46907732 -OEChem-04182421023D 49 53 0 0 0 0 0 0 0999 V2000 0.2332 0.1295 -0.2113 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 1.5944 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8113 -0.0501 -1.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -0.5370 0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4957 0.9779 0.6843 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 0.4831 -1.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -2.1119 0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 0.2655 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 1.1903 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 -1.1996 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 0.8866 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -1.4890 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4632 0.5681 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -0.9431 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5843 1.1662 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -1.0552 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1454 0.8546 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -2.1745 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -0.7846 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 0.2846 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 0.5457 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -1.5969 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -0.2398 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 1.8332 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 1.4077 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.3211 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 -1.3269 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 0.4404 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 1.0717 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 2.2392 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -1.8709 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -1.4228 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 1.5531 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 1.1517 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -1.4227 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -2.5205 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4634 1.1171 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5375 1.4932 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7134 0.8788 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -3.0741 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 0.9102 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -2.4387 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 2.9265 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 1.4601 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 2.0306 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8685 0.3719 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 1.3879 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 1.9400 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -1.9573 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 46907732 > 0.8 > 1 50 52 22 7 42 61 45 58 29 35 30 44 18 71 51 49 15 13 41 20 59 16 53 67 57 63 70 37 40 8 60 26 56 9 25 66 34 19 62 65 4 11 39 10 64 28 48 6 54 5 23 47 3 21 32 46 17 68 69 14 38 27 31 36 33 55 2 24 12 43 > 31 1 -0.08 11 0.37 12 0.37 13 0.01 14 0.46 15 -0.3 16 -0.01 17 0.08 18 0.08 19 0.05 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 25 0.28 26 0.28 27 -0.15 3 -0.36 37 0.27 38 0.15 39 0.15 4 -0.82 40 0.15 41 0.15 42 0.15 49 0.15 5 0.03 6 -0.57 7 -0.57 8 0.18 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 7 14 cation 3 5 6 13 cation 5 1 7 14 16 18 rings 5 5 6 13 15 17 rings 6 19 20 21 22 23 27 rings 6 4 8 9 10 11 12 rings 7 2 3 21 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBC15400000001 > 74.0528 > 50.761 > 10 15 17385161744912496961 10299344 5 16343703214713209469 10533779 47 11530760337576066101 10816530 90 17895207631718231356 10835480 77 18343303686247540027 11181472 205 16844463622326174969 11315181 36 17988927774034498537 11409948 35 17968656001150704290 11409948 41 16271381699826048804 11456790 92 12613040449317571221 11991303 11 16415188005742138381 12838862 33 18114450219968009421 13150687 139 18201726136992290310 13668630 136 13830130581385556471 13673619 4 10447929464433103059 13685833 64 9007057963349626554 13885169 127 9295298231576386299 14028597 1 14418405560544954013 14251764 18 13406798826536209867 14444916 359 11455891378068202189 14556957 393 16199884932751448144 15064981 194 18199201752846837409 15183329 4 17132119030414822818 1577012 14 18113330929425336035 16992779 147 13985814916888411310 1754911 235 17917991668313195445 1818759 1 13542460991151522837 18335252 114 17775284971949357872 19301679 30 14563073786094984808 20105231 36 12463567405404221981 20157964 124 18202566159775654350 2026 5 10015326606554603924 20554085 129 17894345583845829906 20721686 124 18201442442019076654 21033648 29 18339071709675061480 21150785 3 16845572019639860157 21267235 1 10807934873261554795 21344244 181 10087643715111048268 221357 26 17917993845471023248 22224240 67 17894911828202865779 23081809 10 15841280267619493555 23522609 53 16056058899470539907 23559900 14 18340763828079420577 23576562 1 17202752847643287237 246663 6 11384114150361342901 3004659 81 13039183714906339538 3146122 72 15266480981498148800 3178227 256 12035446138748124664 34797466 226 17917997139700227207 3918712 181 18334576893193267516 4073 2 18335145318612735010 504579 68 16487538061013853157 54039377 194 17489016181283477095 5470011 282 14764626434755682544 5758199 1 18408042892890192131 59682541 52 17417819422533367062 6081469 158 18261678087081459988 636775 8 13398627294921367549 68570916 9 13768510707159827939 9961470 85 18122341543248240145 9962374 69 9006759965818305921 999808 66 12247677206215268917 > 527.83 26.62 1.92 1.16 18.3 0.43 -0.18 -16.8 -5.29 -1.4 0.27 -0.49 -0.05 1.71 > 1143.31 > 290.2 > 2 5 10 $$$$