REMARK Name = BDB054294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.185 0.172 2.651 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.214 1.277 3.502 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.337 1.535 4.297 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.449 0.688 4.256 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.413 -0.431 3.417 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.290 -0.686 2.623 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 2.932 -0.106 0.788 0.00 0.00 -0.269 N ATOM 8 H LIG 1 2.784 -1.102 0.761 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 2.029 0.619 1.554 0.00 0.00 +0.308 C ATOM 10 N LIG 1 0.907 -0.155 1.821 0.00 0.00 -0.269 N ATOM 11 H LIG 1 0.787 -0.970 1.239 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 2.195 1.769 1.938 0.00 0.00 -0.252 OA BRANCH 7 15 ATOM 13 C LIG 1 6.189 -0.245 -0.981 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.973 -0.606 -0.374 0.00 0.00 +0.028 A ATOM 15 C LIG 1 4.138 0.353 0.217 0.00 0.00 +0.035 A ATOM 16 C LIG 1 4.527 1.692 0.190 0.00 0.00 +0.023 A ATOM 17 C LIG 1 5.736 2.065 -0.403 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.563 1.103 -0.980 0.00 0.00 +0.005 A BRANCH 13 19 ATOM 19 C LIG 1 7.081 -1.299 -1.607 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.856 -1.608 -3.029 0.00 0.00 -0.301 NA ATOM 21 C LIG 1 5.526 -2.156 -3.284 0.00 0.00 +0.105 C BRANCH 20 23 ATOM 22 C LIG 1 8.634 -0.139 -3.988 0.00 0.00 +0.020 C ATOM 23 C LIG 1 7.157 -0.515 -3.961 0.00 0.00 +0.081 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 7 15 ENDBRANCH 1 10 BRANCH 4 24 ATOM 24 C LIG 1 -3.683 0.990 5.078 0.00 0.00 +0.054 C BRANCH 24 25 ATOM 25 C LIG 1 -4.466 2.218 4.584 0.00 0.00 +0.107 C BRANCH 25 26 ATOM 26 N LIG 1 -4.830 2.133 3.171 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -4.026 2.136 2.547 0.00 0.00 +0.147 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.782 1.183 2.813 0.00 0.00 +0.134 A ATOM 29 C LIG 1 -5.795 0.573 1.550 0.00 0.00 +0.098 A ATOM 30 C LIG 1 -6.799 -0.352 1.319 0.00 0.00 +0.234 A ATOM 31 O LIG 1 -6.680 -0.874 0.069 0.00 0.00 -0.435 OA ATOM 32 C LIG 1 -5.596 -0.287 -0.527 0.00 0.00 +0.157 A ATOM 33 N LIG 1 -7.765 -0.731 2.165 0.00 0.00 -0.200 NA ATOM 34 C LIG 1 -7.667 -0.088 3.332 0.00 0.00 +0.227 A ATOM 35 C LIG 1 -5.019 0.605 0.359 0.00 0.00 +0.099 A ATOM 36 CL LIG 1 -3.616 1.547 0.142 0.00 0.00 -0.079 Cl ATOM 37 N LIG 1 -6.743 0.821 3.697 0.00 0.00 -0.220 NA BRANCH 32 38 ATOM 38 C LIG 1 -5.325 -0.736 -1.891 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -5.676 -2.034 -2.295 0.00 0.00 +0.011 A ATOM 40 C LIG 1 -5.417 -2.478 -3.595 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.805 -1.628 -4.512 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.457 -0.335 -4.131 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.716 0.108 -2.830 0.00 0.00 +0.011 A ENDBRANCH 32 38 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10