REMARK Name = BDB027294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.959 -0.604 1.125 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.260 -1.222 0.792 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.177 -2.363 -0.011 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.969 -2.919 -0.477 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.135 -2.332 -0.131 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.159 -1.184 0.662 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.355 -2.984 -0.652 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.572 -2.969 0.054 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.705 -3.596 -0.464 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.847 -3.562 0.237 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.656 -4.251 -1.686 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.748 -4.851 -2.178 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.471 -4.293 -2.405 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.331 -3.666 -1.889 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.480 -0.676 1.218 0.00 0.00 -0.327 N ATOM 16 C LIG 1 1.988 0.387 0.306 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.408 0.084 -0.286 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.377 -0.129 0.903 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.757 -0.862 2.102 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.476 -1.614 1.754 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.357 -1.175 -1.078 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 4.254 -1.433 -1.480 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.669 -1.102 -1.828 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.837 1.289 -1.193 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.255 1.178 -1.769 0.00 0.00 +0.371 C ATOM 26 F LIG 1 6.169 1.331 -0.776 0.00 0.00 -0.206 F ATOM 27 F LIG 1 5.472 2.205 -2.633 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 3.691 2.533 -0.475 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 4.585 2.841 -0.229 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -1.006 0.599 2.043 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -2.254 4.609 -0.384 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.438 3.509 0.471 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -3.521 3.071 1.208 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -3.085 2.001 1.838 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.791 1.697 1.501 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.352 2.666 0.641 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -0.138 2.789 0.082 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -0.077 3.875 -0.712 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -1.052 4.768 -0.985 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -3.251 5.538 -0.655 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.185 5.193 -0.464 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.093 6.022 -1.528 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9