60159319 -OEChem-04242413323D 71 74 0 1 0 0 0 0 0999 V2000 2.7079 1.4486 2.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 0.7852 -2.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 0.7464 2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 2.4283 2.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 2.1541 0.6269 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0418 1.1490 -1.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 0.1599 0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 2.1704 -1.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1207 2.8647 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.3107 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 3.6566 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 2.7764 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 1.3083 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 0.3183 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 1.8596 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -0.6078 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 0.9061 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.2422 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9686 -0.7261 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 -2.6861 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 0.5699 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -1.0397 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.6660 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 -1.0785 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -0.3841 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 -1.9938 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -3.1823 -1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 -2.2041 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -3.9332 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4394 -0.2810 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 -2.2027 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7242 -0.6078 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 -2.5295 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9247 -1.7320 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 2.9919 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 3.5347 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6105 2.1331 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 0.8766 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 0.4859 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 4.0887 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 4.4927 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 2.0055 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 3.3989 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 0.9971 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -0.2746 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 2.3501 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 2.6398 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.1294 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 -1.3609 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 0.2146 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 1.5012 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 -1.6358 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 -0.2333 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 1.5621 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -1.3161 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 -0.0761 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -2.9838 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -2.3447 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -3.6683 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 -3.9109 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2599 -1.8955 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -1.3653 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -3.0072 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 -4.4390 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 -3.6442 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1196 -4.6711 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2969 0.5989 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 -2.8446 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5682 0.0133 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9974 -3.4071 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9250 -1.9870 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 26 2 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 60159319 > 1.4 > 1 27 183 122 198 104 91 200 203 131 47 169 66 17 50 165 193 109 79 28 80 126 78 208 72 18 86 128 164 150 89 69 144 156 142 92 192 187 99 106 81 74 82 98 57 181 145 73 141 34 163 204 196 65 11 202 171 205 140 70 95 154 116 23 184 105 152 209 49 102 12 158 149 22 173 174 6 101 112 115 108 44 117 85 170 178 176 133 167 77 53 199 197 94 10 190 39 36 125 76 191 166 111 136 160 186 123 38 67 107 207 162 124 157 121 146 59 172 155 63 120 119 96 177 35 143 71 100 97 40 55 130 135 46 62 147 137 48 64 206 113 138 88 161 83 168 195 19 139 175 41 26 201 127 13 52 20 182 148 56 37 194 9 129 84 43 21 118 159 151 103 45 3 60 134 189 29 61 5 180 51 54 185 14 2 68 75 132 93 30 188 58 87 32 42 114 110 25 153 15 8 24 7 4 33 90 179 16 31 > 38 1 1.45 10 0.36 12 0.36 13 0.57 14 0.3 15 0.3 16 0.27 17 0.27 18 -0.01 19 0.41 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 -0.15 26 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.65 5 -0.85 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 8 0.06 > 9.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 4 20 27 28 29 hydrophobe 6 18 21 22 23 25 26 rings 6 24 30 31 32 33 34 rings 6 5 8 9 10 11 12 rings 6 6 7 14 15 16 17 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F55700000001 > 83.5541 > 45.69 > 10 15 16558190540133669009 10928967 22 18197193890312778966 10951579 204 15575530520017027783 10981352 41 18410289233199498975 11181472 205 18113624525807708357 11399939 17 18129100206848097542 11607047 141 18337965562170403489 117089 54 18336552599439491670 11954058 11 18408606976135081748 12013929 27 17899140413281885702 12422481 6 14691719906588699228 12522641 33 17897175834968377900 12522641 68 16742865779723778020 13008946 119 17762616592407160200 13103583 49 16128073591454576780 131258 43 18408893923528362580 13383661 66 18056486045990760166 13533116 47 18262800795527531433 1361 87 17095820900840223739 13673619 4 18410855421932405104 13690498 29 17676203533662806517 13782708 43 18341045237798217258 14251764 30 18336548205803472662 14675020 138 16200164200884867535 14747281 78 9295289430607804703 14931854 50 15791732975184171931 15183329 4 13334726939290499071 15669420 48 17167867482898391942 19438510 23 10159695785588268437 20505436 4 16986023777160490440 20715895 44 10303807696809851198 21304303 282 9510586988777194076 21987483 16 17200498905136741655 22864921 267 18342461448146812803 24893989 43 17606681602249124475 255183 451 18261115175071153124 3504750 166 18342173380954277127 3886686 26 17553217510430317897 4112364 45 15267052658171395954 4330586 98 18187365377716275702 474113 269 18343294886988445247 4756326 101 13335317433101610854 5372103 7 10881694511415766446 57359948 33 13552009153889314031 57816373 69 18336545027527498525 86090 222 18113892784135567795 9831232 110 18333446543499443431 9980921 177 11239726219594364574 9980921 221 16009296623355839583 > 671 24.53 4.18 2.16 37.67 0.31 0.02 29.37 2.41 -6.81 -1.49 -1.48 -1.19 1.91 > 1400.463 > 382.8 > 2 5 10 $$$$