49835975 -OEChem-05032422213D 63 64 0 1 0 0 0 0 0999 V2000 6.3858 2.8593 -1.0593 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 1.1870 -1.1197 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 2.4588 0.6409 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -0.2473 1.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -2.3473 1.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -1.1567 -0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -2.0051 0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -1.9313 -1.7205 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2035 -1.8809 -0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8937 -0.5302 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2586 1.7355 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -2.6366 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 0.9103 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -1.2651 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 -0.5504 -3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9681 1.9489 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 3.1710 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2830 1.0515 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 -1.4558 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 -0.6338 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 -0.3853 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 1.4339 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 -1.1573 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 0.6620 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -1.6574 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 -0.7481 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.2610 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 0.6093 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 0.9408 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.4166 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 1.4538 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.8441 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.5389 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -2.9091 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 0.1350 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -0.0749 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -2.0197 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -2.8717 -3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -3.5858 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.4213 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 -0.8363 -4.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 0.4474 -3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -1.2450 -3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2941 2.4353 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2933 1.0017 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8589 2.5791 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 3.1341 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 3.7694 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9882 3.7137 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6167 0.0810 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 0.8820 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1776 1.6705 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 -0.8181 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 2.4366 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -2.8497 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 -2.1661 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 1.1210 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -2.5886 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -1.1965 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.3168 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 1.0227 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 -0.8358 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 2.5101 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 14 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 2 0 0 0 0 13 22 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 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 49835975 > 1 > 1 149 196 199 153 98 71 171 8 36 126 32 206 48 46 128 77 44 125 52 101 142 169 168 141 180 9 19 102 220 218 49 187 223 2 13 74 108 162 175 59 159 42 178 95 181 137 66 83 11 20 215 216 209 200 197 6 136 18 193 84 124 119 177 97 67 205 110 109 117 79 73 166 154 23 133 222 150 68 186 60 160 26 75 203 120 195 7 118 212 179 94 96 157 90 4 55 29 87 182 45 88 132 70 53 155 5 138 65 50 82 190 211 173 201 221 161 21 100 27 148 191 41 135 185 183 62 104 214 35 114 194 80 167 64 129 105 43 99 198 89 38 39 116 58 170 163 85 213 164 176 106 111 93 72 165 14 10 31 91 139 56 12 63 158 61 92 146 151 184 131 130 123 81 210 115 204 28 112 143 25 107 16 202 40 207 34 208 174 86 37 69 121 103 47 24 127 188 122 152 76 156 134 147 144 172 219 17 78 3 57 33 51 54 15 192 30 113 140 145 217 189 22 > 35 1 -0.34 11 0.14 13 -0.14 14 0.57 19 0.54 2 -0.34 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 1.16 4 -0.57 40 0.37 5 -0.57 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 9 0.36 > 11 > 9 1 12 hydrophobe 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 4 11 16 17 18 hydrophobe 6 13 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 02F86FC700000001 > 78.5309 > 45.672 > 10 15 17749108864456813849 10670039 82 17275112708272411696 10693767 8 13038918690039455836 10883706 17 11311759705164000420 10906281 52 18201727206834142755 11297750 10 16809246183042479874 11386260 185 15841543120134786328 11399510 152 13769021967699345972 11621639 208 17552645746719734829 11991303 11 17346308353982725031 12539765 74 18341051809652535679 12838863 1 14117252612069503484 13782708 43 8141790704398485033 13911987 19 17561366184224592755 14251757 52 18333167262960714952 14931854 50 14836404714190451379 14951699 99 18186801365934604005 15183329 4 16128658548076403336 15188451 53 9151178657974443842 15461852 350 18343578569509910487 15510800 12 7853581252848086936 15840311 113 18113620053701429255 17852330 162 14619648207820012928 17980427 23 18259700116939454767 2026 5 10519715478930515917 20642791 268 17530966912230447750 20721686 146 18408603638919184301 20771845 171 17988642935086416078 21033648 29 18341599451988515250 21344244 181 12966836966421422501 21344244 246 14620526588487280900 21344244 78 15936701371941527903 21521239 73 13398628351150843846 21585482 111 18040993999341613612 22149856 69 13623804965122492713 23559900 14 18118704123404102039 23576562 1 17844234336683444405 24771293 8 17168145684719976926 2747138 104 13190332449053287624 3418910 222 18202006513306816241 392239 28 14707485949600256578 394071 54 16660363705773687638 4058900 60 17846505781783316147 406291 66 10087649195415288912 4073 2 17894914035969453411 4112364 45 17676780845929077245 4169191 19 18336261263602802833 42767 46 13110962007210660676 504579 68 14045739288892202667 504843 32 18059852913281723519 5104073 3 15503245357141902627 5718773 13 10447930568128408784 57527293 21 17313370258812418314 58260988 393 13984928620664234462 59755656 215 15554445176281725011 6328613 192 18335420166744499689 9689198 14 18336270110913075130 > 615.02 24.25 2.99 2.21 9.55 0.72 1.66 25.26 -0.04 -0.57 0.81 -1.62 -1.2 0.06 > 1282.627 > 352.1 > 2 5 10 $$$$