REMARK Name = BDB054301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.100 -1.552 -1.186 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -2.835 -0.260 -1.654 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.521 0.170 -1.860 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.447 -0.686 -1.597 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.712 -1.974 -1.119 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -2.029 -2.402 -0.916 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -6.321 -3.173 -0.448 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -6.679 -4.105 -0.616 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.964 -3.130 -0.663 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -4.449 -1.903 -0.990 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -5.136 -1.200 -1.221 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -4.341 -4.188 -0.625 0.00 0.00 -0.252 OA BRANCH 7 14 ATOM 13 C LIG 1 -7.065 -0.979 0.483 0.00 0.00 -0.026 A ATOM 14 C LIG 1 -7.259 -2.135 -0.300 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -8.477 -2.322 -0.971 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -9.454 -1.328 -0.972 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -9.231 -0.142 -0.286 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.050 0.029 0.437 0.00 0.00 +0.005 A BRANCH 13 20 ATOM 19 C LIG 1 -6.328 -0.517 2.878 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.901 -0.792 1.438 0.00 0.00 +0.033 C ENDBRANCH 13 20 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 21 ATOM 21 C LIG 1 0.973 -0.219 -1.797 0.00 0.00 +0.054 C BRANCH 21 22 ATOM 22 C LIG 1 1.488 0.594 -0.603 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 N LIG 1 2.876 0.982 -0.834 0.00 0.00 -0.328 N ATOM 24 H LIG 1 3.489 0.228 -1.133 0.00 0.00 +0.147 HD BRANCH 23 25 ATOM 25 C LIG 1 3.459 1.778 0.152 0.00 0.00 +0.134 A ATOM 26 C LIG 1 4.846 1.817 0.365 0.00 0.00 +0.098 A ATOM 27 C LIG 1 5.297 2.673 1.356 0.00 0.00 +0.234 A ATOM 28 O LIG 1 6.652 2.611 1.450 0.00 0.00 -0.435 OA ATOM 29 C LIG 1 7.095 1.706 0.524 0.00 0.00 +0.157 A ATOM 30 N LIG 1 4.560 3.469 2.139 0.00 0.00 -0.200 NA ATOM 31 C LIG 1 3.259 3.355 1.858 0.00 0.00 +0.227 A ATOM 32 C LIG 1 6.010 1.199 -0.170 0.00 0.00 +0.099 A ATOM 33 CL LIG 1 6.006 0.067 -1.442 0.00 0.00 -0.079 Cl ATOM 34 N LIG 1 2.682 2.570 0.931 0.00 0.00 -0.220 NA BRANCH 29 35 ATOM 35 C LIG 1 8.542 1.505 0.503 0.00 0.00 +0.019 A ATOM 36 C LIG 1 9.104 0.273 0.136 0.00 0.00 +0.011 A ATOM 37 C LIG 1 10.491 0.094 0.117 0.00 0.00 +0.001 A ATOM 38 C LIG 1 11.337 1.143 0.470 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.797 2.370 0.845 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.411 2.548 0.863 0.00 0.00 +0.011 A ENDBRANCH 29 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 8