REMARK Name = BDB042044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.042 1.198 1.125 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.935 -0.346 0.813 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.273 -0.979 1.869 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.735 -1.734 2.701 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.870 -0.564 1.825 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.747 0.417 0.848 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.519 1.005 0.599 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.403 0.576 1.346 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.573 -0.414 2.337 0.00 0.00 +0.129 A ATOM 10 F LIG 1 0.518 -0.809 3.064 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.809 -0.998 2.591 0.00 0.00 +0.052 A ATOM 12 C LIG 1 5.077 0.686 0.232 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 8.659 -2.865 -2.050 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 8.160 -2.095 -1.232 0.00 0.00 +0.219 C ATOM 15 N LIG 1 7.986 -2.465 0.072 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.455 -3.337 0.279 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.121 -1.539 1.075 0.00 0.00 +0.240 C ATOM 18 O LIG 1 8.894 -1.728 2.012 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.398 -0.203 0.837 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.961 0.310 -0.496 0.00 0.00 +0.041 C ATOM 21 C LIG 1 7.712 -0.701 -1.615 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.351 1.248 -0.290 0.00 0.00 -0.292 NA ATOM 23 C LIG 1 -0.604 -0.089 -0.894 0.00 0.00 +0.071 C ATOM 24 C LIG 1 -1.978 -0.682 -0.462 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -3.117 0.154 -0.938 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 -2.567 1.435 -1.463 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -1.804 1.081 -2.757 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -0.648 0.130 -2.420 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -1.557 2.093 -0.477 0.00 0.00 +0.104 C BRANCH 25 30 ATOM 30 C LIG 1 -4.157 0.315 0.114 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.712 -1.026 0.621 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.923 -1.220 1.997 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.436 -2.426 2.477 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.751 -3.454 1.591 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.556 -3.276 0.223 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.044 -2.071 -0.259 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.319 1.223 -0.307 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -5.763 2.239 0.557 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.826 3.069 0.195 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.463 2.893 -1.031 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.041 1.886 -1.897 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.979 1.056 -1.536 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 25 30 ENDBRANCH 1 22 TORSDOF 6