REMARK Name = BDB041795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.189 0.646 1.136 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.375 0.845 -0.388 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.703 0.177 -0.825 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.527 0.787 -1.513 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.876 -1.170 -0.441 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.045 -1.639 0.591 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.842 -2.938 1.042 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.343 -2.919 2.305 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.926 -1.662 2.500 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -1.222 -1.331 3.766 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.297 -0.821 1.421 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.575 1.363 1.579 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.364 0.882 1.056 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.866 1.144 1.687 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.855 1.916 2.861 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.346 2.381 3.396 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.557 2.100 2.761 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.045 1.371 1.195 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.745 1.075 0.847 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.597 0.650 -0.060 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.451 1.917 2.212 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.677 1.912 -0.492 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.013 0.933 0.148 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 5.162 -0.556 -0.029 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.383 -0.989 -0.722 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 7.604 -0.857 0.117 0.00 0.00 +0.160 C ATOM 27 C LIG 1 8.518 -2.012 -0.298 0.00 0.00 +0.262 C ATOM 28 F LIG 1 8.702 -2.863 0.745 0.00 0.00 -0.204 F ATOM 29 F LIG 1 9.735 -1.591 -0.702 0.00 0.00 -0.204 F ATOM 30 C LIG 1 7.783 -2.722 -1.413 0.00 0.00 +0.092 C ATOM 31 C LIG 1 6.332 -2.410 -1.093 0.00 0.00 +0.091 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 -2.935 -4.179 0.350 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.988 -5.373 1.085 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.053 -6.602 0.426 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.044 -6.648 -0.967 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.959 -5.468 -1.704 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.896 -4.234 -1.050 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.375 2.252 -0.783 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.259 2.757 -0.773 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.379 2.780 -1.590 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -0.363 2.156 -1.882 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -1.651 4.180 -2.096 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -2.823 4.741 -1.716 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -3.070 5.995 -2.178 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -2.172 6.659 -3.002 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -1.012 5.991 -3.321 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -0.726 4.755 -2.885 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -4.370 6.692 -1.805 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -4.160 7.947 -1.308 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -5.196 6.855 -2.879 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -5.102 6.036 -0.861 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.145 -1.809 -0.809 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.285 -1.390 0.112 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 10