5281078 -OEChem-04192408263D 62 64 0 0 0 0 0 0 0999 V2000 5.7263 -1.0195 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 2.4109 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -2.8459 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 2.2695 -1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 0.5250 2.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 1.1937 2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -2.6552 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.2410 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -1.9115 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 -1.0987 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -1.9758 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -1.1341 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 -0.3396 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 2.4652 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 1.3946 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 1.7620 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 2.6485 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -2.1073 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 2.1040 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 1.2115 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 0.8176 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 2.9216 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -0.5793 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 1.7241 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 -3.0336 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 -1.7100 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 3.4093 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -3.7998 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -3.0455 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 -1.7853 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 3.4245 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -1.9394 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 -2.9392 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -2.0869 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -0.5496 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -1.4526 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -2.9739 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -0.1331 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -1.6642 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -0.2843 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 0.6877 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -2.6741 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.1185 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 1.4296 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.8889 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 4.0111 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 2.4778 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -0.6576 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -3.6587 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -2.8623 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 3.3692 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 2.9944 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 4.4588 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -4.7705 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -4.0040 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -2.4628 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 -2.1724 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -0.8270 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 0.4967 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 3.6679 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 4.2782 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 3.2281 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 59 1 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 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 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 5281078 > 1.2 > 1 34 108 12 31 206 62 29 161 142 38 150 109 96 153 16 105 50 169 143 168 57 45 145 144 61 113 190 129 102 160 53 54 103 179 14 39 13 97 94 11 40 121 74 63 115 25 122 198 171 15 90 155 205 9 52 77 193 3 164 110 65 83 177 60 167 120 28 197 181 119 98 43 200 68 148 30 4 27 44 85 5 189 131 152 186 70 125 111 196 106 99 114 116 187 18 151 55 48 112 87 165 92 173 71 88 117 91 176 180 185 46 127 19 7 146 134 141 22 184 204 67 178 75 137 123 183 72 49 8 64 147 175 140 86 166 192 130 182 132 170 159 20 73 79 80 191 51 124 76 78 156 158 41 23 172 95 157 84 66 135 194 126 35 107 162 154 202 32 104 163 17 10 133 2 199 89 203 82 100 6 69 128 207 136 56 59 47 33 101 174 21 81 188 42 139 37 24 138 58 149 118 36 26 93 201 195 > 33 1 -0.56 10 0.27 11 0.27 12 0.28 13 0.28 14 -0.14 15 -0.14 16 0.09 17 -0.14 18 0.28 19 0.08 2 -0.43 20 0.08 21 0.28 22 0.42 23 -0.29 24 0.63 25 0.14 26 -0.28 27 0.14 28 0.06 29 0.66 3 -0.43 30 0.14 31 0.28 4 -0.36 48 0.15 5 -0.53 59 0.45 6 -0.57 7 -0.57 8 -0.81 9 0.27 > 11.6 > 10 1 1 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 cation 5 2 14 16 22 24 rings 6 1 8 9 10 12 13 rings 6 14 15 16 17 19 20 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0050953600000001 > 70.7194 > 50.838 > 10032420 55 18040150704045344042 10290309 65 18267310819814463094 11112241 14 16700016510181568160 11135609 187 17978218367039446909 11421498 54 17821726143798920730 11513181 2 17558275594319840374 12422481 6 18054485149380504648 13402501 40 18342176635574512811 13615921 28 17131835369405091873 14790565 3 17400077470400149333 17492 54 18264479590642015239 18336668 15 18270126828269919538 19319366 153 16662889112105292321 19930381 70 16896516486654117533 20775530 9 18341331209616385514 20905425 154 17912936272429973575 469060 322 18189074069433708242 508706 21 18339347634995077015 57527358 35 15866626085113682865 > 591.9 8.54 5.3 2.19 8.05 0.25 0.5 -5.55 -0.72 -3.55 -2.44 -0.01 1.07 2.05 > 1241.373 > 336.7 > 2 5 10 $$$$