54207181 -OEChem-04162401363D 48 51 0 0 0 0 0 0 0999 V2000 0.8422 -1.1775 2.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -0.3887 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 0.9156 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -2.5040 -2.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 0.0243 0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 0.1587 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.3717 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 1.1623 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 2.0054 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 1.8466 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 1.2271 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -1.0381 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -0.8274 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.1995 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -0.9770 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -1.4985 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 2.0275 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 2.1268 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.3003 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -1.6921 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.9273 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 2.4885 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 2.5879 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 2.7687 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -2.3146 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 -2.5498 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 -2.7435 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 -0.3838 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 -1.1887 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 2.9719 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 2.1104 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -1.8943 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.8018 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 1.8241 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 1.9882 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -1.3723 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -1.7794 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 2.6308 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 2.8048 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 3.1275 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2733 -2.8821 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -3.2287 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6454 0.6477 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5006 -0.8297 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5696 -2.2182 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7126 -0.7650 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0279 -1.2063 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -2.1450 -3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 30 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 54207181 > 0.8 > 2 38 12 31 76 35 17 50 85 46 29 65 67 22 79 39 78 72 77 57 87 18 59 36 33 58 61 14 32 26 16 37 21 13 64 51 15 20 30 66 8 41 42 1 80 71 34 52 84 74 3 11 88 90 6 40 23 4 7 27 44 92 83 9 70 86 56 5 10 73 53 47 82 68 55 62 89 25 91 81 63 43 45 24 49 28 69 54 48 19 75 60 > 42 1 -0.57 10 0.05 11 -0.11 12 -0.18 13 0.57 14 0.01 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.71 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 48 0.45 5 0.33 6 -0.24 7 -0.05 8 -0.2 9 -0.15 > 6 > 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 5 6 7 8 9 rings 6 10 17 18 22 23 24 rings 6 16 20 21 25 26 27 rings 6 5 8 11 12 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 033B22CD00000002 > 83.1099 > 40.698 > 10369192 42 17970626518285183668 11408170 132 17531517695595814509 11607047 141 17631469911681825101 11963148 33 18118676858266067035 12156800 1 11781692019622530852 12422481 6 18194369331061317160 12730499 353 18339082695510632649 12741549 16 17557968573220142066 13073987 5 18411421718198626297 133893 2 18265358173885149024 13533116 47 18273497879644667753 13617811 41 16877666777488124999 13955234 65 18201712977016556274 15081414 286 18335137618211094245 15238133 3 14418401153902824597 15721738 202 18130790031654764306 15799311 1 17489304243996428631 16112460 7 18341342158363619571 17844677 252 18335420124216780513 17909252 39 18342745078922721184 1813 80 18057607560308121382 20600515 1 17619321240509175072 20645477 70 18411136930910171149 20691752 17 17313673633558059368 20771845 65 17775005623092261402 20775438 99 18337663225952428759 21279426 13 18261101921466631213 21344244 246 18341060640679530230 22149856 69 18041294214457524865 22182313 1 17968957394882064739 23559900 14 18259981552765073700 239999 70 18333726914194409099 27425 322 15792871099517660660 3298306 158 18265337381858752676 3411729 13 18336259137224466544 4093350 32 18202847655778678811 4340502 62 18114176488590441049 44802255 64 17613184149393316652 46194498 28 18412262800652120126 5104073 3 18410856530503940705 54076057 127 18200323224689987763 57527295 17 17983890842158387732 59755656 215 18335137618231881436 6669772 16 18260826033641063778 6823239 73 18188482489043350705 70251023 43 18339367340120304586 9831232 110 18129668491915934335 > 568.35 14.5 3.5 1.63 33.39 0.08 -0.27 2.95 -0.23 -7.4 -0.52 -1.31 0.67 1.85 > 1262.266 > 303.9 > 2 5 10 $$$$