REMARK Name = BDB007271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.305 1.026 1.511 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.105 0.602 0.189 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -2.853 0.157 -0.241 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.790 0.064 0.663 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.423 -0.478 0.261 0.00 0.00 +0.142 C ATOM 6 N LIG 1 0.640 0.328 0.903 0.00 0.00 -0.260 N ATOM 7 C LIG 1 0.526 0.642 2.269 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -0.821 0.368 2.930 0.00 0.00 +0.132 C ATOM 9 O LIG 1 1.448 1.054 2.977 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -1.985 0.470 1.987 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.239 0.938 2.411 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.293 -1.993 0.501 0.00 0.00 -0.022 A ATOM 13 C LIG 1 0.715 -2.554 1.307 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.810 -3.938 1.491 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.098 -4.785 0.867 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.019 -6.486 1.094 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.096 -4.261 0.054 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.189 -2.878 -0.132 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.822 0.665 0.145 0.00 0.00 +0.037 A ATOM 20 C LIG 1 2.632 1.748 0.507 0.00 0.00 +0.024 A ATOM 21 C LIG 1 3.774 2.090 -0.230 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.144 1.365 -1.368 0.00 0.00 -0.027 A ATOM 23 C LIG 1 3.347 0.276 -1.733 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.201 -0.059 -0.995 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 5.416 1.748 -2.106 0.00 0.00 +0.100 C ATOM 26 C LIG 1 5.373 1.480 -3.614 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 N LIG 1 6.542 1.068 -1.489 0.00 0.00 -0.309 N ATOM 28 H LIG 1 6.358 0.218 -0.974 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 7.828 1.537 -1.598 0.00 0.00 +0.210 C ATOM 30 O LIG 1 8.135 2.548 -2.220 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 8.856 0.696 -0.891 0.00 0.00 +0.109 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 33 ATOM 32 C LIG 1 -5.702 2.166 3.068 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.552 1.496 1.825 0.00 0.00 -0.491 OA ENDBRANCH 1 33 BRANCH 2 34 ATOM 34 O LIG 1 -5.085 0.668 -0.771 0.00 0.00 -0.486 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.150 -0.268 -0.540 0.00 0.00 +0.167 C ATOM 36 C LIG 1 -5.973 -1.443 -1.496 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -7.465 0.451 -0.816 0.00 0.00 +0.051 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7