REMARK Name = BDB005969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.524 -0.482 -1.403 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -5.385 0.243 -0.212 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -4.152 0.318 0.439 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -3.013 -0.282 -0.117 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.679 -0.212 0.595 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.523 -0.374 -0.300 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.588 -1.112 -1.473 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.933 -1.654 -1.916 0.00 0.00 +0.131 C ATOM 9 O LIG 1 0.407 -1.359 -2.160 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.134 -0.971 -1.327 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.388 -1.080 -1.957 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.605 -1.139 1.806 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.541 -2.536 1.671 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.472 -3.361 2.797 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.469 -2.798 4.070 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.381 -3.814 5.455 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.535 -1.417 4.228 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.603 -0.591 3.102 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 0.772 0.158 0.169 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.798 -0.936 0.490 0.00 0.00 +0.023 C ATOM 21 C LIG 1 3.050 -0.354 1.152 0.00 0.00 +0.008 C ATOM 22 C LIG 1 3.495 1.003 0.564 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.872 1.257 -0.821 0.00 0.00 +0.008 C ATOM 24 C LIG 1 1.341 1.232 -0.779 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 5.039 1.276 0.613 0.00 0.00 +0.069 C ATOM 26 C LIG 1 5.611 0.929 1.999 0.00 0.00 +0.042 C BRANCH 25 27 ATOM 27 C LIG 1 5.870 0.664 -0.565 0.00 0.00 +0.025 C ATOM 28 C LIG 1 5.779 -0.862 -0.719 0.00 0.00 +0.034 C ATOM 29 C LIG 1 6.649 -1.353 -1.872 0.00 0.00 +0.160 C ATOM 30 O LIG 1 8.003 -0.944 -1.702 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 8.128 0.476 -1.689 0.00 0.00 +0.160 C ATOM 32 C LIG 1 7.363 1.066 -0.512 0.00 0.00 +0.034 C ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 O LIG 1 5.187 2.708 0.468 0.00 0.00 -0.388 OA ATOM 34 H LIG 1 4.788 3.135 1.245 0.00 0.00 +0.210 HD ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 36 ATOM 35 C LIG 1 -6.971 -1.385 -3.072 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -6.785 -0.556 -1.933 0.00 0.00 -0.491 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 O LIG 1 -6.443 0.835 0.431 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.984 1.951 -0.294 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -6.526 3.233 0.395 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -8.504 1.837 -0.251 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 8