54683759 -OEChem-04192417233D 39 42 0 0 0 0 0 0 0999 V2000 -0.2397 2.0694 0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -2.5702 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.3185 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -1.2030 -0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.1770 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 0.9634 -1.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 0.1057 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -2.3043 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -2.1266 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -0.8097 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 0.3238 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 1.1823 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -1.4558 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 1.6232 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 0.9393 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -0.2993 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 2.4744 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 2.6932 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.5459 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 0.1857 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -0.6109 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.6096 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 0.9389 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 0.1773 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -2.3678 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -3.2485 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -2.1345 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -2.9586 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 -0.8524 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -0.6379 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 1.8057 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 3.3369 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 3.6989 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 1.8206 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.7727 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 -1.2442 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 -1.2201 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 1.5698 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 0.1940 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 34 1 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 8 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 20 1 0 0 0 0 6 23 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 54683759 > 0.6 > 1 5 2 6 3 4 > 32 1 -0.53 10 0.14 11 -0.14 12 0.03 13 0.62 14 -0.15 15 0.05 16 0.03 17 -0.15 18 -0.15 19 0.62 2 -0.57 20 0.43 21 -0.15 22 -0.15 23 0.16 24 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.45 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.55 6 -0.62 7 0.12 8 0.3 > 3.6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 7 12 13 15 16 rings 6 4 7 8 9 10 11 rings 6 6 20 21 22 23 24 rings 6 7 11 12 14 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0342686F00000001 > 73.0494 > 45.745 > 10411042 1 18124036720370459678 10693767 8 17988649532778616982 10967382 1 18341339989431209416 11471102 20 18412829096896663544 11497681 19 18198619034003653919 11595378 159 15213287600403392789 12011746 2 18411429401752252438 12236239 1 17275108327653597811 12403259 415 18113618984813644133 12616971 3 17847059982782016085 12730499 353 18335424586181444483 12788726 201 17060068021147218825 12838862 33 18341883131196285384 13140716 1 18125722538004047978 13402501 40 18260828206804708349 13533116 47 18202566185244803960 14573314 32 18259704493215340061 14863182 85 16128377034861920518 15081414 286 18336270119224266397 15183329 4 18341051835353241449 15196674 1 18339361967374777187 15238133 3 14851597761478474653 15475509 35 13613972050268998708 15961568 22 17313387880361607788 17349148 13 17060626594075232195 17844677 252 18411423878192493309 200 152 17989489597867828697 20028762 73 18060138691810143014 20612939 158 18413672409182397937 20645477 70 18343308063167361190 21033648 29 17821728347253766745 21033650 10 16516249505224325133 21120745 212 16382800477375338339 21267235 1 18270972254365424014 21279426 13 18336544898346605493 21285901 2 18187927235929877948 21521239 73 18272641381625030335 21792961 116 18115605755545158054 221357 26 18411131408094366669 22289505 5 18410008814953457452 23557571 272 17530965770085041173 23559900 14 18410575106665501304 25147074 1 17845669061586326065 29717793 49 17632301146414132373 3004659 81 18260830376190135666 335352 9 18412267255487942630 34934 24 18271523225765462688 4072396 5 18338785780875196184 4073 2 18114468958857691499 42630746 31 18343020004105817506 484989 97 18337122245088704394 495365 180 18201150066092633816 5104073 3 18260551113142604395 5281201 14 18335702728353262837 5283173 99 18260828138269880213 59682541 52 18271229544417863949 59755656 215 18408887339068489156 7471813 234 17632291250946847080 8272917 22 18343025492831487422 > 461.36 13.6 2.55 0.94 17.07 0.18 0.01 0.98 3.2 -3.83 -0.05 0.82 0.02 1.2 > 1026.688 > 242.2 > 2 5 10 $$$$