REMARK Name = BDB007127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.220 -3.527 2.554 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -2.177 -2.762 1.277 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.007 -2.418 0.531 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.417 -1.704 -0.597 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.494 -1.227 -1.546 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.867 -1.480 -1.340 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.304 -2.178 -0.212 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.798 -1.611 -0.538 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.371 -2.659 0.719 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.271 -2.259 0.587 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.721 -2.344 0.932 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.747 -2.465 0.029 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.648 -1.591 -0.541 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.311 -0.694 -0.863 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.081 -3.415 0.728 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.080 -1.706 -0.305 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.683 -2.908 -1.041 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.764 -0.408 -0.702 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.351 0.405 0.283 0.00 0.00 +0.009 A ATOM 20 C LIG 1 6.980 1.617 -0.047 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.007 2.015 -1.391 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.423 1.222 -2.378 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.805 0.020 -2.038 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 7.610 2.461 1.048 0.00 0.00 +0.013 C ATOM 25 C LIG 1 6.909 3.814 1.185 0.00 0.00 +0.012 C ATOM 26 C LIG 1 9.113 2.646 0.823 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.631 -0.964 -1.553 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.186 0.363 -1.093 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -5.569 0.596 -1.147 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.105 1.814 -0.724 0.00 0.00 +0.140 A ATOM 31 C LIG 1 -5.258 2.845 -0.306 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 -5.866 4.396 0.142 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -3.880 2.631 -0.260 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -3.347 1.397 -0.647 0.00 0.00 +0.007 A BRANCH 30 35 ATOM 35 O LIG 1 -7.464 1.970 -0.824 0.00 0.00 -0.476 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.122 1.798 0.441 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -9.360 2.690 0.411 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -8.543 0.346 0.686 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -8.358 -0.618 -0.040 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -9.160 0.172 1.876 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -9.373 -0.785 1.893 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10