70672572 -OEChem-04242423333D 41 42 0 1 0 0 0 0 0999 V2000 -4.5067 0.2296 0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -0.4805 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 1.7379 -0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.2110 -0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4726 -0.9879 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 1.0030 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1061 -2.1857 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 0.3461 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 1.5817 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -0.7706 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.5839 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 1.7005 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -0.6515 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 0.7077 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 -0.4337 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 -0.3384 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.0342 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -0.7854 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 0.0134 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -0.7377 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -0.2874 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -0.8797 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 -0.3310 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 -1.3297 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 1.7201 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 1.5320 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 0.7129 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 -2.8713 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0093 -2.7366 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 -1.8758 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 2.4546 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -1.7442 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.6699 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -1.5370 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 0.2404 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -1.0979 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 0.3245 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -1.0158 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 0.4857 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 -0.0463 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 -1.2539 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 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 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 70672572 > 0.8 > 1 137 126 70 76 96 135 56 146 77 162 69 128 43 85 155 153 97 125 2 134 94 87 44 131 12 158 150 95 6 54 115 129 20 42 93 16 108 147 118 32 106 49 136 141 104 103 28 109 7 90 101 47 66 4 98 19 83 72 68 58 22 124 41 139 130 160 27 60 138 120 23 81 100 31 140 122 8 111 59 127 154 45 119 33 149 63 51 14 75 114 61 148 112 18 57 143 74 36 88 144 102 80 78 3 113 24 107 10 30 50 67 5 157 142 46 89 34 92 132 62 86 116 71 121 159 99 40 64 117 53 38 105 156 161 84 55 151 52 35 48 152 21 13 82 39 37 110 11 73 29 123 15 133 91 17 9 26 65 79 145 25 > 26 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.63 15 0.08 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 0.14 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.28 8 0.08 9 -0.15 > 6 > 5 1 1 acceptor 1 3 acceptor 1 7 hydrophobe 6 15 16 17 18 19 20 rings 6 8 9 10 11 12 13 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043660BC00000001 > 69.0615 > 25.372 > 10 15 17845922010397455018 10354089 29 14836121053402272410 10968037 39 18409731763645076061 11089746 13 16081090385113838958 11315181 36 18408045108444834121 11963148 33 18409161125870331730 12091667 2 17095526184600540881 12166972 35 17967535713721255557 12236239 1 17676203555100686682 12516196 113 18201718457590316320 12730499 353 17489870423976012390 13073987 5 16988570035667897650 13288520 33 18413108368866329209 13533116 47 15698005102759805174 13668630 136 18335141994260139775 13685833 64 18202004338844685467 13782708 43 17845940602762584414 13862211 1 18408603656030253835 14123256 34 18412270562053785947 1420 363 18060421317578949879 14251752 14 17313095324384291159 14251764 18 14261344774250242802 14251764 46 17988640792297881914 14341114 176 16845854602966118424 15183329 4 14634865340435246429 15716309 27 16487255469725395231 17844677 252 16845857879583287696 18222031 100 18334014982362877724 18927931 339 18060421318348921061 19489759 90 17894347766158700837 200 152 18342735204919579665 20281389 69 8574710195888401191 21033648 29 17059761226953267448 21150785 3 17603870026208686159 21267235 1 18341619230112277121 220451 1 17895193277599482115 22224240 67 16200425875767015710 2297311 6 18059582364732740648 23081809 10 16805318877472176905 23198884 109 15864068772071741663 23402539 116 17917990556095838133 23536379 177 15719390611950553345 23559900 14 18341044224286389705 2838139 119 14779265306792612831 293599 30 8214147352492791161 300161 21 15357699703947816608 3004659 81 18186801408784258148 3009799 131 18338224995411653725 335352 9 18410289208505647469 34797466 226 17274550910093379116 3545911 37 17346597470106583146 4325135 7 18411983581556730060 5104073 3 17773883003902201002 542803 24 15140961746607536516 59682541 35 18130781296582717338 59755656 215 18343580724533979847 59755656 520 12823291290977919612 636775 8 18337685194788905246 > 414.56 18.6 1.5 1.07 2.56 0.09 -0.11 -6.65 -1.7 -2.07 0.12 0.21 -0.01 1.03 > 872.046 > 233.8 > 2 5 10 $$$$