REMARK Name = BDB031980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.116 0.573 -1.641 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.063 1.573 -2.533 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.158 1.988 -3.295 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.293 2.373 -2.771 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.269 3.271 -3.612 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.414 2.053 -2.009 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.634 2.799 -2.313 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.448 1.019 -1.052 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.353 0.216 -0.958 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.443 -1.025 -0.114 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.864 -2.145 -0.675 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.434 -2.070 -1.590 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.065 -1.048 0.945 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.952 -3.435 -0.072 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.118 -4.464 -0.317 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.024 -3.839 1.039 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.608 0.799 -0.296 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.604 -0.127 0.155 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.069 1.688 0.726 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.251 1.363 1.415 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.899 0.226 1.115 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.775 2.183 2.410 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.112 3.362 2.733 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -5.873 4.604 4.215 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -3.936 3.714 2.070 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.418 2.880 1.071 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 1.016 -0.175 -1.348 0.00 0.00 -0.452 OA BRANCH 27 30 ATOM 28 C LIG 1 3.276 -0.885 1.413 0.00 0.00 +0.053 A ATOM 29 C LIG 1 2.557 -0.979 0.221 0.00 0.00 +0.073 A ATOM 30 C LIG 1 1.679 0.043 -0.156 0.00 0.00 +0.165 A ATOM 31 C LIG 1 1.560 1.172 0.659 0.00 0.00 +0.166 A ATOM 32 F LIG 1 0.760 2.195 0.326 0.00 0.00 -0.202 F ATOM 33 C LIG 1 2.286 1.274 1.843 0.00 0.00 +0.044 A ATOM 34 C LIG 1 3.146 0.243 2.224 0.00 0.00 +0.027 A BRANCH 28 35 ATOM 35 N LIG 1 4.174 -1.939 1.772 0.00 0.00 -0.206 N ATOM 36 H LIG 1 4.143 -2.147 2.773 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 5.807 -1.714 1.396 0.00 0.00 +0.109 S ATOM 38 O LIG 1 6.156 -0.341 1.663 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 6.521 -2.814 1.995 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 5.493 -3.245 -0.783 0.00 0.00 +0.129 C ATOM 41 N LIG 1 5.781 -1.916 -0.257 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 5.360 -1.124 -0.736 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9