40622242 -OEChem-04192405283D 42 46 0 0 0 0 0 0 0999 V2000 7.0282 -1.2363 -0.9656 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 2.5062 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -2.1952 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 1.4531 0.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.1164 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -1.6195 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.4276 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 0.9953 0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 0.2514 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -1.1342 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.6108 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 -0.7377 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -0.1572 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 0.7187 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.0009 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -1.5229 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 1.5994 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -1.3342 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.3568 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4176 -0.3880 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 1.0273 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -0.0898 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 1.8482 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -1.2317 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 2.9803 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -2.0843 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 3.3429 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5129 -2.6472 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 1.7927 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -3.0752 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -2.2536 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3194 -0.4174 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6255 -0.8575 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 1.5129 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 1.6375 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.2994 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 1.2882 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9799 -0.6217 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 3.4709 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9557 -2.2660 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 4.1298 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -3.3498 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 40622242 > 0.8 > 1 28 13 14 31 20 21 11 7 12 9 33 32 8 23 16 5 15 6 27 2 4 18 17 10 25 26 19 30 22 3 24 29 > 38 1 -0.37 10 0.31 11 0.36 12 0.36 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.09 19 0.54 2 -0.28 20 0.23 21 0.25 22 0.65 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.01 29 0.15 3 -0.28 30 0.15 31 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 -0.49 8 -0.7 9 0.31 > 5.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 8 20 21 22 rings 5 2 17 23 25 27 rings 5 3 18 24 26 28 rings 6 5 6 9 10 11 12 rings 6 9 10 13 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 026BD8A200000001 > 64.1083 > 55.872 > 10 15 18115031809789533601 10050765 1 18337671884637833946 100830 39 18411420566409036048 10165383 225 18269276769102974113 10319926 262 18340754992925316274 10411042 1 18193277627816472987 10669705 176 18409445856520618190 10670039 82 18408317791781524320 10835480 77 18201996639113458448 11007060 377 18334581273906247194 11101153 10 18190745417339365661 11315181 36 17895195540519855874 11497681 19 17774435105253867183 11524674 6 15841556318047293998 12082328 90 18410854357060207910 12166972 35 18339927116694618448 12236239 1 18187082846013351690 12403259 415 18060411448081668896 12788726 201 18334564760216079275 13073987 5 18407757028404651098 13140716 1 18266734680664672595 13540713 5 18117259377735526843 13631057 29 18411696621637802227 13782708 43 18131069372370871070 14856354 85 18262809578545916767 15183329 4 17967529069844243290 15439362 3 17838058096455139309 1577012 14 18187644670648489714 15778101 99 18339927017551466513 16087824 20 18337106771555822589 17844677 252 18340773731683317024 17980427 23 17895203202757207101 18608769 82 18413110571572681081 18681886 176 18339918307795387032 19427546 20 18335136484571161277 21033648 144 18266172838649238221 21033648 29 18059560417412850976 21130935 74 18409726236961761106 21236236 1 18411699885485555209 21267235 1 18339365265635444946 21279426 13 18271249314226413886 21709351 56 18411133636828894076 21792961 116 17917431991103345234 21927370 108 17895486920656275209 23081809 10 17822008693002004538 23559900 14 18131625678347366136 24771293 8 18040438824391847548 249057 25 17676494981664263830 2747138 104 18263648535892633907 283562 15 18408880746879661523 34797466 226 17631463418387976396 350125 39 18412545448782838121 4073 2 18334299747026314938 5104073 3 18338790135196873578 563151 97 18260821558543714335 5969126 39 18342449392395159191 6327066 14 18190736424221303365 9831232 110 18129391411128585118 9996256 80 18342176687230197402 > 542.54 20.78 3.11 0.85 38.93 1.19 -0.08 0.46 -2.35 -7.38 -0.15 -0.38 0.03 0.85 > 1212.224 > 291.8 > 2 5 10 $$$$