3574065 -OEChem-06191302433D 42 44 0 1 0 0 0 0 0999 V2000 2.3709 -2.5474 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1099 0.9784 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 0.3502 1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -0.2720 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -1.8416 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 1.1554 -0.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -0.4208 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.1461 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 1.4113 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 0.4803 0.4082 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9327 -0.5914 1.0342 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1095 -1.6571 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.3323 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 0.6138 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 0.6128 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 0.8028 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 0.9231 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 0.1568 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 1.8247 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -1.1015 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 0.7266 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 -1.8215 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 0.0064 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2471 -1.2675 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 1.1975 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -0.4960 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -2.7515 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.9267 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0285 -0.9863 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 1.2581 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -0.3678 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.3696 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 2.0828 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 0.1284 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 2.3573 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8468 2.5786 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 1.2424 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 -1.5421 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 1.7182 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -2.8135 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 0.4377 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1102 -1.8281 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 3574065 > 0.8 > 1 181 104 10 190 122 109 195 25 81 36 79 152 27 164 153 182 87 129 158 85 5 197 186 108 116 173 155 199 121 47 191 38 184 15 77 98 120 162 156 174 19 198 90 41 161 114 6 7 202 178 168 4 200 97 73 100 34 13 113 70 147 32 133 165 9 118 188 66 99 91 23 154 146 150 105 179 63 171 12 49 46 176 170 84 160 80 149 48 128 14 144 139 65 127 96 8 54 92 119 115 185 117 135 166 140 131 169 62 112 17 58 189 45 75 59 30 177 93 94 157 82 51 18 61 130 126 201 183 37 95 132 101 33 16 142 35 72 21 39 163 69 136 28 64 138 103 102 88 106 137 86 20 143 111 83 141 110 148 187 53 125 55 71 193 172 3 192 2 40 60 89 167 175 107 42 180 52 76 24 203 67 134 145 68 56 22 50 43 26 44 159 29 11 74 151 78 124 196 194 31 123 204 57 > 35 1 -0.57 10 0.6 11 0.6 12 0.69 13 0.36 14 0.69 15 0.57 16 -0.05 17 -0.17 18 0.03 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.37 28 0.37 29 0.37 3 -0.57 32 0.37 33 0.4 34 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.73 7 -0.73 8 -0.41 9 -0.52 > 6.8 > 12 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 4 5 10 11 12 rings 5 6 7 10 11 14 rings 6 18 20 21 22 23 24 rings > 24 > 0 > 2 > 0 > 1 > 0 > 1 > 12 > 0036893100000001 > 67.5715 > 63.021 > 10447042 23 18408035200007912831 10595046 47 18409168775037274096 10613725 11 8358257042430233637 11315181 36 18411140251780045713 11719270 70 18409161100136782162 11724838 91 18335420180188362516 12516196 113 18342172272014366745 12596602 18 17417812807724711659 12730499 353 15626508276916067972 13167372 99 9583522022746433770 14251732 16 18410855485998354872 1454969 45 18335424586376519652 15142383 8 8286206033083663450 15183329 4 16153418446749867657 15301273 46 15267066926337557169 15348495 7 11671767304594201669 15537594 2 17774994687546285263 17857418 61 18410573977210369579 20028762 73 18265045843552907810 21150785 3 17967812769149874125 21344244 181 16845305929980193302 21623969 137 18342736304236334439 22224240 67 18334010614876776072 2303208 19 15841279172376361797 23081809 10 18411140194985394793 23559900 14 18336818806329535801 2838139 119 10809341166093119379 3004659 81 17968090945702471177 3009799 131 15646771193156408901 328311 84 14979963562309960836 4015057 19 17895485825087096233 4325135 7 18186519912670061516 5104073 3 16844741807083766323 59682541 35 18130212836043895530 59755656 520 12247673873173532333 > 446.41 22.24 1.85 1.16 4.55 0.78 0.12 3.89 -4.32 0.55 0.26 0.45 -0.29 -1.31 > 951.156 > 248 > 2 5 10 $$$$