REMARK Name = BDB030772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.666 0.323 -0.768 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.954 -0.098 -0.379 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.593 0.387 0.781 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.923 1.377 1.507 0.00 0.00 +0.051 A ATOM 5 N LIG 1 -2.538 1.965 2.607 0.00 0.00 -0.319 N ATOM 6 H LIG 1 -2.083 2.704 3.124 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 -3.795 1.652 3.025 0.00 0.00 +0.293 A ATOM 8 C LIG 1 -4.521 0.544 2.308 0.00 0.00 +0.206 A ATOM 9 O LIG 1 -5.745 0.237 2.876 0.00 0.00 -0.485 OA ATOM 10 C LIG 1 -6.496 -0.872 2.395 0.00 0.00 +0.231 C ATOM 11 C LIG 1 -6.912 -0.670 0.946 0.00 0.00 +0.063 C ATOM 12 C LIG 1 -5.847 -1.155 -0.041 0.00 0.00 +0.077 C ATOM 13 N LIG 1 -4.512 -1.147 0.553 0.00 0.00 -0.337 N ATOM 14 H LIG 1 -3.842 -1.703 0.036 0.00 0.00 +0.146 HD ATOM 15 O LIG 1 -4.294 2.260 3.971 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -0.657 1.831 1.133 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.947 -0.069 1.237 0.00 0.00 +0.084 A ATOM 18 C LIG 1 -0.039 1.306 -0.001 0.00 0.00 +0.025 A ENDROOT BRANCH 12 19 ATOM 19 C LIG 1 -6.057 -2.542 -0.619 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.681 -3.679 0.154 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -7.406 -3.087 -1.027 0.00 0.00 +0.005 C ENDBRANCH 12 19 BRANCH 1 22 ATOM 22 N LIG 1 -0.113 -0.185 -1.962 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.641 -0.962 -2.346 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 3.521 -0.075 -1.899 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.239 0.017 -1.501 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 1.246 -0.288 -2.364 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.530 -0.678 -3.665 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.320 -1.094 -4.814 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 2.859 -0.733 -4.001 0.00 0.00 +0.137 A ATOM 30 N LIG 1 3.857 -0.439 -3.145 0.00 0.00 -0.221 NA BRANCH 24 39 ATOM 31 C LIG 1 8.220 0.842 -0.742 0.00 0.00 +0.015 C ATOM 32 C LIG 1 6.929 0.090 -0.409 0.00 0.00 +0.073 C ATOM 33 C LIG 1 6.393 0.404 0.985 0.00 0.00 +0.257 C ATOM 34 F LIG 1 5.914 -0.757 1.528 0.00 0.00 -0.205 F ATOM 35 F LIG 1 7.411 0.774 1.808 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.279 1.431 1.056 0.00 0.00 +0.073 C ATOM 37 C LIG 1 5.727 2.848 0.693 0.00 0.00 +0.015 C ATOM 38 C LIG 1 4.105 0.958 0.196 0.00 0.00 +0.117 C ATOM 39 N LIG 1 4.529 0.196 -0.978 0.00 0.00 -0.299 N ATOM 40 C LIG 1 5.877 0.344 -1.497 0.00 0.00 +0.117 C ENDBRANCH 24 39 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 4