22429904 -OEChem-04192419523D 79 83 0 0 0 0 0 0 0999 V2000 -5.1367 2.3095 0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 1.7587 -2.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 4.0912 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 2.9272 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 0.7627 -1.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 1.1637 -0.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 3.2935 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 1.8058 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 4.1544 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 2.2178 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.3531 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 3.7014 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 3.7334 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 1.7910 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.9351 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 3.2076 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 2.3646 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 1.3668 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5119 0.1555 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 0.1140 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 2.5820 2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -1.2527 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 0.5872 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -5.1506 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3301 -1.0124 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -3.7928 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 1.7996 3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 0.8021 2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -1.5577 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -2.2178 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -2.8277 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -3.4877 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 -5.4731 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -6.2558 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -5.3757 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3315 -0.8151 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 -2.2950 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -1.9004 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -3.3803 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -3.1830 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 3.4283 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.1820 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 1.6125 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 4.1033 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 5.2057 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 2.0804 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 1.3928 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.3014 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 4.3048 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 3.9066 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 4.7807 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 3.6925 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 0.3856 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0012 -0.1612 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 0.9097 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 0.2663 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 0.2058 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 3.3572 3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -0.1725 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 1.9698 4.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 0.1955 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8234 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5017 -2.0101 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -3.0112 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -4.2217 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -4.7292 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -5.4765 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -6.4593 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -6.2808 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 -6.0833 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -7.2516 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -5.2423 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -4.6891 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -6.3939 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 0.1778 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -2.4614 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 -1.7470 3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -4.3788 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8585 -4.0279 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 53 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 41 1 0 0 0 0 8 11 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 27 1 0 0 0 0 21 58 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 2 0 0 0 0 25 37 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > 22429904 > 1.2 > 1 105 51 115 14 183 81 127 91 172 94 167 141 95 103 132 187 41 176 190 57 198 66 101 80 196 125 120 30 96 130 79 194 24 138 186 102 177 52 53 12 122 173 157 134 72 73 128 18 168 178 107 77 185 19 129 182 21 20 15 78 98 175 104 123 166 110 55 36 188 42 137 152 170 144 49 88 46 45 142 200 113 191 22 11 121 193 108 100 39 164 33 136 146 180 112 69 174 171 63 181 38 156 27 124 62 56 82 135 111 159 203 76 154 61 140 161 184 9 71 160 32 99 189 192 44 59 83 68 4 26 48 119 169 155 85 202 163 165 153 37 197 16 65 35 151 54 117 90 25 31 64 109 2 43 143 131 179 148 7 17 158 139 13 87 149 74 150 84 106 92 195 28 86 162 67 40 147 70 58 6 50 3 97 93 116 114 23 199 10 60 126 89 75 29 201 145 133 118 34 204 5 47 8 > 46 1 -0.57 10 0.06 13 0.3 14 0.57 15 0.69 16 0.54 17 0.09 18 0.12 19 0.44 2 -0.57 20 0.44 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.42 40 -0.15 5 -0.73 53 0.37 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 4 24 33 34 35 hydrophobe 6 17 18 21 23 27 28 rings 6 22 26 29 30 31 32 rings 6 25 36 37 38 39 40 rings 6 4 6 15 16 17 18 rings 6 7 8 9 10 11 12 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 015640D000000001 > 109.4245 > 50.772 > 10169797 241 18042696180985858857 10794284 68 17541373979678888936 10838868 229 18336278851894313499 11285246 1 17466524307987416579 117089 54 18265906756703629335 12758862 65 17845655841982788270 13553639 21 17970639708298723771 14400156 147 17981344295924530214 15320291 9 18192991513863788479 15320467 1 18337117855927663735 15399243 27 18262232197148518547 15444296 8 16299204857422917532 15911013 46 18125157139054708521 15968369 26 18261663809908853381 16708801 149 17690279730456500923 17909252 39 18338802212671029691 19301676 85 18118684315272869695 19611394 137 17980191985995031202 20501277 246 18343017826478804025 22223350 30 18123190095662477441 3044373 233 18339372868239002459 404807 78 18334021609866479218 437795 96 18191311679176984251 4408954 87 17985250010033565726 4435113 14 17678479639150178419 4461854 278 18194687201052862392 4616759 239 16180138443501064610 50009960 94 18115284718685641986 50080093 196 17838891882799135839 50150288 127 10334861615613395339 50742298 180 17898567841894352899 6700243 42 17168143400166524477 86090 222 18341898519304023338 > 790.63 16.24 9.12 2.31 30.37 11.54 1.63 7.14 7.19 -5.3 -0.62 -1.97 -0.98 5.63 > 1704.748 > 430.7 > 2 5 10 $$$$