REMARK Name = BDB040992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.134 -2.761 -0.480 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.989 -1.912 -0.533 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.921 -0.532 -0.595 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.228 -0.103 -0.924 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.043 -1.155 -1.093 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.350 0.214 -0.399 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.370 -0.703 0.307 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.346 -2.221 -0.617 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.382 -2.126 -0.306 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.459 -2.677 -0.562 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.785 0.748 -1.761 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.904 -0.055 -2.911 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.337 0.491 -4.122 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.663 1.839 -4.192 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.080 2.358 -5.354 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.567 2.653 -3.073 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.133 2.110 -1.863 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.057 -3.373 -0.188 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.330 -3.636 -0.716 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.048 -4.755 -0.291 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.512 -5.602 0.677 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.265 -5.324 1.234 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.541 -4.207 0.811 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.737 -0.178 0.322 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.458 -0.820 0.003 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.067 0.969 1.000 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.239 1.646 1.600 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.502 1.360 0.993 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.984 2.143 2.052 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.328 2.546 2.091 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.181 2.162 1.044 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.701 1.397 -0.020 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.363 0.999 -0.050 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.860 3.385 3.227 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.939 3.645 4.195 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.910 2.793 3.861 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.314 4.598 2.807 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.728 -5.175 -0.145 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.152 -4.107 -1.069 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.734 1.295 -1.165 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -3.454 1.805 0.017 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 -4.345 2.909 -0.320 0.00 0.00 +0.090 C ATOM 43 C LIG 1 -5.309 3.180 0.835 0.00 0.00 +0.091 C ATOM 44 C LIG 1 -4.631 3.054 2.188 0.00 0.00 +0.251 C ATOM 45 F LIG 1 -5.104 4.027 3.014 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -4.976 1.877 2.773 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -3.127 3.154 2.113 0.00 0.00 +0.091 C ATOM 48 C LIG 1 -2.563 2.118 1.142 0.00 0.00 +0.090 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8