54676415 -OEChem-04252403463D 49 51 0 0 0 0 0 0 0999 V2000 -0.3120 -1.5165 0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 2.7260 0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 2.1473 1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -0.9415 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 0.8188 0.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.0348 -0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -0.6077 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 1.5936 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -1.3580 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.4969 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 0.6759 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 1.5861 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -0.6681 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -1.2814 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -2.7641 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 1.3710 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 2.1940 -2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -2.6749 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -3.4168 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 1.5833 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 0.7735 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -0.4521 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 1.2595 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -1.1917 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.5198 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -0.7058 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -2.2019 -2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 1.2273 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 2.6328 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 2.1684 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 0.5813 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -0.7616 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -3.3791 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 1.5874 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 3.2068 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 2.2551 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -3.1771 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -4.5017 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 1.6146 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 2.6218 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 0.3757 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -0.9856 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 2.2118 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 -2.1504 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 0.8979 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 -1.2809 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -3.0043 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -2.1566 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -2.4366 -3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 54676415 > 0.8 > 1 68 126 144 64 172 124 79 137 154 108 75 188 62 183 180 30 99 173 91 53 127 182 55 189 61 162 132 2 96 139 177 31 160 158 155 174 72 122 42 186 5 167 119 39 26 37 152 85 153 128 45 194 101 82 110 18 66 103 179 10 56 78 50 184 129 84 145 107 33 58 48 93 51 12 142 60 151 11 136 135 89 69 8 161 102 59 49 166 35 112 165 114 190 120 70 125 88 95 147 34 131 22 90 81 133 105 15 28 149 67 113 169 171 121 57 54 196 86 46 63 98 40 16 191 157 4 52 25 104 76 130 118 134 148 36 92 71 87 140 175 24 83 168 187 7 19 138 13 109 111 123 178 106 193 44 195 21 47 80 97 14 116 94 27 74 3 159 17 185 117 156 9 38 41 77 43 115 32 192 65 23 176 29 170 141 181 73 100 20 163 143 150 146 164 6 > 35 1 -0.53 10 0.62 11 0.03 13 0.05 14 -0.15 15 -0.15 16 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.44 21 -0.14 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.57 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.48 6 -0.73 7 0.12 8 0.3 9 0.03 > 7 > 9 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 21 22 23 24 25 26 rings 6 5 7 9 10 11 13 rings 6 7 9 14 15 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03424BBF00000001 > 80.9954 > 45.696 > 10090160 65 18186799205755964776 10928967 22 18272365378062199431 12107183 9 17910402693192856857 12166972 35 17678188101054939598 12422481 6 17130421285793652254 12616971 3 18341891866141504411 12633257 1 17917990564743717439 12730499 353 18335148630512002848 12788726 201 17846232007207889369 13009979 54 17842561747790422664 13103583 49 17632579327805022435 13782708 43 16951123942438874034 14790565 3 17903370543038798008 14863182 85 18413103949471770558 15064981 113 13335000712916465355 15238133 3 16773238379875282713 15250474 111 18201707483959710663 15510800 12 17097512032003979123 15537594 2 18271528684326089191 15799311 1 18337688484859954291 16110190 28 18271249331332494947 16994733 274 15337974534597664992 17349148 13 18260824861167213528 17844677 252 18188777136864106021 20645477 70 18186524285099795256 21033648 144 17243015919327213700 221490 88 18335699382272857362 22149856 69 18336563667701621905 22393880 68 17677605359321921243 22950370 63 18343021082037198409 235170 7 17168134624931185639 23522609 53 18197808598437322121 23559900 14 18265602187339179600 23598288 3 17845082983413584173 314194 84 18412259549567546571 34797466 226 16226339187005688893 3737641 26 18410014303673767813 44880168 125 16558759992408945229 46194498 28 17748830700694205708 484989 97 18189073004867550146 5104073 3 18340763732851720761 633830 44 17749104444402910745 > 522.21 13.37 3.33 1.52 8.66 1.4 -0.88 1.98 -0.52 -4.23 -0.28 1.46 -0.08 -2.56 > 1123.884 > 286 > 2 5 10 $$$$