68765211 -OEChem-04262416493D 41 43 0 0 0 0 0 0 0999 V2000 -5.7586 1.6095 0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -0.5266 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 0.3836 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 0.0757 -1.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.8218 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 -0.5936 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 0.1084 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -0.9752 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 0.4229 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -0.7300 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 0.5047 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 -0.5126 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 0.5468 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -0.7326 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.6193 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.6916 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 1.6602 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -0.6419 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 0.6631 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 -0.1177 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 0.5549 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2321 -1.8054 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.1656 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -1.6228 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -1.5089 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 1.2449 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 -1.4824 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -1.0937 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 0.2352 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7730 -0.1133 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -1.6845 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 2.5273 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.6146 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 2.6044 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -1.1551 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7245 1.1669 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 -0.1809 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 0.9703 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3114 -1.6266 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9825 -2.2128 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9919 -2.5604 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 7 19 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 68765211 > 0.8 > 1 136 32 46 163 128 9 168 57 114 160 117 51 150 108 87 89 131 2 4 165 72 21 166 77 144 115 30 111 118 102 127 104 88 38 26 29 83 167 71 132 135 15 58 3 101 103 134 50 99 34 119 10 27 98 55 66 33 41 80 161 153 5 67 54 162 22 155 24 142 20 86 59 60 64 157 16 149 152 90 40 79 159 143 23 36 14 45 107 18 130 25 158 70 94 47 126 123 43 6 122 105 65 63 124 19 133 75 100 164 69 97 146 73 138 112 125 56 7 78 156 169 145 106 81 129 61 95 91 49 96 151 35 17 137 154 148 62 113 44 140 68 13 147 74 85 82 121 92 110 141 120 28 8 11 109 139 39 76 12 37 42 53 31 116 48 93 84 52 > 30 1 -0.57 10 0.06 11 0.09 13 0.42 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.18 19 -0.11 2 0.33 20 -0.15 21 -0.15 25 0.15 26 0.4 3 -0.87 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.55 6 0.05 7 0.14 8 -0.3 9 0.1 > 6 > 8 1 1 acceptor 1 22 hydrophobe 1 3 cation 1 3 donor 3 2 4 7 cation 5 2 4 6 7 8 rings 6 2 7 18 19 20 21 rings 6 9 11 14 15 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0419461B00000001 > 54.6159 > 40.711 > 10162869 55 17603583079871090230 10299344 5 18334576841230952155 10591671 39 18273501164761931717 10595046 47 18261110729605473264 106641 1 17989483056337335242 10968037 39 18410857659795028093 11315181 36 17894917347784155545 11524674 6 15769773572531559759 11724838 91 18261111881231578558 11796584 16 7925620121245296144 12236239 1 18186802452461083696 12516196 113 17703791418211538072 12730499 353 16558753391118037942 12916748 109 17560802105042607424 13073987 5 17274828991132900059 13288520 33 18343584054251413597 13533116 47 17676483905202148186 13914758 101 16081080446791871461 14123256 10 18411419518457575591 14251764 18 18260831505518575687 14251764 46 18040434399493642539 14429380 56 17313103102701998588 14933364 13 14333410047236210291 15183329 4 10809340023125104607 15419008 47 17060334111282375161 18006028 8 18343864437910844153 18335252 98 17988928868186061951 20157964 124 17095525093726404930 20165401 70 18115297870535574298 21130935 74 18130228142564247331 21150785 3 17894910750519294407 21267235 1 18272091634854438735 21315763 28 18335420157959294924 221357 26 14764346012356806482 22224240 67 18413105074036063250 22896161 15 18413388748162142739 2297311 6 17561087990407704481 23035841 295 11024105443118904645 23081809 10 18260831462558450849 23559900 14 18202557410384103225 28498 318 11530473424732265704 3009799 131 14851604388644381343 3411729 13 11459298799368567966 34797466 226 17489593385505528044 3545911 37 17418093204938670782 3633792 109 16660635220736907131 4073 2 16154001234993602216 4325135 7 18334858324802846391 5283156 175 18260546710194756059 542803 24 18260831484296927284 59682541 35 18059570334133576106 5969126 39 17458054955303644837 > 431.94 23.62 1.39 0.94 8.36 0.23 0.02 -4.72 0.91 2.1 -0.11 -1.41 -0.02 -1.46 > 928.411 > 239.2 > 2 5 10 $$$$