69579926 -OEChem-04262421383D 54 56 0 0 0 0 0 0 0999 V2000 -3.5596 -2.2204 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.8807 1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -0.2899 -0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -0.0120 0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3930 2.4066 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 0.7881 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -0.1354 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 0.2092 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 1.5929 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 0.9577 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -0.3804 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 0.3677 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -0.6884 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.3606 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 0.3632 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 3.0298 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -0.8532 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -1.5970 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 0.1269 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7838 -0.1009 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -1.0995 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6291 -0.7800 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 0.0529 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 1.2362 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1352 -1.0907 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4902 1.2761 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 -1.0508 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2055 0.1325 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 1.6102 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 1.1431 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 1.6722 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 1.4407 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8272 -0.0300 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -1.3032 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.9480 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 1.1246 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 -1.2876 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 3.0593 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 3.5871 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 3.5502 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 -2.3618 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 0.7038 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0277 0.9680 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0560 -0.5118 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6930 -0.6204 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4108 -0.3769 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -1.8599 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 0.8698 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -2.0468 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0312 2.1915 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0867 -1.9409 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2901 0.1633 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 3.2501 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 2.4202 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 7 1 0 0 0 0 2 13 2 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 3 37 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 69579926 > 1 > 1 22 13 10 23 20 8 17 21 5 2 16 24 15 4 6 9 12 14 11 7 18 19 3 > 39 1 -0.57 10 -0.15 12 0.41 13 0.16 14 -0.15 15 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.62 20 0.27 21 0.54 23 0.12 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.9 31 0.15 34 0.15 35 0.15 36 0.15 37 0.36 4 -0.55 41 0.15 42 0.15 48 0.37 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.14 7 0.31 8 -0.14 9 0.14 > 8 > 11 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 11 14 15 17 18 19 rings 6 2 6 7 8 10 13 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0425B49600000001 > 92.0219 > 55.823 > 10076449 9 17676206862558113300 10299344 5 18260263049121967883 106641 1 12107509238876071134 10670039 82 18342172246661508873 10674148 151 18411133646341884514 10951579 204 18055375573253082468 11315181 36 18040714780303355715 11408170 108 14045474302590620508 11409948 35 17774164484134299718 12236239 1 18408882962101162602 13968360 50 12967137103601298516 14123256 10 11240000061554365676 14251764 18 18114177531861208155 14251764 46 18201719557244277755 14294032 229 18198913509002669321 14849402 71 17749394814083182412 15131766 46 16842172472355291200 15183329 4 18040712571714329633 15419008 145 18261100834128164416 15419008 47 16917062253030812657 15461852 350 17560796671576792327 15840311 113 18337390539401581940 15849732 13 18342455954740976030 19301679 30 17970053467122115106 19611394 137 18116726308402113267 21033648 29 17916565662035046746 21267235 1 18187082858766417236 21792961 116 17561368365646044578 23559900 14 11239699895661023055 249057 3 18187645838078013566 28498 318 17632580440481263062 3178227 256 16008745814842232088 335352 9 18186522124826242646 4017518 198 18131356315284646758 4073 2 17531813578980190091 4325135 7 18408884036628982981 59682541 35 12757154584361391590 6081469 158 17847063268891134568 9663363 56 16487255471001937274 > 550.43 26.6 1.92 1.09 8.65 1.05 -0.01 -0.23 -0.69 -1.34 -0.57 1.1 0.12 -1.31 > 1179.57 > 303.7 > 2 5 10 $$$$