70447244 -OEChem-04262419483D 62 65 0 1 0 0 0 0 0999 V2000 6.1330 -1.6908 0.2161 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 1.0326 1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.3399 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 2.2141 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -0.2323 0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -2.1602 1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -2.5048 1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 -2.3547 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 -1.6711 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 0.8196 -0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1755 1.5896 0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4992 1.1819 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7477 -0.3420 -0.1122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1694 1.5147 0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8218 -0.6764 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -1.2102 -0.5204 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2667 3.0493 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -0.8215 -0.6642 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7685 3.0074 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 2.0382 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 1.5963 -0.3847 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3000 1.0500 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.1149 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 1.2806 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -0.7900 -2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -2.2704 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 2.5533 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 -0.3384 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.1585 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 -2.7117 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 -1.7699 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 1.3578 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 1.3619 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -0.4452 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.8526 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -1.2761 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -2.2230 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 3.6787 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 3.4667 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 3.6085 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 3.4666 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 3.0879 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 1.9955 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 1.7166 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 2.0680 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 0.8908 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 0.3704 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 0.1367 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -0.8837 -2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -1.6175 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 -3.0171 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 1.6004 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -1.9286 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 2.5502 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 2.2895 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 3.5806 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 0.3191 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.5865 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -0.7283 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 -3.7633 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 -3.4035 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 -3.2269 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 6 31 2 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 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 28 2 0 0 0 0 24 29 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 M END > 70447244 > 0.8 > 1 13 16 4 14 9 7 17 6 8 12 5 10 3 11 15 2 > 27 1 1.51 14 0.34 16 0.28 18 0.28 2 -0.68 21 0.14 23 -0.28 24 0.45 26 -0.29 28 -0.14 29 0.34 3 -0.68 30 -0.14 31 0.54 4 -0.57 5 -0.55 51 0.15 52 0.4 53 0.4 57 0.15 6 -0.57 60 0.15 61 0.5 62 0.5 7 -0.77 8 -0.77 9 -0.7 > 5.4 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 10 11 14 17 19 rings 6 10 11 12 13 15 16 rings 6 12 13 18 20 21 23 rings 6 18 23 26 28 30 31 rings > 31 > 7 > 1 > 0 > 0 > 0 > 1 > 6 > 0432F08C00000001 > 66.2467 > 71.185 > 10319926 262 18412255125661483385 10675989 125 16752683864609242589 11135609 12 18409173216249424121 11456790 92 17988937673860400195 11578080 2 12031239333760526427 117089 54 18335710476195391706 11796584 16 18338515236289534022 12107183 9 18339083666310632313 12166972 35 17895201025599203884 12236239 1 18113903753893517164 12422481 6 17561362851276983622 12633257 1 16701742760374360609 12643181 29 18335976455061070320 13009979 54 18187090567737406925 13073987 5 18410012177923574952 13140716 1 18343023332901469465 13224815 77 18197495336881829037 13782708 43 17676482869482481666 14251764 30 18113054943590616898 14341114 176 18335142054837730385 14420673 8 18410857616281138603 14955137 171 18413109459034012328 15042514 8 18340207401448371288 15064986 96 17988095417752153735 15196674 1 18411698811417203268 17492 89 18266455601978798651 17980427 23 13254790256936942522 1813 80 17676200269756940004 18393751 57 16474842262763799305 1979834 28 17418103100744281662 21033648 29 17631717353206113105 21267235 1 18410299112067066610 21279426 13 18409728430840242324 21682296 61 18343025479925824231 22182313 1 17916604076154171725 23522609 53 18121252923573039573 23559900 14 18341040844500483880 3004659 81 18335703807101853204 335352 9 18341326691527237269 3383291 50 18335134319539301938 34797466 226 16443629128651706684 350125 39 18268155425781612921 4073 2 18187929534127582792 465052 167 18341618126954457094 474113 269 18267580390423691215 5104073 3 18272369788993690560 513202 73 18334301976614975307 559249 180 18340200795788273797 56633871 153 18271246135666011927 57527293 21 18057053621670834311 6086070 43 16988261141298391449 7970288 3 18265330797220648955 > 594.86 14.96 3.47 1.34 13.4 0.5 -0.35 -11.13 3.97 -0.04 0.61 -0.51 -0.47 0.64 > 1260.04 > 336.5 > 2 5 10 $$$$