71110956 -OEChem-04262403593D 55 58 0 1 0 0 0 0 0999 V2000 2.5042 1.0552 -2.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 0.9419 -3.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.6453 -2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -0.9696 -2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -0.9641 2.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -2.2343 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -3.4318 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 1.2579 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -3.4854 0.3567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 1.4500 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9483 1.8784 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2365 1.4431 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 0.6066 -1.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7198 0.9957 1.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2654 2.0619 0.8932 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0526 0.8832 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 0.8426 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -0.8834 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 0.8151 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -0.4966 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -0.0283 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 -1.4083 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 -0.1502 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 3.2105 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 0.6605 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 0.8514 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 2.6742 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -1.2448 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -2.8667 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -0.4351 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 -1.3844 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 2.5018 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.8551 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 2.1394 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 0.4526 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 1.5040 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 2.3448 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 2.9990 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 4.1448 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.3857 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.4601 -2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 1.4043 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 1.2744 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -0.2365 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 1.1831 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 2.9652 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 3.3307 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 2.8967 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -1.0711 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -0.8065 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6515 -0.5434 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5445 -2.2326 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -2.9790 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -4.4896 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -2.8947 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 49 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 29 2 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 30 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 71110956 > 0.8 > 1 8 4 5 3 2 6 7 > 37 1 -0.68 11 0.14 13 0.48 14 0.33 15 0.14 16 -0.12 17 0.49 18 -0.06 19 -0.14 2 -0.57 20 0.49 21 0.05 22 0.03 23 0.03 25 -0.15 26 0.27 27 0.27 28 0.08 29 0.62 3 -0.53 30 -0.15 31 -0.15 4 -0.53 41 0.4 42 0.15 49 0.45 5 -0.57 50 0.45 51 0.15 52 0.15 53 0.37 54 0.37 55 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.8 > 2.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 6 10 11 12 13 16 17 rings 6 10 13 14 18 20 22 rings 6 11 15 16 19 21 23 rings 6 19 23 25 28 30 31 rings > 31 > 4 > 1 > 0 > 0 > 0 > 1 > 420 > 043D112C00000001 > 100.4902 > 71.211 > 10498660 4 9366758777466916475 1100329 8 17689990558992971128 11421498 54 18045535051183837005 11578080 2 18115866304449640764 11595378 159 18202569492638400241 11640471 11 11671207537259116573 12156800 1 14933303750212572367 12363563 72 16008748009101151533 12422481 6 17700105757400739674 12553582 1 18339375166241606085 12596599 1 16878241783219904841 12633257 1 17773884099482669611 12788726 201 17185327976033702822 12892183 10 18410860932291270833 12930653 34 18411695461258258032 12969540 37 18190183378108824250 13140716 1 17981325913047310009 13224815 77 18408326579416409529 13544653 18 17821719550759882993 13583140 156 18200861912083523433 13782708 43 16734093545982448234 14223421 5 18202009780916344317 14341114 328 18200879594284123681 14787075 74 18056193819887403076 14840074 17 17750517450072784028 14863182 85 18188786031846916586 14955137 171 18269261388882356216 17349148 13 17749115529460326752 17809404 112 16443613641205670979 17974551 9 17553470393213569395 1813 80 17458636592390562797 18335252 114 9870653936012666843 18981168 100 14045443566559509132 20775530 9 17826235081954842315 21421861 104 18340217323054394841 21731516 1 16878798071214546669 21756936 100 17774145946801897888 23557571 272 16950548961574908325 23559900 14 18192440666484278189 238 59 10882557610351842434 3052486 1 18049175654458058110 3797600 57 17632577179772663824 392239 28 18269832180480656642 463206 1 18045503273285342523 469060 322 16447531368965916296 495365 180 14907628805558369149 6287921 2 18337676317101969362 7097593 13 18270400482053109721 > 586.92 9.08 3.25 2.19 3.03 1.5 -0.89 0.34 5.14 -1.29 0.43 0.03 0.03 -0.64 > 1297.266 > 309.5 > 2 5 10 $$$$