67014074 -OEChem-05122405463D 54 57 0 0 0 0 0 0 0999 V2000 3.3377 -4.2352 -2.5421 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4349 2.7880 -2.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 5.4005 -2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 0.2143 0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -0.6518 -0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -1.4321 -0.5731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 0.6710 1.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 1.7584 0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 0.0001 2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 0.1492 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 0.5222 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.7003 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 -0.3951 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 0.7257 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 0.3640 1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -1.2323 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5375 1.0583 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.2942 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -2.0144 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 2.3946 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -1.1398 2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 2.6415 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -3.3053 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -1.4739 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 0.7614 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 3.5992 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 -0.9447 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 -4.0553 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -2.2239 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 4.5645 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -3.5146 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 -0.4058 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 1.2460 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 1.4310 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 1.0203 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 1.1760 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3601 0.3289 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 2.3190 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 3.1670 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 3.2223 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 2.0644 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -1.9109 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 -3.7414 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -0.4689 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 4.1732 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 3.0328 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 1.8260 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -1.5613 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -5.0602 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -1.8032 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 4.0204 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 5.1947 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 3.6423 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 6.0041 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 53 1 0 0 0 0 3 30 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 47 1 0 0 0 0 9 25 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 27 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 67014074 > 1 > 1 30 53 37 28 39 13 55 25 2 46 34 29 33 7 51 50 9 15 32 45 16 52 10 47 54 20 35 19 17 49 21 40 36 38 43 41 14 27 26 11 44 6 12 4 3 22 31 23 48 8 42 18 5 24 > 37 1 -0.19 11 0.26 12 0.54 14 -0.3 15 -0.15 16 0.31 18 0.31 2 -0.68 20 0.28 21 -0.15 22 0.37 23 -0.15 24 -0.15 25 0.72 27 0.16 28 -0.15 29 -0.15 3 -0.68 30 0.28 31 0.19 34 0.15 35 0.15 4 0.31 42 0.15 43 0.15 44 0.15 47 0.4 48 0.15 49 0.15 5 -0.71 50 0.15 53 0.4 54 0.4 6 -0.57 7 -0.62 8 -0.87 9 -0.62 > 9 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 1 8 donor 3 5 6 12 cation 4 7 8 9 25 cation 5 4 5 10 12 14 rings 6 19 23 24 28 29 31 rings 6 6 10 12 13 15 16 rings 6 7 9 18 21 25 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03FE8DBA00000001 > 82.4229 > 66.123 > 11411753 29 18192733176307892177 11578080 2 17977943480209498950 13257819 37 17912376621074654582 133893 2 17844832316042005506 15064981 113 18128836290505230148 15163728 17 18197234721959797372 15238133 3 16734391483315589445 17780758 139 8859341793891000188 19309040 13 17608947709384595652 20642791 239 17768011620911611750 20771845 171 18342738520660686467 21033648 29 15286178680137351913 21756936 100 17465105234362301448 22122407 14 17967531276973001329 23366157 5 18272097036895298938 23559900 14 18059010567352781715 27425 322 18041840739628012802 34797466 226 18408602531830185473 44802255 64 17909851052130938284 5951187 136 18187644665594224273 59755656 215 17703217425913153146 > 589.07 12.47 5.73 2.83 21.43 3.46 -0.31 15.95 4.8 -11.46 6.59 -2.62 -0.49 0.56 > 1278.077 > 323.4 > 2 5 10 $$$$