REMARK Name = BDB007132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.195 -4.189 -2.346 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.876 -3.443 -1.095 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.603 -2.905 -0.730 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.744 -2.291 0.515 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.665 -1.666 1.163 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.580 -1.658 0.525 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.744 -2.249 -0.729 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.067 -2.441 0.894 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.337 -2.887 -1.355 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.764 -3.139 -0.073 0.00 0.00 +0.020 A ATOM 11 C LIG 1 5.215 -3.464 0.042 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.055 -2.242 -1.437 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.894 -1.185 -1.154 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.508 -0.378 -0.683 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.325 -3.120 -2.249 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.141 -0.989 -1.877 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -5.210 -2.000 -1.451 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.598 0.450 -1.700 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -5.149 0.907 -0.488 0.00 0.00 +0.051 A ATOM 20 C LIG 1 -5.537 2.239 -0.338 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -5.334 3.138 -1.384 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -4.779 2.705 -2.587 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.414 1.369 -2.744 0.00 0.00 +0.006 A BRANCH 20 24 ATOM 24 O LIG 1 -6.066 2.779 0.801 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 -6.899 1.930 1.603 0.00 0.00 +0.167 C ATOM 26 C LIG 1 -8.142 2.741 1.968 0.00 0.00 +0.051 C ATOM 27 C LIG 1 -6.138 1.533 2.864 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 3.618 -1.951 2.158 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 3.792 -0.447 2.204 0.00 0.00 -0.024 A ATOM 30 C LIG 1 4.196 0.297 1.083 0.00 0.00 +0.052 A ATOM 31 C LIG 1 4.383 1.678 1.175 0.00 0.00 +0.140 A ATOM 32 C LIG 1 4.138 2.341 2.381 0.00 0.00 +0.083 A ATOM 33 CL LIG 1 4.286 4.054 2.513 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.756 1.613 3.506 0.00 0.00 +0.024 A ATOM 35 C LIG 1 3.595 0.227 3.420 0.00 0.00 +0.007 A BRANCH 31 36 ATOM 36 O LIG 1 4.726 2.355 0.032 0.00 0.00 -0.476 OA BRANCH 36 37 ATOM 37 C LIG 1 6.147 2.594 -0.045 0.00 0.00 +0.278 C ATOM 38 C LIG 1 6.782 1.555 -0.960 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 6.369 3.988 -0.635 0.00 0.00 +0.346 C ATOM 40 O LIG 1 7.462 4.440 -0.944 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 5.224 4.698 -0.785 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 4.458 4.165 -0.479 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 11