REMARK Name = BDB025165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.674 -0.199 -1.122 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.693 0.612 -0.525 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.161 1.878 0.076 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.567 2.896 -1.003 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.153 2.561 1.015 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.391 1.532 1.821 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.661 0.651 0.847 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.333 0.231 1.065 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.496 0.533 2.110 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.641 -0.084 1.862 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -0.563 -0.801 0.678 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.693 -0.591 0.143 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.325 -1.007 -1.031 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.648 -0.593 -1.236 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.334 0.205 -0.311 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.835 0.161 -1.300 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.646 -1.582 0.089 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.247 -0.905 -1.154 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.276 -1.795 -1.867 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.741 -2.986 -1.025 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.567 -3.852 -0.556 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.310 -3.052 -0.187 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.460 -1.002 -2.382 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.760 -0.959 -3.567 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.175 -0.350 -1.446 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.867 -0.401 -0.513 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.267 -2.306 -1.979 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.255 -1.461 -1.430 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.847 -0.003 2.748 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 -2.947 0.845 2.162 0.00 0.00 +0.071 A ATOM 31 N LIG 1 -4.005 0.203 1.609 0.00 0.00 -0.153 NA ATOM 32 N LIG 1 -5.026 0.918 1.046 0.00 0.00 -0.145 NA ATOM 33 C LIG 1 -4.990 2.275 1.041 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -3.904 2.956 1.579 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -2.865 2.229 2.149 0.00 0.00 +0.027 A BRANCH 33 36 ATOM 36 C LIG 1 -6.135 3.037 0.409 0.00 0.00 +0.436 C ATOM 37 F LIG 1 -5.837 3.484 -0.844 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -6.472 4.153 1.122 0.00 0.00 -0.164 F ATOM 39 F LIG 1 -7.285 2.317 0.294 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7