REMARK Name = BDB030456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.948 -0.903 -1.718 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.478 0.059 -2.752 0.00 0.00 +0.256 A ATOM 3 O LIG 1 1.213 0.328 -3.702 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.794 0.605 -2.570 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.201 1.623 -3.534 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -1.637 0.296 -1.480 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -1.123 -0.488 -0.494 0.00 0.00 +0.075 A ATOM 8 C LIG 1 0.152 -1.149 -0.668 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.901 -0.720 0.773 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -1.136 -0.784 1.921 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -0.146 -0.531 1.894 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.128 -0.776 0.771 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -1.730 -0.935 3.212 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -0.924 -1.457 4.369 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.008 -2.303 3.771 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.922 0.848 -1.397 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -3.316 0.748 -0.450 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.999 0.512 -2.274 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.237 1.155 -2.094 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.381 2.046 -1.100 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.331 0.897 -2.916 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.197 -0.025 -3.949 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -7.813 -0.428 -5.191 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.983 -0.681 -4.154 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -3.890 -0.413 -3.320 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 2.313 -1.518 -1.885 0.00 0.00 +0.078 C BRANCH 26 30 ATOM 27 C LIG 1 4.247 -0.238 1.126 0.00 0.00 +0.084 A ATOM 28 C LIG 1 3.487 -1.057 0.288 0.00 0.00 +0.149 A ATOM 29 F LIG 1 2.840 -2.107 0.821 0.00 0.00 -0.203 F ATOM 30 C LIG 1 3.335 -0.764 -1.068 0.00 0.00 -0.006 A ATOM 31 C LIG 1 4.028 0.333 -1.598 0.00 0.00 +0.007 A ATOM 32 C LIG 1 4.835 1.124 -0.774 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.929 0.852 0.593 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 4.197 -0.432 2.550 0.00 0.00 -0.204 N ATOM 35 H LIG 1 4.200 -1.431 2.777 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 2.809 0.187 3.306 0.00 0.00 +0.109 S ATOM 37 O LIG 1 1.665 0.001 2.441 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 2.821 -0.303 4.661 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 4.274 2.272 4.143 0.00 0.00 +0.129 C ATOM 40 N LIG 1 3.162 1.816 3.312 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 3.087 2.232 2.387 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9