REMARK Name = BDB027339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.301 0.290 -0.693 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.515 -0.474 0.160 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.289 -1.856 0.130 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.607 -2.503 -0.657 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.370 -1.747 -1.472 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.245 -0.363 -1.512 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.339 -2.480 -2.305 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.252 -3.415 -1.754 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -4.144 -4.098 -2.602 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.138 -3.859 -3.969 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -4.995 -4.517 -4.760 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.256 -2.948 -4.527 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.362 -2.264 -3.700 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 -3.300 -3.684 -0.266 0.00 0.00 +0.372 C ATOM 15 F LIG 1 -3.539 -2.558 0.464 0.00 0.00 -0.204 F ATOM 16 F LIG 1 -4.303 -4.548 0.082 0.00 0.00 -0.204 F ENDBRANCH 8 14 ENDBRANCH 5 7 BRANCH 2 17 ATOM 17 N LIG 1 1.473 0.112 0.984 0.00 0.00 -0.327 N ATOM 18 C LIG 1 2.667 0.708 0.335 0.00 0.00 +0.129 C ATOM 19 C LIG 1 4.004 0.086 0.856 0.00 0.00 +0.064 C ATOM 20 C LIG 1 4.069 0.268 2.400 0.00 0.00 +0.028 C ATOM 21 C LIG 1 2.704 0.408 3.083 0.00 0.00 +0.021 C ATOM 22 C LIG 1 1.607 -0.367 2.367 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 4.030 -1.368 0.559 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 3.115 -1.763 0.772 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 4.137 -1.521 -0.446 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 5.203 0.801 0.153 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 6.581 0.258 0.550 0.00 0.00 +0.371 C ATOM 28 F LIG 1 6.828 -0.926 -0.062 0.00 0.00 -0.206 F ATOM 29 F LIG 1 7.521 1.125 0.066 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 5.137 2.221 0.396 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 5.979 2.597 0.066 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 2 17 BRANCH 1 32 ATOM 32 C LIG 1 -0.301 1.801 -0.693 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -4.337 3.617 1.268 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.005 3.172 1.241 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -2.022 3.106 2.211 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -0.977 2.598 1.592 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -1.242 2.326 0.276 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.536 2.689 0.029 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -3.212 2.599 -1.129 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -4.478 3.041 -0.976 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -5.071 3.530 0.135 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -4.947 4.125 2.409 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -4.484 3.839 3.265 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -5.954 4.033 2.368 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 10