3004959 -OEChem-05231305053D 53 56 0 0 0 0 0 0 0999 V2000 1.7875 3.4366 0.9291 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 0.7792 0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -3.0729 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 0.4435 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 2.0529 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -0.2148 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -0.9278 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 -1.1403 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 0.8210 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -2.1982 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -2.4175 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 1.3890 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 0.8344 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 1.7068 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 -0.3338 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 0.5355 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 0.0251 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 2.0660 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 0.4304 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -4.3468 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 1.3519 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.8269 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 1.0145 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -1.1643 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 -0.2436 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -0.2499 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -1.1859 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -1.4592 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -0.5956 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -2.7198 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -1.9439 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -2.2049 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0940 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 2.3183 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -0.5400 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 0.5142 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 1.6370 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 2.5665 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 2.0047 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -1.2112 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 -0.6219 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 0.8489 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 -0.2810 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 0.7945 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0832 -0.8528 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -4.8596 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -5.0172 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -4.2168 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 2.3091 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -1.5933 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 1.7239 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -2.1464 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -0.5085 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 3004959 > 0.8 > 1 7 22 21 5 14 16 10 17 20 8 18 2 9 4 15 13 19 3 12 11 6 23 > 24 1 -0.38 10 0.27 11 0.27 12 0.37 18 0.65 19 0.12 2 -0.48 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 35 0.4 4 -0.82 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 0.36 9 0.44 > 5.4 > 8 1 1 acceptor 1 3 cation 1 4 donor 3 4 5 9 cation 5 2 5 6 9 18 rings 6 12 13 14 15 16 17 rings 6 19 21 22 23 24 25 rings 6 3 6 7 8 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002DDA1F00000001 > 68.3626 > 40.601 > 10119406 146 18338812109136205046 10906281 52 18201737158220963828 1100329 8 18412261778813796312 11421498 54 17489032544238254603 11488393 25 18122627150062370219 11578080 2 17129289042509698872 11680986 33 18197493146116387264 12035758 1 18411703218179847456 12236239 1 17775567542042664505 12293681 25 17914926251106217862 12592029 89 18338518530171221938 12715332 25 18410294722267585754 12788726 201 17917444085842709576 12969540 114 18334285470449014662 13140716 1 18270118053382753728 13583140 156 17022907860453370497 13862211 1 18341326713080584084 14787075 74 18335702723678201224 14790565 3 18339369560761412304 15099037 51 18411420618074587948 15209289 33 18343019991152636233 17349148 13 17989212546517782112 17980427 23 13190350032734124791 19319366 153 17967247603383913642 19591789 44 18410006602828736121 20028762 73 18202277039725944063 20197701 30 18040431070825565774 21033648 29 18041544914918003781 21033650 10 17415593989260810680 21421861 104 17760656862667650297 21521721 280 18410299129020394641 22393880 68 18265309812479393981 229495 10 16879605134498938402 23402539 116 18201436935168576636 23557571 272 10663836173237905976 23558518 356 17755855677788895568 23559900 14 18340768235000988296 283562 15 18270120080929564712 3178227 256 18409176510716330313 3383291 50 18266176133280271714 34797466 226 16009043773228353964 34934 24 18410574033308928952 350125 39 18337396053743223443 3759504 43 17894348899471164202 4340502 62 16877944923469646072 474229 33 18335141981633518595 6138700 20 18268149769283037686 6669772 16 18267005332075877528 81228 2 17610613498815698249 > 498.41 10.59 3.61 1.23 0.43 2.5 -0.01 -2.86 -1.64 -0.14 0.83 0.86 0.08 0.01 > 1045.707 > 283 > 2 5 10 $$$$