69341414 -OEChem-03282420233D 56 57 0 0 0 0 0 0 0999 V2000 2.8615 -0.5169 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 1.4401 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -2.2301 -1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8022 0.1878 -0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -0.4087 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -3.7117 -0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 3.9990 -0.5208 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 0.9492 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5884 1.5701 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0306 0.0641 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 2.4582 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 -0.5823 1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 0.4969 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -0.4409 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -1.4573 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -1.4260 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.5034 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 0.5129 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.4816 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -2.4942 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 0.6019 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -4.7906 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -3.9764 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 1.1975 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 1.1341 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 2.3253 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 2.2619 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 2.8577 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 1.7648 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 2.1655 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 0.7798 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9114 0.6667 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3690 -0.7300 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -0.6078 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 1.8829 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 2.9368 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2115 3.2465 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 -1.2878 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1197 0.1743 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -1.1374 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -1.1357 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -2.1707 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 1.3035 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 1.2254 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -5.6783 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -4.5131 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 -5.0067 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -4.1879 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 -3.1544 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -4.8589 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 0.7948 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 0.6743 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.7786 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 2.6674 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 4.4301 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 4.3841 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > 69341414 > 1 > 1 110 94 56 99 191 170 83 146 42 155 133 171 180 85 152 176 128 25 78 144 130 41 75 188 189 114 65 82 96 89 51 149 174 135 72 108 119 64 77 100 109 7 16 81 58 154 27 182 166 150 184 187 70 48 163 148 46 181 38 98 159 124 141 116 34 186 106 196 140 32 195 118 120 169 192 57 142 151 21 113 8 164 145 54 147 112 193 17 132 125 161 97 111 138 31 122 93 19 103 53 157 86 22 139 137 69 156 84 102 71 37 172 123 73 52 67 63 127 80 90 121 160 158 50 20 143 179 129 35 61 12 6 91 39 175 101 162 168 59 173 177 60 44 92 15 24 165 87 28 10 88 136 23 153 55 66 178 104 167 107 43 36 190 76 5 13 68 79 45 185 134 62 47 29 49 4 183 117 26 95 33 2 126 105 131 9 115 11 74 194 30 3 40 14 18 > 35 1 -0.17 13 0.69 14 0.12 15 0.09 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.08 22 0.3 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 -0.57 34 0.37 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.55 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 6 -0.66 7 -0.9 8 0.3 > 10 > 11 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 cation 1 7 donor 6 14 15 16 17 18 19 rings 6 21 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042210E600000001 > 92.3466 > 55.873 > 10 15 17968377952565742193 10369192 42 18262237840719909373 10411042 1 17764872399224353014 10554248 39 18057592171899288229 10673678 19 18336550511673948637 10721379 63 18129676183843262038 10835480 77 18335132048065616789 11796584 16 12319741353983432949 12293681 160 17846225517944789344 12730499 353 18341058466482176723 12788726 201 17615961549750387202 13150687 139 17846788433907581452 13540713 5 17559404543705807913 13955234 65 18339365162751740170 14294032 229 18125162890131838918 14461889 52 18261117413308134171 15183329 4 13326589444842759409 15439362 3 18411138065794257260 17844677 252 18265619784706394789 17980427 23 17532372169515353918 19319366 153 18273209798486464542 20554085 129 17774139302360546746 21049683 271 18192724349987159822 22149856 69 18265359295140223497 23081809 10 17632007543541664249 23522609 53 17560257842634829689 23559900 14 18191025599794508107 249999 5 18411419479903590546 2838139 119 18261381308308793468 32027 91 18046344129113637931 3411729 13 18410853252557605186 3472631 163 18268713994852789164 34797466 226 18261671481522205941 4058900 60 18410302423465766176 4073 2 18409172130403855627 4340502 62 18333734615377174387 5104073 3 18127699232256456523 5109719 28 18336558217351472185 5219985 13 18337950224768024980 77188 2 17834675998825562134 > 538.69 16.59 4.79 1.54 26.48 4.62 -0.12 -15.96 0.48 -9.15 -1.56 0.98 -0.12 2.23 > 1121.32 > 307.1 > 2 5 10 $$$$