REMARK Name = BDB016649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.641 -2.495 0.433 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.605 -2.237 1.365 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.335 -2.122 0.780 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.162 -2.264 -0.647 0.00 0.00 +0.063 A ATOM 5 C LIG 1 1.826 -2.119 -0.903 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.095 -2.150 -2.015 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 -0.257 -2.571 -1.796 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.992 -1.749 -0.715 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.480 -0.423 -1.192 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.524 0.437 0.024 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.628 1.922 -0.235 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.726 2.436 0.462 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.060 3.773 0.439 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -2.249 4.615 -0.323 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -1.141 4.118 -1.033 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -2.614 6.296 -0.400 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.393 1.419 1.131 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.227 1.532 1.690 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -0.822 2.757 -0.992 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.219 0.055 0.757 0.00 0.00 +0.079 C ATOM 21 C LIG 1 -2.783 0.187 0.923 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.163 -0.881 1.377 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.106 -1.464 0.521 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.276 -1.853 0.319 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.146 -2.519 -1.593 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.142 -1.879 1.352 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.414 -2.629 -0.983 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.078 0.543 2.194 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -0.611 -0.134 3.297 0.00 0.00 +0.044 A ATOM 30 C LIG 1 -0.445 0.415 4.563 0.00 0.00 +0.131 A ATOM 31 CL LIG 1 -1.098 -0.365 5.944 0.00 0.00 -0.062 Cl ATOM 32 N LIG 1 0.190 1.570 4.824 0.00 0.00 -0.224 NA ATOM 33 C LIG 1 0.703 2.198 3.754 0.00 0.00 +0.131 A ATOM 34 CL LIG 1 1.508 3.671 4.106 0.00 0.00 -0.062 Cl ATOM 35 C LIG 1 0.600 1.744 2.446 0.00 0.00 +0.044 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 7.313 -2.535 2.168 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.011 -2.627 0.993 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.943 -2.868 0.055 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.778 -2.929 0.566 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.733 -0.547 -1.949 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.957 0.637 -2.840 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.089 1.606 -2.597 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.162 0.651 -3.751 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5