REMARK Name = BDB031817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.713 -2.393 -0.898 0.00 0.00 -0.041 A ATOM 2 C LIG 1 0.807 -2.990 -0.001 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.413 -2.348 0.246 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.787 -1.160 -0.366 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.080 -0.854 0.168 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -2.453 -1.773 1.063 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.098 -0.575 -1.290 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.462 -2.670 1.060 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.556 -3.484 1.656 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.327 -1.204 -1.543 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.064 0.905 1.328 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.705 -0.379 0.901 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.459 -0.995 -0.091 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.355 -2.325 -0.785 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.063 -3.013 -1.182 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.533 -2.337 -1.732 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.190 -1.129 -1.579 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.018 -0.889 -2.102 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 5.826 -3.254 -2.481 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 3.920 -3.565 -0.060 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.574 -0.325 -0.618 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.965 0.930 -0.209 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.191 1.546 0.776 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.178 1.103 2.764 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.403 1.641 2.276 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.752 0.264 -0.193 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -2.353 0.854 -0.913 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.128 0.575 -0.044 0.00 0.00 +0.170 A ATOM 29 C LIG 1 -4.523 1.894 -0.283 0.00 0.00 +0.179 A ATOM 30 C LIG 1 -5.865 2.158 -0.100 0.00 0.00 +0.162 A ATOM 31 N LIG 1 -6.767 1.238 0.293 0.00 0.00 -0.237 NA ATOM 32 C LIG 1 -6.293 -0.002 0.502 0.00 0.00 +0.128 A ATOM 33 C LIG 1 -7.254 -1.046 0.978 0.00 0.00 +0.088 C ATOM 34 N LIG 1 -5.010 -0.363 0.352 0.00 0.00 -0.214 NA BRANCH 29 35 ATOM 35 O LIG 1 -3.560 2.782 -0.682 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.958 4.152 -0.814 0.00 0.00 +0.301 C BRANCH 36 37 ATOM 37 C LIG 1 -2.742 4.998 -1.160 0.00 0.00 +0.378 C ATOM 38 F LIG 1 -3.044 6.312 -1.006 0.00 0.00 -0.206 F ATOM 39 F LIG 1 -2.422 4.826 -2.469 0.00 0.00 -0.206 F ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7