 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 0.2787 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 2.7215 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -0.8254 -3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 -3.0067 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6077 -0.3801 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 -4.8186 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9412 -2.2028 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9134 -4.4243 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 35 1 0 0 0 0 3 18 2 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 61 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 62 1 0 0 0 0 22 25 2 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 3 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 31 34 2 0 0 0 0 31 69 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > 68752938 > 1.4 > 2 19 116 39 46 115 23 71 117 33 7 28 118 1 138 93 22 47 66 38 114 106 132 60 40 95 65 63 121 109 92 6 134 21 123 8 129 90 34 75 94 86 130 54 42 35 51 97 26 96 10 80 68 25 120 84 16 43 67 125 53 48 85 110 133 24 45 77 20 4 128 111 11 5 136 137 44 57 87 83 82 3 107 58 30 41 100 124 91 31 131 98 101 52 88 69 104 105 27 17 32 76 73 99 119 61 55 79 102 29 62 64 50 103 78 37 36 112 14 122 13 59 9 108 127 56 12 72 49 74 18 70 15 89 135 126 113 81 > 48 1 -0.2 10 0.27 14 0.27 17 0.3 18 0.54 19 0.09 2 -0.19 20 0.12 21 -0.15 22 -0.15 23 0.1 24 0.44 25 -0.15 26 0.62 27 0.12 28 -0.14 29 -0.18 3 -0.57 30 -0.15 31 -0.15 32 0.03 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.81 6 -0.73 61 0.37 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.27 > 11.6 > 10 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 7 20 23 26 27 rings 6 19 20 21 22 23 25 rings 6 28 30 31 33 34 35 rings 6 32 36 37 38 39 40 rings 6 5 8 9 10 11 12 rings > 40 > 0 > 1 > 0 > 1 > 0 > 1 > 2 > 0419162A00000002 > 103.4389 > 50.764 > 10908659 184 15913610579533127242 11607047 141 18261679298415659529 12422481 6 15410618012997319228 12655387 17 17487084209997696281 13165054 342 17481418709436281420 13383668 1 17202472477248385543 13383668 40 18201717350290282263 13751561 76 17273997880623011519 13782708 43 18335415717453741250 13947930 73 18200858648108909678 14017579 151 16878205504073949410 14068700 675 18113618971491094093 14295343 760 18333732442134070351 14556957 393 15574979625234750455 14739800 52 10879176634293609923 15160629 35 12175354561113807015 15484559 13 15081889724834390280 15950262 2 9618140687766009314 16989378 47 16950555632175940343 17492 54 14707200007441320257 19315092 285 18411989039985273028 19319366 153 17343485993897807032 3411729 13 14404083447068007841 392239 28 16917061183472730925 437795 139 18409738356472980495 4461854 278 16343702149735855350 45266715 3 16009880604698570140 6700243 42 18115290216317620521 9831354 38 16371298847124753222 > 793.08 19.56 4.52 4.16 0.75 3.48 -0.81 29.12 2.46 0.45 -1.21 -3.06 -3.43 1.98 > 1688.569 > 444.2 > 2 5 10 $$$$