2093195 -OEChem-04242417263D 54 58 0 0 0 0 0 0 0999 V2000 -0.1082 0.6418 3.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -0.4696 1.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -0.8365 0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -0.6474 -1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 -1.3081 0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 1.3892 -0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -0.9019 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 -0.9364 2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 -0.4362 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -0.4773 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.2829 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 0.7024 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 -0.9329 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 1.9113 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -0.1549 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 2.2191 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 0.2322 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 2.8010 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -0.6019 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 3.4202 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 3.9953 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 4.3049 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5205 -0.7511 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3371 -1.3915 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -1.5614 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 -0.4520 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 -1.1222 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 -2.2159 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -2.3676 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -1.2581 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6128 -3.0773 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -1.9974 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -0.5336 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -0.5770 3.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -2.0316 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 0.6550 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -0.8808 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -0.9402 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 0.6108 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 -1.0953 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 2.5859 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 3.6860 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 4.6803 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 5.2345 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 -0.5198 -3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1273 -1.6909 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -1.6920 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.2905 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 -1.1972 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.1089 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -1.1290 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 -2.5983 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 -3.2546 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3363 -4.0580 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 24 2 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 2093195 > 0.8 > 1 16 18 17 5 9 11 15 14 10 6 20 12 8 19 7 2 4 13 3 > 41 1 -0.57 10 0.37 11 0.54 12 0.09 13 0.72 15 -0.15 16 0.31 17 0.31 18 -0.15 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.84 30 -0.15 31 0.14 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.62 7 0.3 8 0.3 9 0.37 > 5.2 > 9 1 1 acceptor 1 5 acceptor 1 6 acceptor 4 3 4 5 13 cation 6 14 16 18 20 21 22 rings 6 19 25 26 28 29 30 rings 6 2 3 7 8 9 10 rings 6 4 5 13 23 24 27 rings 6 6 12 14 15 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001FF08B00000001 > 107.9862 > 45.705 > 10 15 12535342402919824570 10670039 82 16081077157068475703 11115154 58 18410009906228987865 11135609 201 8502371109636254502 11135926 11 18046651137486267868 11297750 10 18341037537739981408 11386260 185 18189320425122197189 11497681 19 17917439671080221790 11720765 8 18339358681656932117 1200032 147 12973603313570545608 12166972 35 18130787880108283065 13540713 4 17460888538138249857 13782708 43 18057886841089618466 13911987 19 17968962854434694734 14068700 675 18131355181021973944 14347329 18 15430028864610163589 14508225 48 18260556593553158484 14556957 393 17897189973778468828 146900 427 8142095255844119413 14931854 50 17603584084624658978 15021287 119 18339094730684132393 15183329 4 17967530147232396179 15198563 99 18261957319605883212 15320294 125 17132110243623977271 15419008 47 17894907421866900045 15927050 60 17614847310267542850 16992610 120 10591469677654398730 16993089 31 16843898452318053342 16994733 274 13190342378559006550 1813 80 18270417022325419228 18365409 1 17974007241404660405 19438510 23 12180138613304149462 20465049 17 17967525800978752307 20771845 65 18130790074926710376 21365058 113 18260268568550777565 21458453 9 12462703218464540527 21756936 100 10809640241713498418 21792961 116 17386009429844431922 221357 26 18114174259613346701 22224240 67 9871745802023317419 22956985 138 14044090008276279612 23536364 44 18041835117204540589 23559900 14 18268705181716638787 249057 3 18337104661814270031 3027735 51 18191594038731835034 3103668 31 18043243553362300005 340366 18 18339919441271452143 376196 1 17249484440833781577 3986486 107 18042112186040288559 4066623 53 17894344484540560756 4339292 15 18340771422083396406 4340502 62 9799695912935295857 437815 12 18333731316731105525 4403749 210 10375569504828820813 46194498 28 18260824955640968741 508180 173 18187638095006833929 513202 73 18195815064097908670 54076057 255 14129054829051295679 57527452 28 17418375796354431238 59682541 52 18335985371260306909 5969126 39 18337956680309319732 613672 6 18334020493112042970 66674814 147 18273216386987824431 70251023 43 18410293580423509240 9658208 31 16443625834849550049 9689198 14 12035735283930017755 > 607.19 18.55 3.94 1.91 11.1 5.42 -0.76 -23.12 8.63 -4.48 1.94 1.72 -0.18 0.31 > 1343.873 > 322.4 > 2 5 10 $$$$