REMARK Name = BDB033275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.236 0.004 1.224 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.234 0.227 2.282 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.282 1.667 2.350 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.832 2.087 0.986 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.445 3.498 0.968 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.644 2.941 0.412 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.255 1.582 0.663 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.200 1.858 -0.125 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.693 0.411 -0.082 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.322 3.430 -0.725 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.397 2.748 -1.289 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.959 3.301 -2.423 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.556 4.462 -2.968 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.546 5.067 -2.331 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.913 4.613 -1.238 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.894 1.559 -0.832 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.641 1.571 0.329 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.807 0.343 0.987 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.518 0.254 2.189 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.115 1.395 2.700 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.818 1.320 3.837 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.002 2.616 2.045 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -6.265 2.708 0.859 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.192 -0.891 0.469 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.826 -1.591 -0.565 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -4.157 -1.269 1.015 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.241 -2.893 -0.954 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.388 -3.229 -2.439 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.814 -4.016 -0.084 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.153 -1.213 -1.108 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.084 -0.369 -2.383 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -7.448 0.912 -2.112 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.990 -0.836 -3.283 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.529 0.628 1.559 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.400 -0.936 0.820 0.00 0.00 +0.103 C ATOM 36 C LIG 1 5.807 0.082 1.808 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.894 0.937 1.113 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.715 0.258 0.635 0.00 0.00 +0.132 C ATOM 39 C LIG 1 3.906 -1.261 0.495 0.00 0.00 +0.034 C ATOM 40 C LIG 1 5.298 -1.593 -0.030 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.318 -0.231 -0.122 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 6.965 0.704 -0.346 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.929 -0.147 0.303 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.599 0.665 -0.679 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.027 0.111 1.717 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.359 -1.743 0.065 0.00 0.00 -0.177 NA ATOM 47 H LIG 1 10.214 -1.950 0.580 0.00 0.00 +0.149 HD BRANCH 46 49 ATOM 48 C LIG 1 10.771 -2.215 -1.893 0.00 0.00 +0.025 C ATOM 49 C LIG 1 9.357 -2.254 -1.325 0.00 0.00 +0.071 C ATOM 50 C LIG 1 8.820 -3.682 -1.299 0.00 0.00 +0.025 C ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 13