REMARK Name = BDB006450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.333 -3.275 -3.287 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.423 -1.958 -2.596 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.530 -1.411 -1.683 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.053 -0.166 -1.265 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.760 0.627 -0.344 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.979 0.150 0.149 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.487 -1.081 -0.268 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.158 0.040 -1.907 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.762 -1.873 -1.170 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.451 -1.035 -2.725 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.691 -1.114 -3.550 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.784 -1.608 0.241 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.728 -0.665 0.589 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.591 0.288 0.283 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.982 -2.816 0.300 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.066 -1.050 1.008 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -6.071 -1.618 2.431 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -7.003 0.138 0.869 0.00 0.00 -0.026 A ATOM 19 C LIG 1 -6.881 1.271 1.692 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -7.742 2.357 1.530 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.574 3.736 2.546 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -8.730 2.337 0.550 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.858 1.222 -0.278 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -7.998 0.132 -0.122 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 1.975 1.247 -1.773 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.206 1.046 -0.922 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.145 0.427 0.334 0.00 0.00 +0.006 A ATOM 28 C LIG 1 4.296 0.281 1.116 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.539 0.758 0.675 0.00 0.00 -0.018 A ATOM 30 C LIG 1 5.592 1.390 -0.576 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.443 1.538 -1.361 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.749 0.602 1.499 0.00 0.00 -0.018 A ATOM 33 C LIG 1 6.782 1.052 2.830 0.00 0.00 +0.008 A ATOM 34 C LIG 1 7.930 0.905 3.613 0.00 0.00 +0.001 A ATOM 35 C LIG 1 9.067 0.305 3.077 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.056 -0.149 1.761 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.907 -0.000 0.979 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 6