67601628 -OEChem-03282407543D 43 45 0 0 0 0 0 0 0999 V2000 -0.5261 0.2937 2.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 0.5851 -2.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -2.0471 1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 0.6129 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 0.2658 0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 -2.4130 -0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 0.5473 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.8352 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 0.6483 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 0.3313 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -0.2520 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 0.3597 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 0.5191 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 0.2297 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 2.1352 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 0.0425 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 -0.0392 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 2.3481 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.6265 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 1.2609 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 -1.2441 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0876 1.1517 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 -1.4217 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 0.9743 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -0.3124 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -3.7846 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 0.5978 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 0.7410 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 0.1375 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 0.2839 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 2.9942 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -0.8748 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 3.3604 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 1.4267 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 -2.1184 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 2.1607 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -2.0138 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 -2.4234 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9124 1.8378 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7446 -0.4505 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -4.4357 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 -3.9773 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -3.9677 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 6 37 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 67601628 > 0.8 > 1 8 5 11 7 10 9 6 2 3 4 > 40 1 -0.57 10 0.12 11 0.09 12 0.62 13 0.62 14 -0.18 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.3 27 0.15 28 0.37 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.54 40 0.15 5 -0.54 6 -0.73 7 0.12 8 0.03 9 -0.18 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 16 21 22 23 24 25 rings 6 4 5 7 10 12 13 rings 6 8 11 15 17 18 20 rings > 26 > 0 > 0 > 2 > 0 > 0 > 1 > 18 > 040784DC00000001 > 80.0475 > 45.677 > 10670039 82 14635427118300770790 10906281 52 17096101293279661108 11089746 13 11095889263351824317 11796584 16 17775568658480583975 12107183 9 17623862227372968737 12236239 1 17775286088224142700 12516196 113 17167860889781116781 12730499 353 18187083970920334440 12788726 201 17060347287993910963 13009979 54 17201362850498152538 13533116 47 18273216361270183315 1361 2 18260551155723199806 13782708 43 17604421891337268082 14022347 108 16200431398962998376 14251758 9 15195287547153244157 14341114 176 18411702097605170413 14933364 13 18410014351483027249 15183329 4 18272088284458272833 15537594 2 17632854235170296911 15799311 1 18342468070817909343 16752209 62 16415480424316578056 17349148 13 15841834456303425969 17844677 252 18187082811179340365 1813 80 17022903437190723247 20465049 17 18201166503291204558 20645477 70 18409166589431507906 21033648 29 12823011985228569203 21133410 230 13878882536130209346 21304303 94 17917162645557715798 21315759 148 18260275148746246499 21792938 703 16733563705373067171 220451 1 18060420235785157655 23516275 137 18127998380481537299 23536379 177 18411982472853897657 23559900 14 18341608256471089417 23569914 2 17618164764599491061 23569943 247 17387401346692281691 239999 70 18335700516582508618 24771293 8 17022904600584217245 3004659 81 18272931605196707194 3472631 163 15357988910171556836 4072396 5 16200147652154225397 4073 2 18187088407537311355 4340502 62 18411981394790524798 46194498 28 18260829268246887988 53794403 172 15937550336351769012 70251023 43 18193562160440516434 8272917 22 18342176648627804284 9841814 1 16271915034940850498 > 502.52 15.58 2.42 1.59 16.61 2.42 0.03 -0.79 0.08 -3.96 -0.29 0.13 -0.12 0.02 > 1093.871 > 270.9 > 2 5 10 $$$$