46324782 -OEChem-04262423473D 62 65 0 1 0 0 0 0 0999 V2000 6.7250 -1.5144 -0.2084 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -3.4187 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.3668 -2.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -1.0800 -0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 0.1431 -0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -1.3662 1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 0.4630 -0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8835 1.7676 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 0.0765 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -0.9282 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 2.1911 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -0.6952 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.0998 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -0.5235 -1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 1.3787 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 2.4874 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -2.3535 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 2.3096 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 1.0218 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 0.2293 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 0.6217 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -2.4174 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 0.6698 -2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -1.3402 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 3.4969 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 1.0460 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -0.9639 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 -1.2241 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 3.8562 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 3.4783 2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 -3.7818 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 -2.3163 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 -2.5805 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 0.6351 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 1.6598 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 2.5693 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.2394 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -1.8851 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 2.3129 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 1.4260 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.3803 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 1.5664 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 0.8755 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 1.3096 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -2.2803 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 4.3068 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4853 3.7833 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 3.3992 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 1.9795 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -1.6446 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 -0.8509 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 4.3807 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 4.4383 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 3.8247 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 3.1632 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 4.0741 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 4.1098 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 -3.6995 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 -4.3497 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -4.3101 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -2.8796 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 -3.3486 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 13 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 25 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 28 2 0 0 0 0 13 19 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 32 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 46324782 > 1 > 1 121 57 110 30 139 13 104 54 27 73 76 114 113 184 123 146 28 2 158 143 97 150 164 108 84 132 130 94 186 52 120 107 9 70 165 55 173 17 93 185 42 21 43 162 174 99 157 191 31 126 131 58 106 90 169 39 182 51 111 122 45 159 128 4 78 144 141 29 109 161 125 96 72 175 85 77 102 170 69 23 142 156 129 172 75 81 168 167 187 127 92 177 151 118 180 11 71 136 153 105 7 22 68 140 98 5 188 48 38 100 74 24 89 10 166 26 34 189 86 56 66 87 63 145 88 33 61 115 160 65 46 155 163 152 80 138 112 44 25 36 101 59 14 53 50 116 149 40 133 60 95 64 19 179 20 32 79 82 117 147 16 41 137 37 62 134 190 181 15 119 49 103 154 83 183 18 12 67 176 124 8 148 6 178 47 171 91 135 3 35 > 40 1 -0.08 10 0.44 12 -0.14 13 0.18 14 -0.14 15 -0.15 16 -0.14 17 0.63 18 -0.14 19 -0.15 2 -0.57 20 0.09 21 0.54 22 0.39 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.14 31 0.06 32 -0.15 33 -0.11 4 -0.48 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.63 61 0.15 62 0.15 7 0.48 9 0.12 > 8 > 9 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 12 28 32 33 rings 6 14 20 23 24 26 27 rings 6 4 6 9 13 17 22 rings 6 9 13 15 16 18 19 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C2DC2E00000001 > 80.7397 > 45.701 > 10169797 241 17168413867490176098 10319926 262 18342189825155341870 10369192 42 15122401007078787317 10928967 22 16515399668751068034 10930396 42 18200029685608987947 11399510 152 18270397316894464834 11607047 74 17403456270729187125 11693224 71 17832702371470707549 12422481 6 18337669694647176942 12655364 131 17975395946323456527 13103583 49 18187089424948538663 13690498 29 8502361214495444737 14118638 360 18340198717572553358 14950920 106 18335421278792680928 15320294 125 17969232127045184221 15361156 5 15864072044204293503 15484559 13 13961377974233058907 15513586 35 16411799456659698992 15669420 48 10663229242719517061 15799311 1 17240779375643486718 16067690 210 18342174444914774768 16708801 149 17060062471802137616 16993427 108 18121221146080792131 1768 210 13398620645768583091 17780758 139 18260547814312503239 19246450 95 17827074000652211909 19438510 23 16915948344909692169 21033648 29 17631746971453456309 2260408 40 18187080685682199564 23522609 53 17605866671391488500 2748736 6 13398620655007708554 2838139 119 13830139364715269094 3117164 225 18336542720919128940 312425 54 18333731312694516504 312425 83 10015322229095822385 3663271 9 18410854395609340426 4169191 19 14691987225311420794 474113 269 17168441441227611083 484985 159 17894342273038331263 5104073 3 18409721868678658068 563151 74 17488460780442742935 7237137 82 8142077667636615383 7918774 8 16081370718109296542 9981440 41 17774442677470704615 999808 66 17313944088065433026 > 656.29 19.42 4.43 2.65 25.88 0.88 -0.48 0.73 14 -3.3 2.72 -0.6 0.24 -1.14 > 1399.463 > 367.6 > 2 5 10 $$$$