REMARK Name = BDB030449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.018 0.853 -1.148 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.159 1.289 0.266 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.796 1.774 0.872 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.431 1.126 0.824 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.608 1.596 2.194 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.529 0.591 0.121 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.334 0.188 -1.163 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.043 0.362 -1.799 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.409 -0.424 -2.018 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -3.469 -0.218 -3.226 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -4.287 -1.264 -1.410 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -5.076 -1.578 -1.958 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -4.379 -1.253 -0.401 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.764 0.448 0.758 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.655 0.214 1.746 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.819 1.403 0.652 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -5.864 1.351 1.593 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.790 0.464 2.598 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.966 2.199 1.526 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.047 3.115 0.483 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.679 4.392 0.356 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.040 3.175 -0.481 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.936 2.316 -0.402 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.369 1.037 -1.782 0.00 0.00 +0.076 C BRANCH 24 29 ATOM 25 C LIG 1 4.105 -0.932 -0.054 0.00 0.00 +0.138 A ATOM 26 N LIG 1 4.119 -2.116 -0.690 0.00 0.00 -0.239 NA ATOM 27 C LIG 1 3.240 -2.261 -1.704 0.00 0.00 +0.113 A ATOM 28 C LIG 1 2.343 -1.279 -2.099 0.00 0.00 +0.024 A ATOM 29 C LIG 1 2.344 -0.059 -1.418 0.00 0.00 -0.038 A ATOM 30 C LIG 1 3.249 0.112 -0.366 0.00 0.00 +0.049 A BRANCH 25 31 ATOM 31 N LIG 1 5.019 -0.813 1.012 0.00 0.00 -0.204 N ATOM 32 H LIG 1 4.845 -0.052 1.664 0.00 0.00 +0.175 HD BRANCH 31 33 ATOM 33 S LIG 1 6.639 -0.868 0.600 0.00 0.00 +0.044 S ATOM 34 O LIG 1 7.336 -0.325 1.750 0.00 0.00 -0.155 OA ATOM 35 O LIG 1 6.830 -0.268 -0.703 0.00 0.00 -0.155 OA BRANCH 33 37 ATOM 36 C LIG 1 6.595 -3.376 1.760 0.00 0.00 +0.030 C ATOM 37 C LIG 1 7.013 -2.618 0.517 0.00 0.00 +0.185 C ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 8