REMARK Name = BDB022328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 0.664 0.489 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.616 0.938 0.275 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.489 0.024 -0.357 0.00 0.00 +0.021 A ATOM 4 C LIG 1 2.929 0.349 -0.562 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.653 -0.521 -1.279 0.00 0.00 +0.093 A ATOM 6 C LIG 1 3.126 -1.794 -1.813 0.00 0.00 +0.253 A ATOM 7 N LIG 1 1.808 -2.103 -1.526 0.00 0.00 -0.311 N ATOM 8 C LIG 1 1.273 -3.362 -2.020 0.00 0.00 +0.152 C ATOM 9 O LIG 1 3.886 -2.515 -2.459 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 0.968 -1.199 -0.811 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -0.379 -1.496 -0.562 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.214 -0.585 0.095 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.521 1.619 1.178 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -1.092 2.540 1.171 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 -5.088 0.930 1.024 0.00 0.00 +0.253 A ATOM 16 N LIG 1 -3.756 0.823 0.807 0.00 0.00 -0.194 NA ATOM 17 C LIG 1 -2.925 1.732 1.350 0.00 0.00 +0.147 A ATOM 18 C LIG 1 -3.425 2.763 2.139 0.00 0.00 +0.099 A ATOM 19 CL LIG 1 -2.425 3.961 2.865 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 -4.790 2.805 2.308 0.00 0.00 +0.138 A ATOM 21 N LIG 1 -5.642 1.912 1.767 0.00 0.00 -0.217 NA BRANCH 15 25 ATOM 22 C LIG 1 -6.258 -3.025 -1.544 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -6.466 -1.821 -0.704 0.00 0.00 +0.061 A ATOM 24 N LIG 1 -5.421 -1.092 -0.312 0.00 0.00 -0.169 NA ATOM 25 N LIG 1 -5.949 -0.070 0.431 0.00 0.00 -0.202 N ATOM 26 C LIG 1 -7.337 -0.175 0.501 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -8.221 0.769 1.230 0.00 0.00 +0.066 C ATOM 28 C LIG 1 -7.679 -1.296 -0.226 0.00 0.00 +0.048 A ENDBRANCH 15 25 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 29 ATOM 29 N LIG 1 3.405 1.523 0.029 0.00 0.00 -0.334 N ATOM 30 H LIG 1 3.095 1.552 1.001 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 4.787 2.057 -0.023 0.00 0.00 +0.137 C ATOM 32 C LIG 1 5.112 2.565 -1.431 0.00 0.00 +0.036 C BRANCH 31 33 ATOM 33 C LIG 1 5.876 1.208 0.599 0.00 0.00 +0.171 A ATOM 34 N LIG 1 6.872 0.624 -0.088 0.00 0.00 -0.153 NA ATOM 35 N LIG 1 7.503 -0.060 0.880 0.00 0.00 -0.255 N ATOM 36 C LIG 1 8.643 -0.881 0.570 0.00 0.00 +0.174 C ATOM 37 C LIG 1 6.919 0.138 2.089 0.00 0.00 +0.219 A ATOM 38 N LIG 1 5.887 0.938 1.952 0.00 0.00 -0.218 NA ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 6