69992931 -OEChem-03282408083D 63 64 0 1 0 0 0 0 0999 V2000 -4.2821 0.3775 2.5598 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -0.7313 2.1156 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.0099 3.4060 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -0.7266 2.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 1.5036 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 3.0424 -2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 0.7540 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -1.3844 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 -2.5764 1.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 2.7024 0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -0.5876 0.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9350 -1.3490 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -0.5123 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -1.2794 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 0.2615 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -2.1440 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.6852 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -2.1988 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 2.9705 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -3.0417 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 -1.3909 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -3.0766 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -2.2686 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -1.4260 -2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -3.9161 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 -2.3060 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 2.7607 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 2.4816 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 1.6674 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 3.0333 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 1.4050 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 2.7706 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 1.9566 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 0.5336 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.3774 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -0.8975 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -1.5265 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -0.0693 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 1.0143 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -0.4304 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -0.1814 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 0.2445 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 1.3092 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -3.1652 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -1.6900 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 3.6968 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 3.3823 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -3.0429 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -3.1178 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -0.7254 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -3.7323 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.7909 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -4.6041 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -3.3180 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -4.5348 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 2.5188 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 -3.1124 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 -2.4682 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 -1.3593 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 1.1955 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 3.6730 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 3.2002 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 1.7637 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 27 2 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 40 1 0 0 0 0 9 14 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 69992931 > 1.6 > 1 121 113 156 178 130 222 220 175 75 207 124 81 58 63 149 122 189 115 129 168 44 136 213 25 46 114 147 7 42 34 196 203 28 202 52 2 74 183 54 150 94 179 204 208 158 83 43 64 164 167 47 148 57 127 195 174 160 125 29 159 198 78 119 86 138 8 190 186 73 24 126 109 184 131 35 128 217 146 143 194 49 111 218 53 205 56 142 13 120 162 180 176 87 72 155 219 123 140 95 15 199 206 12 38 30 225 79 224 80 27 144 177 77 215 151 133 157 33 185 165 9 117 21 60 211 110 153 152 102 92 16 98 88 19 107 200 82 112 221 85 101 188 48 154 116 135 216 141 69 70 40 96 171 66 187 97 55 105 106 223 62 170 192 89 84 39 68 61 118 100 137 169 197 14 59 201 212 103 210 166 50 182 181 145 31 99 20 132 91 108 71 32 5 51 76 172 36 139 6 90 93 161 173 37 26 209 134 3 163 214 11 193 22 65 67 23 104 41 10 4 191 18 17 45 > 44 1 -0.34 10 -0.73 11 0.36 12 0.27 14 0.57 16 0.41 17 0.57 18 -0.14 19 0.36 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 0.14 27 0.54 28 0.09 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 1.16 39 0.37 4 -0.57 40 0.36 48 0.37 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 56 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.9 9 -0.8 > 13 > 11 1 10 donor 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 6 18 20 21 22 23 24 rings 6 28 29 30 31 32 33 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 042C01E300000001 > 82.2693 > 55.826 > 11582403 64 16882704546509059533 12156800 1 16680831007165965349 12422481 6 18127997315856116435 12788726 201 17844256339573717253 13583140 156 17604150332996678573 1361 2 17979629044852759549 13642711 20 16305678580641127101 14117953 113 17979064986301618205 14840074 17 18266761223615094785 15001296 14 18125163985237482789 16728300 4 16597292140595864019 17921350 177 18190191100443671786 20764821 26 18338803290644595767 3027735 51 18271517663471974751 3052486 1 18413102845295910838 35225 105 17489318528624813169 463206 1 18264776638901401585 469060 322 18408321082064297679 > 640.35 9.65 4.94 2.44 8.23 0.2 -1.51 0.87 -2.49 -3.01 1.58 -1.35 -0.14 -2.11 > 1341.832 > 361.7 > 2 5 10 $$$$