71179810 -OEChem-04252402073D 45 48 0 0 0 0 0 0 0999 V2000 5.0083 -4.1227 -1.7886 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -0.8481 2.4963 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -3.0094 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 -0.6665 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -1.5272 -0.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 1.8869 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.8108 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 5.5430 -0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -0.4989 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 0.6930 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -0.3679 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -1.7416 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 0.6021 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -1.8032 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -0.6299 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.8809 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -1.8367 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 3.1627 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -1.2570 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -2.7225 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 3.2876 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.3106 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 -3.0285 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -1.5630 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -2.4489 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 4.5390 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 -3.6950 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 -0.5748 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 5.6252 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -2.6735 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 1.5106 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -2.1673 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 -0.5756 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -3.1738 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 2.4300 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 4.2933 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 -2.6878 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 4.6606 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -3.9218 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -3.0977 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -4.6351 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3674 -0.6239 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 -1.4086 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 0.3776 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 6.6228 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 71179810 > 0.8 > 1 19 34 44 7 38 13 20 39 22 29 6 14 28 3 17 10 41 2 23 35 25 16 15 33 45 4 12 8 11 18 36 32 5 24 37 9 30 31 40 27 43 26 21 42 > 37 1 -0.18 10 0.31 11 0.41 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.62 17 0.1 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.16 23 0.18 24 0.18 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.16 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 45 0.15 5 -0.6 6 -0.62 7 -0.62 8 -0.62 > 5 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 3 5 7 11 cation 3 6 7 16 cation 6 17 19 20 23 24 25 rings 6 6 7 9 10 11 16 rings 6 8 18 21 22 26 29 rings 6 9 10 12 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E1E2200000001 > 119.5782 > 50.923 > 10050765 1 18265897050916394379 10074138 170 17686868671750794584 10319926 262 17834936600561999242 10411042 1 18339366249425529535 1100329 8 18266746792541174857 11056379 131 17906182750174508374 11059845 2 16964615869498502794 11062273 19 18267020750813245925 11135926 11 17474944806874528479 11297010 23 18194949967416335197 11578080 2 17386826413705932773 12342043 65 17701823177093695766 12788726 201 17972326113931711922 131258 43 18057349265591778326 13540713 5 18058175110825832719 13690498 29 17913780410262513830 13785724 45 18340495477810642081 138480 1 18410857685174812060 14028597 1 17340719639583918681 140371 6 18341618071030399703 14508225 48 18268987601327483901 14790565 3 17401767922081929589 15684970 41 18264232307731864378 15775530 1 17971164110593323389 15927050 60 17547293767081765580 15961568 22 18410570687603063488 15968369 26 18119249712497624676 16087824 20 17906178344203415101 17138139 8 12205304115351310624 1813 80 18411135801286422946 19611394 137 18043817692032341202 1979834 28 18200581605748646714 20028762 73 16901317551305839071 20101258 96 18266474104465768920 20600515 1 18199761258088735757 21033648 29 17331957223875596704 21033650 10 17615725867720469398 21133410 221 17263507269517619032 21133665 82 17760938742316448276 21796203 349 17903400061916325779 23366157 5 18116715312383605277 23559900 14 18410572924864624587 24771750 20 17973737066401827316 283562 15 17546727054373742997 3103668 31 17975133137522632277 4017518 198 17836652195136077292 4409770 3 17758963623483003109 508706 21 17765139576459663060 5104073 3 18264500653895254643 5385378 56 18195537119578910537 613672 6 18337939113223607703 6673363 416 18267328499386808246 6700243 42 17483992310033174222 7399639 24 18129080266069237682 7808743 9 17472147176988487988 9777508 108 17691401906763166072 9981440 41 17616532204468371217 > 568.88 10.93 7.87 1.25 3.68 13.75 -0.43 -15.82 -0.93 -4.04 1.45 -1.93 -1 2.25 > 1238.223 > 312.8 > 2 5 10 $$$$