60184259 -OEChem-04252402173D 64 68 0 1 0 0 0 0 0999 V2000 -5.9433 -2.0232 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -0.6072 1.9617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 4.9873 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 1.3582 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -3.0613 -0.9145 N 0 0 2 0 0 0 0 0 0 0 0 0 1.8453 -1.4855 0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 0.1909 -0.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 -0.5180 -0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 0.8060 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -1.3393 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -2.8257 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -0.3967 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -1.1129 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -1.1061 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -2.2876 -0.7227 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4726 -0.8646 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -1.8291 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -1.8459 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 1.0293 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 1.3604 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -2.8297 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -4.4874 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 2.0829 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -0.8552 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 2.6768 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 3.4041 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 3.6943 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 0.1190 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 0.9417 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 0.0699 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 5.9824 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 1.4377 -2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 -0.6656 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -3.5171 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -3.0762 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -0.0395 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -1.4255 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -1.3991 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -0.0404 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 -2.2839 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -2.9166 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -1.6040 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -1.5956 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -2.9321 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 0.1280 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -2.7984 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -3.8556 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 -4.6509 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 -4.9999 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -4.9717 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 1.8877 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 2.8983 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 4.1570 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 -2.3754 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -0.4332 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 6.9491 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 6.0346 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 5.8460 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 1.6652 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 2.3519 -2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.6854 -3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -0.0856 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 -0.8563 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -1.6454 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 54 1 0 0 0 0 2 24 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 55 1 0 0 0 0 9 30 2 0 0 0 0 10 11 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 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 60184259 > 1 > 17 61 7 66 26 46 25 58 21 52 15 47 70 22 71 12 48 40 56 50 30 65 43 64 51 38 5 18 27 44 53 67 9 49 4 62 73 19 45 3 23 41 76 60 57 16 11 36 55 24 6 59 1 69 10 29 54 72 8 31 2 75 35 14 42 13 37 68 39 63 74 28 20 34 32 33 > 36 1 -0.68 10 0.18 11 0.27 12 -0.18 15 0.45 16 -0.33 17 0.3 18 0.3 2 -0.57 20 -0.15 21 0.28 22 0.27 23 -0.15 24 0.69 25 -0.15 26 -0.15 27 0.08 28 0.06 29 -0.04 3 -0.36 30 0.11 31 0.28 32 0.18 33 0.18 4 -0.02 45 0.27 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.4 55 0.37 6 -0.66 7 0.03 8 -0.49 9 -0.41 > 6.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 28 29 30 rings 5 7 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039656C300000011 > 91.1573 > 71.224 > 10290309 65 18199752449359439775 10411042 1 18123745624545719175 10439779 11 18338791214078144264 10670039 82 18410291419917828604 10906281 52 18268145350326029973 10937287 8 18052258384504341089 11049842 53 17982717585415099538 11059845 2 17978482280031255698 11477941 20 18127967714408678172 11513181 2 18127130779590397855 12107183 9 17902781973858696842 12107698 1 18337952419527623740 12236239 1 17894905261087561438 12788726 201 18335699472610011387 13617811 41 18341048639734550199 13726171 33 18270967830027091401 13782708 43 17346313877432311254 13911987 19 18265311960258200933 14068700 675 18263925612653865845 14251764 75 17909275680394222665 14294032 229 18341063929601560169 14556957 393 18336820987497202509 14739800 52 18338217324837050792 14747281 78 16556793962449997769 14790565 3 17907863894763696953 14856354 85 18267867361782232463 15163728 17 18198629821684172997 15198563 99 18270673281654799687 15289351 153 18190461757548718836 15684970 41 17758953010529501995 15876981 60 18263644124649815830 15968369 153 18200021992547698040 16087824 20 18411979149619641007 16992828 155 17823129030320558364 20511986 3 17967801726736429500 21033650 10 18264794133025670366 21796203 349 17974597950538285051 23516275 100 17836076046553736416 249057 25 18113330908720106506 255183 451 17624126509934171591 2838139 119 18270389504570511696 3552219 110 17967821582929206591 397830 11 10953753244094483134 44249763 50 17631431506537925608 44802255 64 17917716851142092006 46194498 28 17631738313379830936 508706 21 18129644379399412728 5219985 13 18125437510488529229 550186 7 18201719522525740103 563151 74 15792853287903168521 6034566 193 18053673482013919505 6058803 2 18117260485183254026 6201320 215 18342452643791306560 6608658 132 18334020518633810196 6673363 416 18121792879209970820 6700243 42 17842024305326389766 7808743 9 18339075969597070097 9849439 229 17978794506726521437 9981440 41 18335988562452955227 > 630.74 15.07 5.96 1.5 28.12 7.35 -0.16 3.49 -1.65 -12.78 -0.16 2.55 -0.26 -2.45 > 1368.714 > 345.3 > 2 5 10 $$$$