45269893 -OEChem-04192416043D 36 37 0 0 0 0 0 0 0999 V2000 -4.3777 0.9970 -0.1134 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 1.0540 -1.7066 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -0.1804 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -0.6092 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.2709 0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 1.6228 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 0.0305 -0.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -1.9550 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -1.3100 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -1.3591 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -0.6198 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -3.1622 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -1.9702 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -3.7735 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -3.1776 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 0.8967 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 2.2552 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 1.5060 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 1.3718 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 2.5904 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 2.4561 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 3.0656 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -0.5817 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -2.0793 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -3.6367 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -1.5270 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 0.0471 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -4.7138 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -3.6549 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 3.0181 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 1.8285 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 2.7015 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.9175 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 3.0646 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 2.8272 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 3.9102 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 45269893 > 1 > 2 72 160 178 107 106 184 228 11 112 104 126 207 138 150 143 63 171 36 198 47 181 53 153 154 119 206 140 157 85 88 204 114 187 69 174 60 142 55 212 132 59 220 116 71 18 223 93 213 197 44 173 155 62 41 166 172 226 109 74 194 31 151 70 77 191 30 23 124 13 221 17 43 169 34 149 186 122 21 92 144 97 111 141 134 48 216 117 196 1 168 26 145 14 225 190 29 35 176 211 159 158 130 12 205 19 28 39 148 115 56 50 127 199 105 73 227 118 113 64 42 27 32 129 125 79 163 80 164 52 185 24 58 54 224 219 218 96 37 83 177 103 108 82 120 7 131 5 75 203 133 20 45 78 161 95 165 38 66 175 15 170 99 215 217 123 86 6 57 222 3 146 195 214 76 8 33 100 202 162 94 179 87 101 40 46 89 51 10 110 201 200 189 49 22 156 61 65 81 102 188 152 135 192 208 84 182 128 183 9 4 121 210 167 139 91 16 180 25 147 193 98 68 137 90 209 67 136 > 31 1 1.33 10 0.08 11 0.75 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.11 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.42 28 0.15 29 0.15 3 -0.17 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.65 6 -0.65 7 -0.79 8 -0.14 9 0.2 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 16 18 19 20 21 22 rings 6 8 10 12 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02B2C38500000002 > 49.695 > 35.54 > 10006869 2 18195519514387274699 10165383 225 18261125096397757316 10498660 4 18341888641122530445 1100329 8 18410851045556481130 11578080 2 12983255806367085086 11582403 64 16770102757333350480 12730499 353 18410018749703163745 12788726 201 17471845278630154690 13004483 165 17400347954354505250 13134695 92 17977649932064063935 13140716 1 18335413590870319138 13294875 104 18271794753276169224 13464514 151 18342744061057585870 13533116 47 18337390432105890469 13583140 156 18262519166221908071 13878862 14 18046605847383004429 13965767 371 18042664234982070572 146900 427 18271258170591286403 14955137 171 18267866069149887730 15848702 68 18267294344524669541 17868525 174 17830164710984717853 17980427 23 17771307990540793206 18785283 64 18259703376186278290 19049666 15 17837501018011765574 19784866 9 18335702719852771314 20510252 161 17473258159894032890 20671657 1 18340761551229671679 21279426 13 18341906216486882524 21524375 3 18342180024050443663 22113638 7 16971679114340434057 22393880 68 18343864437525774773 23419403 2 17616493334792594400 23558518 356 17980194506739232046 23559900 14 17749960942976553399 238 59 18343024384861832889 23845131 108 18334573598926893443 345986 75 16742259446247196251 469060 322 17970617718334374831 474 4 18410283701513541979 495365 180 18261946367517872703 5252454 2 18410015455120583869 57124632 79 18338220618391501881 57527295 17 18128826420627419478 5895379 119 17058095389559644473 5939293 188 18054789485898477183 6442390 28 18264216983430586731 7226269 152 18201161057262435096 7471813 234 17984121683348433343 7808743 9 17901958757097335660 81228 2 17257659344135017138 84936 182 18413384336935363257 90316 7 16896236716774272282 9981440 41 18265038314184087403 > 420.87 7.93 4.62 1.27 10.68 2.3 -0.07 -7.18 -0.87 -3.75 1.75 -0.31 -0.26 -0.1 > 880.479 > 240 > 2 5 10 $$$$