59092928 -OEChem-04192409523D 51 51 0 1 0 0 0 0 0999 V2000 4.9357 2.5186 -0.1130 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 3.5136 -0.1206 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8036 2.6007 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 2.4093 -1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -1.7895 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -1.8232 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -2.7696 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -0.7663 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.7813 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1086 -0.8426 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 0.2347 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 0.2254 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -1.4512 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4291 1.2261 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -3.9036 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8297 1.1276 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -0.7699 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -0.9112 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 0.4513 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 0.3101 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 0.9914 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7523 2.1996 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.7692 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.9862 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -2.8206 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -1.6768 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.5585 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -3.7789 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -0.9108 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 0.2308 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -3.0209 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 -1.8332 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -0.7170 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 1.2234 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 0.0955 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 0.4105 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 -0.7836 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0374 2.2403 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4925 1.0660 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 -3.7847 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -4.8782 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -3.9298 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 1.2376 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2537 0.1379 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 -1.1769 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -1.4240 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 0.9684 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 0.7147 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8529 2.1024 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7491 2.1102 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3707 3.2013 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M CHG 1 2 -1 M END > 59092928 > 1.4 > 1 63 38 56 75 57 14 7 41 79 36 19 15 27 92 45 49 43 13 50 67 37 76 90 6 44 74 81 55 28 23 84 68 73 3 11 39 62 47 17 26 31 40 72 9 52 83 24 89 2 32 70 58 8 71 30 86 46 5 65 66 69 87 29 42 82 33 51 59 12 85 91 22 4 34 64 80 25 18 10 78 20 54 77 88 53 48 16 60 35 21 61 > 15 1 1.46 13 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.82 20 -0.15 21 -0.01 3 -0.82 4 -0.82 45 0.15 46 0.15 47 0.15 48 0.15 9 0.14 > 11 > 7 1 15 hydrophobe 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 13 17 18 19 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0385AFC000000001 > 25.3054 > 35.59 > 10066227 49 9511451222887064873 10498660 4 18271251641776973914 11211813 74 18337669712608040349 125118 31 18265053536497898873 12539765 74 17774163376359317287 12633257 1 15286474526233111354 13878862 14 18264190457712443695 13944108 23 18411420600726641320 13965767 371 17968646237977474702 14142895 15 18412260654524076751 14251757 52 18408322177634431705 14251764 75 18263363757896142132 14344974 204 9653373958586254996 14537116 161 17060334090350869961 14565420 104 18040713641673429235 14931854 50 17846509157141970088 15183329 4 17346599656582768329 155225 6 18262523726791855285 15840311 113 18337393739278058319 17810953 82 18334858350577905372 19427546 62 18410292502034270683 20157964 124 18410855422101586875 20715895 44 18410855507800219640 20721686 146 17702368745889217512 21298829 104 18410292540909977077 21344244 181 11743829275647273813 23522609 53 17100584149260224604 270888 7 18338797939458164232 33532 11 9295278444930819025 3472631 163 18343303699406859207 34797466 226 18131074784519969591 397830 11 18187376441599242979 4073 2 18333733529573654187 444735 82 18339080390110408489 44555599 121 18057609768527941073 445580 126 18412255138541136416 465052 167 8286202759949546507 5312510 48 18412826902173961969 54583773 228 18341607145699034319 59682541 52 16773526507629792662 60111433 81 18129654352330292497 6438161 24 10159695777277746293 6898599 12 18201432636740192591 7808743 9 18194399133486228322 9849439 229 18339917216320111202 > 438.99 23.76 4.17 1.04 73.81 0.1 0.04 -25.05 -0.34 -7.39 -0.27 -1.41 -0.2 -0.41 > 850.999 > 266.4 > 2 5 10 $$$$