69221227 -OEChem-04252407443D 46 50 0 0 0 0 0 0 0999 V2000 5.0372 1.0838 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 1.1963 -0.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -0.1483 -0.8259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 0.4281 2.6059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -2.2423 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 0.4750 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 1.6017 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 0.4656 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -0.5647 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 0.6234 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 0.5977 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.9642 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 2.9845 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.2908 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 2.1095 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 0.8029 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 3.8542 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 0.7542 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 3.4128 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 0.2799 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 0.9574 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 0.9328 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -2.9279 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -3.5508 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 -4.2630 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -4.5890 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -3.8639 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 1.2636 -2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 3.3325 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 0.1648 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 1.7172 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 0.8265 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 4.9122 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 0.7380 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 4.1464 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 0.1467 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 1.0913 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -2.6815 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -5.0482 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -5.6269 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -4.4184 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -2.9469 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -4.4614 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 1.3678 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 2.1870 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 0.3859 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 5 12 1 0 0 0 0 5 24 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 23 2 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 69221227 > 0.8 > 1 17 10 16 9 15 18 3 12 7 8 11 4 5 6 13 14 2 > 39 1 -0.36 11 0.31 12 0.36 13 -0.11 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.6 20 0.16 21 -0.15 22 0.08 23 -0.15 24 0.17 25 -0.15 26 -0.15 27 0.14 28 0.28 29 0.15 3 -0.71 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.05 7 -0.2 8 0.05 9 0.23 > 3 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 3 6 7 9 rings 6 10 11 16 18 21 22 rings 6 2 7 13 15 17 19 rings 6 4 8 10 11 14 20 rings 6 5 12 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04203B6B00000001 > 92.9963 > 45.816 > 10165383 225 18199210450234934889 107951 10 18341623585362168327 11049842 53 18194671584572938194 11370993 70 18340478963851046302 11578080 2 13499507284468282173 11640471 11 17822284656718711320 12160290 23 18057871614886878027 12539773 59 17677910095641288061 12553582 1 17904473357348855179 12788726 201 18116149063568474130 13009979 54 17754137029482748362 133893 2 17692532213485796137 13617811 41 18336818767458351293 14022347 108 17833255803021388867 14713325 29 18189357777650689091 15439362 3 17975979761021858196 15463212 79 18261679267780870924 15475509 8 18054513771154146319 15664445 248 17040626769602625003 16752209 62 18193256697617854767 16988056 13 16749291883626460444 1813 80 17691690403811121043 18785283 64 17760096120601699257 20600515 1 17694200571888305387 20642791 178 18050005497784251115 21756936 100 17314249876662212716 22907989 373 18191011494852590999 23366157 5 17687176501057873497 23419403 2 17129586996927822618 23557571 272 18056186110516383872 23559900 14 17618487793689751781 266924 78 17692847824308551224 27425 322 17458357329095137204 340366 18 18189329066374609346 394222 165 16118291020920576224 4280585 95 17331112210017596948 46194498 28 17539130550181035197 484985 159 17057004816144069886 497634 4 17267834066326008452 57527295 17 16987721194836399189 57527358 35 15865445322144122375 633830 44 17022908956419130028 70634741 139 18055655026006220876 9981440 41 18337388223838884905 > 550.43 7.19 5.6 2.11 5.3 6.9 -1.34 -6.87 4.71 -5.58 1.56 2.67 -1.05 -0.47 > 1247.704 > 288.5 > 2 5 10 $$$$