9966763 -OEChem-04242421593D 42 44 0 0 0 0 0 0 0999 V2000 -6.1243 -1.7674 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 2.0748 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.1353 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -1.9863 1.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 0.5291 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 0.3657 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 0.8425 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 1.7900 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -0.5752 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 1.9467 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 -0.4186 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 -0.6343 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 1.2081 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 1.0052 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 -0.3022 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -0.7920 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -1.2065 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 1.0505 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 0.0504 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 0.4601 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -1.3531 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 0.3133 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 -0.5933 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 -1.8723 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 2.6831 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.5798 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 2.9374 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 -1.3009 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -1.2910 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 1.9801 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.8794 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 1.7022 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 -0.0174 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 1.1449 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 -2.0562 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8975 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 -0.7092 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -2.6297 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.8466 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 -2.1298 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8822 -2.6984 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0537 -0.9702 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 30 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 9966763 > 0.8 > 5 8 12 15 2 17 6 7 11 13 3 18 14 9 16 10 4 1 > 37 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.12 16 0.08 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 7 0.09 8 -0.15 9 -0.15 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 15 17 20 21 22 23 rings 6 5 7 8 9 10 11 rings 6 6 12 13 16 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009814AB00000005 > 105.8925 > 40.599 > 10 15 16200144413500951402 10299344 5 18410578383197981734 10319926 262 17489864930190419969 106641 1 17846210090769953426 11315181 36 18202567285310267681 11524674 6 16271926021625527327 11646440 116 15195569013176322698 11963148 33 18343295964066206374 12166972 35 18341333374327720033 12236239 1 18411704283252770772 12516196 113 18413670206154546472 12596602 18 17917989473552791482 12760667 363 18333733494332401793 13288520 33 18343303669806239893 13533116 47 18186801345092926650 13668630 136 18342741814552508382 13862211 1 18412262843886505863 14251764 18 18412266155221901588 14347332 77 18261388914642971196 15048467 5 8574717901217901271 15183329 4 18040995146128958099 15198563 99 16226320417903765143 15348495 7 15554434236931593230 15419008 47 15985104089440072954 17134984 74 17313382357365642810 17492 89 17826789236579677626 17857418 61 18408041801319691283 18681886 176 18201998858455736560 20028762 73 18273213109901248263 20567600 75 16805319968399385207 21130935 74 17845940632706217678 21150785 3 17967813876966470246 21267235 1 18271530883613101743 22061861 79 16950280702233406203 22224240 67 14117800228430267997 22956985 138 17770794412028030046 23081809 10 18408330990036982325 23402539 116 18343865502751776653 23522609 53 18194151605520406540 23559900 14 17603874462926272777 3004659 81 18409448115367681308 314194 84 18187650172005626594 335352 9 18341894087663112949 3383291 50 18271243928222256823 34797466 226 17489594481102035692 351380 3 18410853252921225054 397830 11 15553868014091870535 4073 2 17970073442413453008 4340502 62 14477248171214196868 46194498 28 16008754623983810494 465052 167 18410016537526052294 5104073 3 17916593162863786313 559249 180 18343301466719826863 5969126 39 17967529048005982381 9953998 17 14333126408545594159 > 472.21 21.04 1.87 1.08 0.53 0.05 0.19 -10.49 -1.08 -1.01 0.07 0.3 -0.21 -2.87 > 1034.948 > 255.1 > 2 5 10 $$$$