68854294 -OEChem-04162413553D 60 62 0 0 0 0 0 0 0999 V2000 1.1575 -2.8153 -1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 1.3273 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.6027 2.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 5.4389 -0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 0.9643 -0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -0.8625 -1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -2.9704 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 -2.0230 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.4121 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 -2.0856 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -3.3561 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 -0.7050 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -0.3845 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -1.1331 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -2.7193 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -2.1436 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.4612 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 2.1040 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -0.6113 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -0.0262 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 1.1488 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1175 -3.2417 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -1.4136 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 3.2362 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 2.0925 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 -2.7302 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 4.3568 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 3.2131 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 4.3453 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 2.1116 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 5.3588 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 -1.5791 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -1.3693 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -4.0462 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -3.8719 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 -2.7348 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -2.5400 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -4.3677 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -2.7319 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6845 -0.7916 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 -0.0713 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -3.7135 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -2.0783 -2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 0.4182 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 1.3082 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 1.9953 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 0.2732 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -4.2753 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 3.2914 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 1.2260 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -1.0129 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -3.3629 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 5.2352 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 3.1376 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 1.8724 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.9406 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 3.1662 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 6.3146 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 4.5810 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 5.2368 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 20 2 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 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 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 22 2 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 68854294 > 1.2 > 1 18 67 42 107 40 24 124 148 56 87 57 120 5 77 73 52 30 9 13 83 28 34 69 135 59 131 119 138 139 92 16 90 114 43 2 89 81 95 100 109 51 26 113 127 85 35 134 125 49 111 33 137 50 146 97 64 108 14 23 105 70 22 91 128 142 143 47 11 121 82 99 151 130 21 140 104 36 116 63 78 150 60 75 126 41 74 122 144 17 25 102 147 98 80 154 149 152 145 55 10 48 129 110 68 6 66 4 86 115 54 58 141 38 112 27 3 46 39 79 65 15 106 101 53 94 19 84 153 45 62 12 7 8 72 88 37 123 29 118 71 133 61 31 96 20 76 132 93 32 103 136 117 44 > 35 1 -0.56 11 0.28 12 0.06 13 0.41 15 0.42 16 0.48 17 0.31 18 0.1 19 -0.15 2 -0.43 20 0.66 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.28 31 0.28 4 -0.36 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 > 12 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 13 cation 3 6 7 16 cation 4 8 9 10 12 hydrophobe 6 14 17 19 22 23 26 rings 6 18 24 25 27 28 29 rings 6 6 7 13 14 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041AA21600000001 > 106.6308 > 45.843 > 10049733 135 17606707943330146361 12422481 6 18340501035682686763 12596602 18 17313112955927200462 12788726 201 17829061914150130507 14363568 33 18122359118538368308 14705955 166 18188500055950773522 14950920 106 17822557332051283546 15351339 4 16181003746145408880 16067689 391 15833126041187400190 16067690 210 18189036630477680146 16120349 306 17117202244087203217 20398071 114 17692809290389446620 21049683 118 17246963922369678051 21591340 35 16535393956915780734 23398203 216 17551535248902758400 325973 47 18341039715224953996 376196 1 17331113897797612599 437795 96 18341313532274520928 469060 322 18199736106623860863 50080093 196 17256787419114234770 508706 21 18123193398908741174 581034 39 17119992783472251216 59444896 2 8812960261404027103 6679774 75 16312776464536206399 9981440 41 17906729198874582527 > 599.55 10.45 7.8 2.28 12.89 10.44 0.65 -6.76 5.72 0.13 -1.67 -0.42 -1.55 5.4 > 1262.336 > 336.5 > 2 5 10 $$$$