REMARK Name = BDB027232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.051 0.144 -0.634 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.063 0.680 0.030 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.156 1.862 0.752 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.328 2.533 0.849 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.390 2.016 0.200 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.276 0.848 -0.555 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.653 2.767 0.337 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.639 4.171 0.453 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.824 4.891 0.582 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.775 6.226 0.682 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.046 4.234 0.605 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.186 4.928 0.728 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.097 2.850 0.504 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.908 2.123 0.373 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.357 0.159 0.039 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.077 0.142 -1.244 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.614 0.030 -0.996 0.00 0.00 +0.038 C ATOM 18 C LIG 1 3.873 -1.201 -0.089 0.00 0.00 +0.025 C ATOM 19 C LIG 1 3.042 -1.173 1.197 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.551 -1.020 0.893 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.287 -0.225 -2.296 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 5.301 -0.250 -2.120 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.178 0.590 -2.901 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.115 1.366 -0.364 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 5.583 1.371 -0.037 0.00 0.00 +0.080 A ATOM 26 S LIG 1 6.121 1.694 1.566 0.00 0.00 -0.080 S ATOM 27 C LIG 1 7.743 1.518 1.046 0.00 0.00 +0.066 A ATOM 28 C LIG 1 7.771 1.232 -0.301 0.00 0.00 +0.119 A ATOM 29 N LIG 1 6.539 1.150 -0.919 0.00 0.00 -0.252 NA ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.993 -1.117 -1.467 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.858 -4.334 0.758 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -3.441 -3.475 -0.273 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -3.984 -3.161 -1.503 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -3.140 -2.302 -2.034 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -2.093 -2.029 -1.193 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.249 -2.797 -0.072 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -1.437 -2.878 0.995 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -1.936 -3.733 1.911 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.074 -4.459 1.852 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -5.030 -5.077 0.701 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.377 -5.213 -0.242 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -5.000 -5.882 1.313 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 8