REMARK Name = BDB030338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.754 0.569 0.229 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.887 0.037 -0.436 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -3.061 -1.357 -0.377 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -4.052 -1.952 -1.059 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -2.191 -2.178 0.344 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -2.415 -3.501 0.373 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -1.095 -1.653 1.029 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.903 -0.264 0.984 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -0.149 2.420 0.292 0.00 0.00 -0.325 N ATOM 10 H LIG 1 0.628 1.791 0.089 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.036 3.397 0.100 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -1.454 2.029 0.162 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.339 2.853 -0.042 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -3.761 0.881 -1.164 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.443 1.860 -1.182 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.152 0.835 -1.408 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.681 1.646 -2.428 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.863 2.454 -3.120 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.034 1.641 -2.754 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.897 0.809 -2.051 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.920 0.781 -2.518 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.407 -0.006 -1.031 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.041 0.007 -0.716 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 -0.178 -2.582 1.797 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.268 -2.151 1.826 0.00 0.00 -0.003 A ATOM 26 C LIG 1 1.982 -1.992 0.639 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.421 -2.290 -0.543 0.00 0.00 -0.202 F ATOM 28 C LIG 1 3.256 -1.438 0.687 0.00 0.00 +0.175 A ATOM 29 N LIG 1 3.874 -1.069 1.828 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 3.196 -1.302 2.975 0.00 0.00 +0.113 A ATOM 31 C LIG 1 1.908 -1.820 3.025 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 3.886 -1.002 -0.511 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.536 -1.512 -1.324 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.625 0.635 -0.803 0.00 0.00 +0.111 S ATOM 35 O LIG 1 2.305 0.993 -0.329 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 4.020 0.881 -2.168 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.758 1.311 0.242 0.00 0.00 -0.174 NA ATOM 38 H LIG 1 4.553 0.994 1.194 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 6.167 1.141 -0.140 0.00 0.00 +0.078 C ATOM 40 C LIG 1 7.256 1.570 0.804 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.040 0.113 0.521 0.00 0.00 +0.022 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9