REMARK Name = BDB031995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.307 0.349 -2.293 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.800 0.616 -3.511 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.025 0.529 -4.790 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.226 1.035 -3.633 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.670 1.325 -4.743 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.983 1.060 -2.462 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.391 1.427 -2.587 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.467 0.733 -1.200 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.154 0.403 -1.112 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.592 0.167 0.252 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.185 -1.125 0.483 0.00 0.00 -0.303 N ATOM 12 H LIG 1 -0.332 -1.836 -0.222 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.478 1.072 1.070 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 0.310 -1.529 1.801 0.00 0.00 +0.217 C BRANCH 14 15 ATOM 15 C LIG 1 -0.771 -2.002 2.773 0.00 0.00 +0.405 C ATOM 16 F LIG 1 -1.436 -3.067 2.255 0.00 0.00 -0.169 F ATOM 17 F LIG 1 -1.682 -1.049 3.051 0.00 0.00 -0.169 F ATOM 18 F LIG 1 -0.227 -2.407 3.944 0.00 0.00 -0.169 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 19 ATOM 19 N LIG 1 -3.277 0.785 -0.072 0.00 0.00 -0.298 N ATOM 20 H LIG 1 -3.825 1.641 -0.004 0.00 0.00 +0.154 HD BRANCH 19 21 ATOM 21 C LIG 1 -4.003 -0.308 0.465 0.00 0.00 +0.068 A ATOM 22 C LIG 1 -4.940 -0.061 1.483 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -5.197 1.208 1.842 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -5.633 -1.087 2.119 0.00 0.00 +0.054 A ATOM 25 C LIG 1 -5.381 -2.402 1.745 0.00 0.00 +0.016 A ATOM 26 I LIG 1 -6.394 -3.955 2.680 0.00 0.00 -0.044 I ATOM 27 C LIG 1 -4.448 -2.684 0.746 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -3.758 -1.641 0.115 0.00 0.00 +0.027 A ENDBRANCH 19 21 ENDBRANCH 8 19 BRANCH 1 29 ATOM 29 O LIG 1 0.996 -0.114 -2.152 0.00 0.00 -0.453 OA BRANCH 29 33 ATOM 30 C LIG 1 3.934 0.651 -0.093 0.00 0.00 +0.071 A ATOM 31 C LIG 1 2.973 -0.053 -0.836 0.00 0.00 +0.105 A ATOM 32 CL LIG 1 3.092 -1.780 -0.980 0.00 0.00 -0.078 Cl ATOM 33 C LIG 1 1.926 0.639 -1.464 0.00 0.00 +0.149 A ATOM 34 C LIG 1 1.873 2.034 -1.388 0.00 0.00 +0.048 A ATOM 35 C LIG 1 2.834 2.731 -0.653 0.00 0.00 +0.006 A ATOM 36 C LIG 1 3.856 2.041 0.001 0.00 0.00 +0.026 A BRANCH 30 37 ATOM 37 N LIG 1 4.966 -0.043 0.640 0.00 0.00 -0.205 N ATOM 38 H LIG 1 5.084 -0.992 0.275 0.00 0.00 +0.175 HD BRANCH 37 39 ATOM 39 S LIG 1 4.628 -0.222 2.283 0.00 0.00 +0.109 S ATOM 40 O LIG 1 4.553 1.067 2.924 0.00 0.00 -0.138 OA ATOM 41 O LIG 1 3.600 -1.223 2.432 0.00 0.00 -0.138 OA BRANCH 39 43 ATOM 42 C LIG 1 7.261 -0.077 2.729 0.00 0.00 +0.129 C ATOM 43 N LIG 1 6.070 -0.941 2.752 0.00 0.00 -0.180 NA ATOM 44 H LIG 1 5.929 -1.371 3.667 0.00 0.00 +0.149 HD ENDBRANCH 39 43 ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 10