53383152 -OEChem-04232410223D 56 59 0 1 0 0 0 0 0999 V2000 0.3469 0.6745 -2.7637 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -0.7369 1.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 1.4747 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 2.5227 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.7140 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 -1.6048 0.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -0.9793 0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.5792 -0.4843 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1501 0.8176 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -1.9705 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 -0.9820 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -0.9550 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -2.0463 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 0.3817 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4712 -0.5306 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -2.0725 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 0.1749 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 0.5905 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -3.1067 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 1.3728 -2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 1.5520 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -3.3025 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 1.3178 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -4.3259 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 2.6625 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 2.8418 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -4.4249 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3011 0.9925 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 3.3970 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 1.4090 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 2.7565 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 3.3926 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -1.2172 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 -1.3250 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 -0.0855 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 -2.9325 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -2.3414 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0304 -1.3948 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -0.1829 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 -1.7555 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 0.2665 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8876 1.4657 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -3.1040 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 1.1797 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -3.3893 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 -5.1988 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 3.0944 -3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 3.4146 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -5.3722 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9893 1.7953 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8952 0.1464 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 1.3527 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 4.4013 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 0.6091 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 3.2077 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 4.4068 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 40 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 28 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 30 2 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 53383152 > 1 > 2 54 46 88 225 175 149 226 104 170 84 95 130 182 80 114 217 50 97 181 52 71 125 102 61 190 223 44 160 79 85 199 147 90 220 58 208 214 73 126 57 204 107 106 18 230 132 62 166 14 109 176 153 187 112 200 119 76 42 128 20 169 218 121 222 172 72 99 224 92 157 48 219 28 210 93 186 201 123 38 75 178 94 159 51 41 4 3 116 105 142 39 211 122 1 78 111 25 156 141 180 89 12 140 150 68 8 134 137 209 11 113 165 163 43 192 227 198 5 148 135 221 86 29 173 56 205 120 197 63 191 167 133 143 216 212 74 139 154 183 124 21 98 6 117 115 55 10 174 7 127 81 87 158 131 108 196 103 168 31 138 16 151 162 30 189 188 202 23 110 164 17 19 66 215 206 129 69 195 179 65 33 49 83 32 24 229 213 177 91 136 64 37 228 26 27 15 34 13 144 161 101 193 9 145 155 45 100 40 60 184 207 53 70 171 77 47 82 203 96 194 22 67 36 185 118 146 35 152 59 > 40 1 -0.19 10 0.12 11 0.57 13 0.3 14 0.63 16 0.18 17 0.53 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.28 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.63 8 0.5 9 -0.14 > 9 > 10 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 4 23 30 31 32 rings 6 10 16 19 22 24 27 rings 6 5 7 10 14 16 17 rings 6 9 20 21 25 26 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FF000000002 > 75.9505 > 50.796 > 10165383 225 18341058509996345332 10906281 52 17823150071322323633 11227688 84 17408809817306748022 11297750 10 18045505213850670814 11578080 2 18267038175406031144 12293681 4 17331400870416935178 12422481 6 18114461279171394185 12623949 98 18199199408085357935 13149001 5 17831012434291308950 13636023 51 18411420609300732787 13757389 114 17690860264168887364 140371 6 18187941611559956829 14415360 78 17769915076833536881 14790565 3 18053664968913315616 14840074 17 17972879439037242484 15238133 3 16225769597728893921 15324884 4 18120405234451899786 15420108 30 18270395138945534002 15775530 1 18263353694782291326 15840311 113 18270132193633852881 17913733 40 18273206517326265848 17980427 23 17897444119556429917 18365409 1 17625821939721230375 19319366 153 17917702530951240160 1979834 28 18263940971641304995 20600515 1 17168428289109400107 21033648 29 18128237082348036856 21639891 77 17686340867425487826 22182313 1 18114460072533120887 229495 10 18201710722216825695 23559900 14 18188791477934247087 25223398 141 17098907023963463173 3380486 145 18190169269288696671 3493558 16 18200043841352405617 350125 39 18411141338111158046 5171179 24 18267024942806944971 552612 73 18336836277517900580 563151 74 18202842154009982081 621550 34 18410292505885060930 7399639 24 18409444808543394338 9981440 41 17980438448455860712 > 618.72 11.4 5.24 1.94 14.32 2.8 -0.7 -4.71 6.92 -5.85 -1.6 0.74 -1.04 4.27 > 1346.01 > 334.6 > 2 5 10 $$$$