67439353 -OEChem-04192412033D 43 45 0 0 0 0 0 0 0999 V2000 -1.7906 1.2698 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 2.9456 0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 -0.9930 -0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -0.3028 -1.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -1.0644 -0.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8512 2.2503 0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 -1.9638 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -3.3691 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 0.2783 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 0.6229 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 0.8842 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 -1.7242 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.0947 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -0.4034 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 0.6192 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 0.7544 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 0.2245 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 0.3597 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -3.9937 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 2.0071 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.1257 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 1.0142 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 1.2029 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 0.2592 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 -0.8470 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -3.9839 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -3.3840 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 -2.5326 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -0.2495 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 0.7139 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 0.9604 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.0006 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 0.2627 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -4.0302 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -5.0162 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -3.4194 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -1.0277 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 1.7725 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 2.0869 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 1.5492 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 3.2081 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 0.3865 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 -1.6119 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 20 2 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 5 25 2 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 67439353 > 0.8 > 13 55 47 177 144 137 103 41 172 27 106 72 53 93 145 95 21 167 119 143 42 61 69 148 135 101 92 118 5 83 154 132 59 136 185 184 138 181 187 51 31 122 77 164 141 35 131 163 149 64 34 153 127 58 52 90 176 179 120 57 86 133 150 171 183 151 4 158 140 19 82 99 189 62 142 87 128 79 109 49 166 70 173 156 165 108 45 175 73 115 38 178 174 147 9 7 54 67 188 22 134 116 112 186 11 104 56 36 162 12 2 157 48 129 155 152 88 46 33 66 161 68 159 75 89 29 81 84 50 146 85 80 113 111 126 110 114 3 40 182 100 30 65 98 169 97 71 170 43 14 24 78 130 91 180 107 10 60 39 23 105 125 25 26 20 18 44 121 1 37 17 168 117 6 94 102 16 139 8 28 74 76 96 15 123 124 63 32 160 > 37 1 -0.17 10 0.09 11 0.08 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.54 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 0.16 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 37 0.4 38 0.15 39 0.15 4 -0.6 40 0.37 41 0.37 42 0.15 43 0.15 5 -0.62 6 -0.8 7 0.17 8 0.14 9 0.39 > 6 > 11 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 6 donor 6 11 13 15 16 17 18 rings 6 3 7 9 10 12 14 rings 6 5 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 04050AF90000000D > 92.584 > 55.881 > 10 15 17846208991279580560 10319926 262 18341893013245841216 10835480 77 18059852848819777168 11045977 3 18201999936983112096 11315181 36 18260829323585797917 11524674 6 17775281655849834902 12236239 1 17822015319324392820 12523318 42 18341614862162523379 12616971 3 17313107466642011068 13403585 85 18344144795531763977 13583140 156 17846493772806017992 13668630 136 13912606022775504824 13862211 1 16298103185990995576 14341114 176 18343586244125903280 14659021 117 18055900241846463247 14840074 17 17168139023178260626 14844126 61 18339923848092884291 15021287 119 17240489104098675877 15131766 46 16011311099844564207 15183329 4 8718559315520442860 15326921 28 17900523602218079901 15348495 7 18343016727251739736 15484559 13 14357547385604337302 15537594 2 17385439891316024834 16120349 306 18261108526525114923 17349148 13 16515404062824221836 17780758 139 18335136539804531087 17844677 252 18341335573704169600 18222031 100 17095520704407037316 19141452 34 18333453131657099966 20554085 129 18057307406866774497 20681677 155 18410011022577047795 21033648 29 17489292101601312184 220451 1 18040997324420941786 22122407 14 16415202290692497312 23402539 116 16805599261685495604 23516275 100 10158821652766483242 23522609 53 17678483929775625732 23559900 14 18343015597316748632 23569943 247 17169536412505574850 312425 54 18408598154957895690 3383291 50 18261117434762527835 351380 3 17022618680853755362 3633792 109 18188193344135848951 397830 11 18129939096197821912 4015057 19 17916851534752832497 4073 2 18410293636316301274 4144715 1 18340773731936667920 4340502 62 18342740681034543822 484985 159 16878236367545687707 5104073 3 18339369685257065224 5283173 99 18342739594054617680 5364581 5 18127681854360490376 559249 180 18186238429256598199 58260988 114 16371585803186337187 7226269 152 18060140895254472633 9953998 17 18409441501866930552 > 482.83 16.45 3.01 1.18 21.7 2.49 0.34 -1.2 -5.25 -6.28 -0.82 0.95 -0.09 0.25 > 1048.341 > 260 > 2 5 10 $$$$