3163692 -OEChem-04262407423D 40 42 0 0 0 0 0 0 0999 V2000 -0.2435 -0.6984 -2.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 3.0667 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -0.3113 -1.7428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -0.4725 0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 1.6992 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -0.7086 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -0.5589 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -0.2015 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -0.2970 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 0.4021 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -1.9937 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.5218 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -2.1683 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -0.0134 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 0.0808 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 0.2276 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.2012 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.0577 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -0.0137 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 -3.5427 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 0.2809 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 2.9092 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 4.0944 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -2.8596 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -0.2624 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 0.0551 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 1.0309 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 -0.2707 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -1.1821 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.0563 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 1.7707 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -4.2234 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -3.5463 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 -3.9328 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8838 -0.6874 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 0.8626 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.8319 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 4.1098 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 5.0202 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 4.0308 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 3163692 > 0.6 > 1 12 13 3 8 11 7 10 5 4 9 2 6 > 31 1 -0.57 10 0.12 11 -0.15 12 0.63 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 22 0.57 23 0.06 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.37 4 -0.63 5 -0.55 6 0.09 7 0.36 8 0.12 9 0.18 > 3 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 7 8 9 12 rings 6 6 10 11 13 16 18 rings 6 8 9 14 15 17 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0030462C00000001 > 74.2423 > 40.628 > 10319926 262 18341037524917902674 10366900 7 18271230694831139651 10411042 1 18121782987663060363 11552529 35 18261663822814886298 11595378 159 18187364294402828032 11725454 13 17773861022201167503 12107183 9 17756979013890315994 12236239 1 17603587464874697011 12403259 415 17775290435041996892 12403814 3 17917989524791750583 12596602 18 17967812799415046784 12788726 201 18116733960994525883 12892183 10 18410565198345007754 12930653 34 18411700946021328126 13009979 54 17895205449067644399 13140716 1 18266465480783212513 13583140 156 18059282206727491706 13965767 371 17247245397046299349 14178342 30 18334298625950140662 14289901 80 18335425660018233562 14739800 52 18191592063458842052 14787075 74 17682406088865771980 15961568 22 18193833975946666368 17844677 252 18410299125289591752 18219364 16 16988838384712679722 18915476 22 16916511320047218607 200 152 16515675680265769882 20600515 1 18127430027758898403 20645477 70 14634868673868120322 21033648 144 15410313551888267272 21033648 29 17560788919234617704 21033650 10 18191049849458935920 21065201 7 18341336613149402618 21304303 282 18047163308288599853 21650355 55 18337391651491747163 21792961 116 17775012263570207686 22182313 1 17560530516801102492 22956985 138 17326332628603055427 2297311 6 18339651125937197682 23366157 5 17467640729681755493 23402539 116 18341327881491407111 23557571 272 18272378546363233237 23559900 14 18269849626965276502 469060 322 18265074516959349769 633830 44 14261354699898571234 7808743 9 18337675192026383168 81228 2 18198085645892613299 90316 7 18410577310052276433 9849439 229 17833552289014794097 > 446.65 10.52 3.29 1.43 11.87 3.28 -0.58 -1.87 2.73 -7.04 0.4 1.22 -0.34 0.22 > 974.065 > 242.1 > 2 5 10 $$$$