70692365 -OEChem-04272401223D 49 53 0 0 0 0 0 0 0999 V2000 -1.9442 3.6866 0.0692 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -2.2340 0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -1.2598 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 3.3206 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -1.7988 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -3.7976 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 0.9969 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 1.5159 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -2.8021 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -2.1777 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -3.3193 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -2.7157 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -0.8983 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 0.4769 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -1.3939 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 1.3566 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 -0.5143 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 0.8610 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 2.3415 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 2.5806 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 1.1654 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 -0.9177 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 -0.3615 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 1.9800 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -0.1794 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 1.7336 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 0.9638 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 3.8345 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 -2.4437 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -3.6353 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -2.3654 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -1.3127 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -2.9364 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -4.1407 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -2.5285 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -1.9066 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -3.0908 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -4.1256 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -2.4621 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 2.4318 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 0.3043 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 -0.9000 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 1.5446 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.6434 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 2.7650 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 1.3957 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.8037 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -2.7815 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 -3.2293 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 38 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 70692365 > 0.8 > 1 9 29 24 4 13 8 33 7 6 36 32 26 21 3 2 14 19 37 11 5 23 18 30 10 16 27 31 22 28 20 12 35 25 34 15 17 > 39 1 -0.08 10 0.37 11 0.27 12 0.27 13 0.1 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 -0.36 20 0.14 21 0.05 22 0.08 23 0.08 24 0.33 25 -0.15 26 -0.15 27 -0.15 28 -0.11 29 0.56 3 -0.36 38 0.36 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.9 7 -0.55 8 -0.57 9 0.37 > 6.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 20 24 28 rings 5 2 3 22 23 29 rings 6 13 14 15 16 17 18 rings 6 21 22 23 25 26 27 rings 6 5 6 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436AE0D00000001 > 87.0469 > 66.131 > 10316853 100 18338796831594102464 10616163 171 18267866073560308436 10864689 126 18267872683230303375 10939801 23 18338228384594407688 1100329 8 18267302230206067502 11488393 25 17416138174475859814 11578080 2 16952232241442682551 12107183 9 18341908351165523185 13383661 66 17845394192628168486 13402501 40 18409730681287158171 1361 2 18266456692715947265 13631057 29 18411982429946604664 14725015 67 18408597067798257506 14840074 17 17988917869154235597 15274700 208 16843595236201338952 15320467 1 18410292549025274675 15352361 1 18410293609913656849 15927050 60 17693658529857098164 18681886 176 18335417998292878368 19611394 137 18116445927967667859 20028762 73 18343864429105060782 21133410 62 18189032309931173287 21133410 90 16914824888290979162 21197605 99 18269558415044634158 22393880 68 18123477073008661430 23559900 14 18410002265487559729 3004659 81 18113614616257553696 338550 245 18264208178599612364 3882209 13 17397505777332726819 392239 28 18410017606561640730 42626532 9 17764899916684329367 445580 102 18339359665097980125 463206 1 18339363097209651951 484989 97 18411706474551105650 5047190 2 17840859991554291839 5309563 4 18412262857003756605 59755656 215 18335415738612202661 6823239 73 17770507434844109006 9709674 26 18053103913013864244 9896288 288 17914054193015697392 > 563.12 13.77 5.13 0.85 4.09 0.43 0.11 -4.21 -0.08 0.46 -0.29 -0.17 -0.55 0.59 > 1231.289 > 309 > 2 5 10 $$$$