67853013 -OEChem-04242409143D 69 72 0 1 0 0 0 0 0999 V2000 3.8798 1.6040 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -1.9433 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -3.7750 -2.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 3.7611 0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -0.1751 -1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 -2.7415 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -1.4003 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -2.9021 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5628 0.3577 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 1.4823 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -4.2076 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 1.6051 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.5719 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 -0.0656 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.9364 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 2.2224 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 2.6033 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -4.4081 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 0.2893 -0.5025 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6051 0.3810 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 0.6841 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 1.8108 1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 2.3374 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 1.2654 -2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 -0.5527 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 1.8447 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 1.0586 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 3.3697 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 0.8122 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 3.1234 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 1.3486 -3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 -1.9200 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 0.0377 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -2.6971 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.7392 3.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -2.1066 3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -3.5516 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 -2.8379 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.3075 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -1.3086 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -2.0665 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -5.0715 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -4.1974 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 0.3178 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 -0.9413 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 3.1019 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -4.5398 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -5.3042 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -3.5546 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 -0.1457 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 -0.6256 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 0.7945 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5895 0.3823 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 2.3774 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 0.8638 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 2.2785 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 0.2434 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 4.3712 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -0.2007 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.9307 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.9825 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 1.7786 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 1.9815 -4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 0.3571 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -2.3915 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 1.0966 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -3.7617 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -0.2805 4.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -2.7116 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 61 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 67853013 > 1.2 > 1 139 6 59 30 114 57 72 74 20 103 95 185 28 156 41 151 140 158 33 149 66 83 101 192 124 48 175 60 147 88 129 78 104 176 102 70 112 165 107 117 191 42 23 186 119 161 160 162 40 49 171 45 87 126 100 47 91 197 116 61 118 27 29 150 141 19 181 85 173 163 168 155 92 79 110 154 120 172 113 46 121 50 99 67 127 77 106 166 31 187 36 96 81 145 130 93 58 152 68 131 26 94 167 133 37 136 105 75 21 15 157 97 25 53 63 8 144 109 142 111 2 65 148 73 76 52 69 17 182 39 16 174 18 153 179 125 54 122 43 108 180 35 34 123 38 135 51 3 138 12 134 5 159 196 56 188 13 7 177 71 132 9 115 178 82 84 183 195 193 80 55 98 89 189 143 32 14 86 64 184 194 137 90 62 128 24 10 170 190 164 11 146 4 22 44 169 > 44 1 -0.36 12 -0.09 13 -0.3 14 -0.15 15 0.66 16 -0.15 17 0.57 19 0.42 2 -0.65 21 -0.15 22 -0.15 23 0.09 25 -0.14 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 0.05 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.5 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.26 8 0.06 9 -0.15 > 12 > 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 cation 3 2 3 15 anion 5 5 9 10 12 13 rings 6 23 26 27 28 29 30 rings 6 25 32 33 34 35 36 rings 6 9 10 14 16 21 22 rings > 36 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 040B5AD500000001 > 92.4896 > 61.047 > 10462674 125 12818751609425320028 10622 236 17824530873665288232 10928967 22 18261666004721394424 12422481 6 18128530470977671017 12788726 201 18410852196465122534 13726171 33 18197234731051190908 13782708 43 16588025684852551641 14395042 24 18271511101500762159 14705955 166 16845007893097957776 14840074 17 18409456855932135637 15001296 14 18339072808448425033 15250474 111 18337942502026254462 15264996 19 17824281494795057803 15297060 5 17988380199452346814 15320294 125 18189881042386123354 15328829 1 18040994017565077652 15361156 5 17845948423476440252 15406563 185 17989210373680957714 15537594 2 18333735723431094700 15685185 35 17389409287813352604 15968369 153 17915731184191844327 16728300 4 17753030723184801435 19303781 99 17605820431721247842 19319366 153 17967256390697051418 20764821 26 18188758556820182034 21033648 29 16988832908998850310 21133410 171 16833975629558857638 21703447 108 17625527270403714041 21814621 53 15267061428499642023 229767 44 18270103631167475603 23516275 137 17978546102871123754 23522609 53 17973475167950166492 23559900 14 17203613683633167568 3383291 50 18059571460169856055 34797466 226 15213308529500061485 3680242 22 18338232665674501291 3882209 13 16909426325127669631 4073 2 18125723628383259968 463206 1 18334569170535231050 5912855 24 17906465664107772017 6823239 73 17917714626217234540 > 712.4 15.46 5.26 2.57 3.77 4.01 0.03 -3.28 -0.84 -2.35 -0.01 4.61 1.18 -5.81 > 1529.387 > 392.5 > 2 5 10 $$$$