REMARK Name = BDB022579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 -0.361 1.032 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.829 0.873 0.620 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.990 1.986 0.528 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.373 1.882 0.828 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.937 0.664 1.234 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.098 -0.457 1.332 0.00 0.00 +0.033 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.372 0.565 1.543 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.826 0.157 2.805 0.00 0.00 +0.131 A ATOM 9 F LIG 1 1.948 -0.138 3.777 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.184 0.058 3.096 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.127 0.367 2.118 0.00 0.00 +0.008 A ATOM 12 C LIG 1 4.713 0.777 0.842 0.00 0.00 -0.033 A ATOM 13 C LIG 1 3.338 0.875 0.568 0.00 0.00 +0.016 A BRANCH 12 14 ATOM 14 C LIG 1 5.737 1.106 -0.225 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 N LIG 1 6.587 -0.040 -0.582 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 7.698 0.360 -1.473 0.00 0.00 +0.113 C ATOM 17 C LIG 1 7.436 0.055 -2.955 0.00 0.00 +0.175 C ATOM 18 O LIG 1 7.209 -1.336 -3.214 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 6.665 -2.037 -2.086 0.00 0.00 +0.175 C ATOM 20 C LIG 1 5.799 -1.135 -1.194 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 7 BRANCH 2 21 ATOM 21 N LIG 1 -3.201 0.906 0.300 0.00 0.00 -0.326 N ATOM 22 C LIG 1 -4.031 1.967 0.911 0.00 0.00 +0.120 C ATOM 23 C LIG 1 -4.223 3.216 0.015 0.00 0.00 +0.103 C ATOM 24 N LIG 1 -4.603 2.883 -1.372 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 -3.600 1.965 -1.949 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -3.485 0.659 -1.133 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 -4.814 4.093 -2.210 0.00 0.00 +0.198 C BRANCH 27 28 ATOM 28 C LIG 1 -3.660 5.065 -2.534 0.00 0.00 +0.402 C ATOM 29 F LIG 1 -2.668 4.458 -3.221 0.00 0.00 -0.169 F ATOM 30 F LIG 1 -3.124 5.604 -1.417 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -4.110 6.089 -3.298 0.00 0.00 -0.169 F ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 2 21 BRANCH 1 34 ATOM 32 O LIG 1 -0.837 -3.241 1.796 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -1.913 -2.733 1.512 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -2.170 -1.439 1.140 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -3.124 -1.149 0.936 0.00 0.00 +0.155 HD BRANCH 33 36 ATOM 36 C LIG 1 -3.154 -3.553 1.588 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -3.857 -4.066 0.419 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -4.967 -4.810 0.595 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.474 -5.104 1.960 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.489 -5.766 2.129 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.734 -4.587 2.994 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -5.069 -4.801 3.927 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.598 -3.835 2.823 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.306 -3.771 -0.941 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -2.003 -4.114 -1.067 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.410 -2.451 -1.241 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.976 -4.433 -1.921 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 33 36 ENDBRANCH 1 34 TORSDOF 9