70680608 -OEChem-05072412503D 46 49 0 0 0 0 0 0 0999 V2000 -2.2184 -2.2289 -1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -2.9927 0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 1.1397 2.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -1.4884 -0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -0.3942 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 0.7522 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -1.0247 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 2.0794 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.3532 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -0.6573 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -2.8093 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 2.7480 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -1.9322 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -3.0562 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 2.6992 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -1.8540 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 4.0366 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 2.1165 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 3.9879 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 4.6566 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -1.3832 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -1.5176 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -1.3098 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -0.9992 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 -0.5835 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 -0.2730 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -0.0652 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 1.0059 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 0.1840 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.6190 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -4.0674 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 2.1933 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 4.5713 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 1.6495 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 2.8584 2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.4706 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 5.6597 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 -0.6190 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 -0.9810 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 -2.2306 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 0.7411 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -1.7214 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -1.1575 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -0.4256 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 0.1307 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 0.4994 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 70680608 > 0.8 > 1 38 45 32 15 33 30 27 42 14 37 44 47 17 28 24 49 50 29 40 13 23 11 46 41 20 22 36 43 48 6 8 31 39 26 35 12 9 5 34 2 19 25 21 10 3 16 4 18 7 > 41 1 -0.16 10 -0.11 11 -0.18 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 0.59 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 0.33 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.2 6 -0.05 7 -0.24 8 0.05 9 -0.15 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 5 4 5 6 7 9 rings 6 22 23 24 25 26 27 rings 6 4 5 10 11 13 14 rings 6 8 12 15 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436802000000001 > 85.9556 > 45.773 > 10162869 55 18201720644841694763 10165383 225 17543655461404083165 10688039 33 18261956223982461910 10764073 3 17774144851501237984 10940486 97 17986386905141355686 11456790 92 18261398794169636587 11513181 2 16913697588857339253 12156800 1 17541340619823031737 12166972 35 18271519892686646911 12788726 201 18189046496065486474 13004483 165 18336818694058642130 13134695 92 18335421287535518503 13140716 1 18338513032718207540 13540713 4 17696743369233762622 13590594 115 18408885118317358197 13965767 371 17321516699070042757 14790565 3 17832145300831025116 14955137 171 18338813289439853758 151778 21 18121514706814943553 15238133 3 18261971643326654231 15276724 80 18342178835404793062 17980427 23 17489867167725962207 1813 80 18340217310190988334 18336668 15 18343585135665450225 20600515 1 18272375295236559718 20739085 24 18411143554008392630 21133410 38 16907499552040564481 21133410 90 17417513737032595185 21641784 216 18189634756440050916 21860390 5 18272657865535374599 23419403 2 17558515120350775840 23558518 356 17907570681351300558 23559900 14 18264478654756239583 283562 15 18265890264335199826 345986 75 17970608719729582450 4409770 3 18049426059456337292 469060 322 18264217915474984680 474 4 18267302217648349655 5048184 11 17762626492194871125 513202 73 17977113361916338850 5252454 2 17692833883525274545 5895379 119 15840733866538561009 6086070 43 18043505336219575191 79837 15 17329417355909227848 86090 222 15023087172845576417 9981440 41 17259326199409216795 > 533.06 8.36 5.39 1.53 5.76 6.05 -0.43 -7.17 -1.24 -3.58 1.16 0.65 0.97 -1 > 1185.555 > 284.4 > 2 5 10 $$$$