55367738 -OEChem-05042412033D 52 54 0 0 0 0 0 0 0999 V2000 -3.0427 -1.7116 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -0.9182 -2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.1972 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 0.8503 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 0.5462 -1.5044 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 2.5372 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 1.7523 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 3.2674 1.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 2.9545 1.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -0.7627 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -1.8656 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 2.5938 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 1.4697 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 1.2480 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 2.0480 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -2.1432 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 0.5457 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -0.0168 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 1.8313 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 0.3447 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -1.9582 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -1.5205 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 1.2687 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -3.2037 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -3.0185 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -3.6415 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.2923 3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.2334 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2394 0.2257 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 -0.8460 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -0.8340 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -1.7882 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -2.8421 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 3.2867 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 3.0125 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 0.9509 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.2868 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 2.5480 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -0.6939 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 1.5957 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -3.7337 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -3.3697 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -4.4708 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -1.3037 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 -0.2421 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -1.8037 4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -1.9645 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -0.3586 -3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -1.7143 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 1.2962 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 -0.0595 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -0.3045 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 55367738 > 1.4 > 1 70 50 24 65 94 101 102 68 15 45 109 89 80 36 2 12 95 78 62 13 40 71 63 3 98 57 17 74 14 55 31 91 47 99 97 90 93 53 85 64 23 49 52 42 4 48 34 82 10 104 73 66 59 96 88 19 100 106 37 69 51 54 39 110 20 41 21 43 11 27 61 72 108 16 105 9 75 81 25 22 84 26 6 46 7 56 86 77 44 87 60 5 18 76 8 28 58 38 35 30 32 33 67 92 83 29 103 79 107 > 37 1 -0.36 10 0.3 11 0.28 12 0.32 13 0.05 14 0.57 15 0.46 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.28 29 0.28 3 -0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 15 cation 5 6 7 8 9 15 rings 6 13 17 18 19 20 23 rings 6 16 21 22 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034CD83A00000001 > 82.5857 > 45.677 > 108634 29 18412549833617257022 11578080 2 16342277263573894361 11828532 37 17612023081740963159 12156800 1 17055786548406763102 12293681 25 18057067768918756206 12712778 12 18189318230119179642 12788726 201 18409730707579084680 133893 2 17026852727827415401 13402501 40 18271806864683101757 1361 2 14735633828980832823 13642711 20 14661544260045163087 13947920 75 18334566954754145096 14251740 79 18260545641011513480 14251757 17 18130234761145228303 14931854 50 18336253583562598159 18336668 15 17534595163241692098 20567600 347 18115595828862399970 20600515 1 18262244433631715748 20764821 26 18265626548398911685 20775438 99 16616132792467270407 23419403 2 17417241181910829568 23559900 14 18338513157847863472 3027735 51 18341338820578061058 35225 105 18189596337530300246 469060 322 17386584564872791883 513532 50 17626067057746148671 5282940 2 18044929082906089387 57091435 65 18120935010467589091 58250162 1 18125709094192142555 6287921 2 17621018877281676339 7226269 152 18408321107781093996 > 548.42 8.71 4.19 2.28 5.64 0.74 0.14 -2.17 3.22 -2.76 -1.6 0.61 1.33 0.14 > 1164.386 > 308 > 2 5 10 $$$$