56168751 -OEChem-04232402363D 48 50 0 1 0 0 0 0 0999 V2000 -5.9850 2.6967 -0.3640 S 0 0 2 0 0 0 0 0 0 0 0 0 -3.1562 -3.3259 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 3.4068 -0.2917 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3532 3.1839 1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 3.0138 1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.8867 0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -2.1535 -0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 2.7099 0.3320 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7573 -0.7024 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -3.0664 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -0.9212 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -3.3355 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -1.6535 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -2.2793 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -0.7956 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -1.0716 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 0.5480 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 -1.3446 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 -0.7074 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -0.2888 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 1.3427 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -0.5498 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.7939 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 0.4396 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 0.8583 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 1.2225 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 3.8660 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.1743 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -0.4640 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -2.9246 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -3.9522 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -1.0291 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.0472 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.1855 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -3.5980 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.6059 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -1.2308 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 0.9548 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -2.3901 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -1.3100 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.5629 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -0.9775 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 1.3827 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 0.7108 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 1.4541 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 4.8682 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 3.6030 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 3.8498 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 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 34 1 0 0 0 0 12 35 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 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > 56168751 > 1 > 1 63 39 86 43 41 30 27 100 99 22 34 81 16 10 70 57 90 73 29 79 98 80 68 25 55 62 19 42 26 49 50 24 94 96 61 21 52 67 91 54 85 33 74 3 15 5 47 28 72 48 53 95 8 75 18 12 65 89 14 76 58 71 23 92 9 31 82 77 69 87 38 36 83 40 4 93 45 13 66 60 59 17 88 32 46 6 56 64 84 51 44 37 97 2 35 78 11 7 20 > 35 1 0.24 10 0.27 11 0.3 12 0.3 13 0.41 14 0.54 15 -0.14 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 0.19 3 -0.52 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.5 6 -0.81 7 -0.66 8 0.91 9 0.27 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 cation 6 15 17 18 21 22 23 rings 6 16 19 20 24 25 26 rings 6 6 7 9 10 11 12 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0359112F00000001 > 75.0883 > 45.754 > 100830 2 17680160852158449804 11070050 100 16515402946000727040 11991303 11 17417801868859981351 12390115 104 18335990838843858167 12422481 6 17023180487792073439 1361 4 9295283950356485300 13627167 48 18269293342843562500 13782708 43 12679161822742076125 13885169 86 18411423869666011657 13944108 23 17981889644516318441 14251764 75 18410294666823407793 14347329 18 18411693279435600865 14347332 77 10159693595344890323 14429114 114 18194960966490196488 14528608 73 18412258445703169606 14790565 3 18409446972853386222 14840074 17 17967821513645448893 14848178 5 9943806672894802706 14848178 96 18412258454467106186 14950920 106 13046210698178103334 15510800 12 11527657617928860325 15513586 35 16662913593191701501 17349148 13 12175630615446125262 17844677 252 18268719470788131914 18393751 57 18114466648729470059 20691028 202 18339643339610305257 21315763 87 10665238054916303870 22122407 14 18265056842873455729 23559900 14 18343306938345638670 23569914 152 17699873743266864652 23569914 2 17627467758029790832 25122255 55 9943536223188434772 2747138 104 17897740991928457627 2748736 6 18409718573758682352 283562 15 18117552045387143395 2838139 119 18337384955252623759 312425 54 11458414709312300007 3472631 163 18343019952519055967 3552219 110 17916593171939348499 3610482 184 16414380942515937283 376196 1 18410572868503178626 50009960 94 11599460027366157012 5104073 3 17967524692745587914 57724786 102 18189895305978002523 59682541 52 16199584658887323047 6034566 193 18341898463960136731 633830 44 18413100680522214934 636775 72 18122623023337368144 7288768 16 17894917291760190211 7970288 3 9367046871030447429 > 521.08 17.34 4.71 1.18 1.34 1.99 -0.09 18.44 -2.04 -1.06 0.57 -0.06 0.19 0.35 > 1092.162 > 296.1 > 2 5 10 $$$$