REMARK Name = BDB041707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.979 -2.681 -3.188 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -0.182 -2.572 -2.269 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -0.719 -1.429 -1.626 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.389 0.029 -1.651 0.00 0.00 +0.083 C ATOM 5 C LIG 1 -1.103 0.704 -0.460 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -2.605 0.331 -0.501 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -2.903 -1.047 -0.537 0.00 0.00 -0.252 N ATOM 8 O LIG 1 -3.474 1.207 -0.453 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -1.877 -1.885 -1.016 0.00 0.00 +0.135 A ATOM 10 N LIG 1 -1.819 -3.275 -1.076 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -0.903 -3.666 -2.001 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 1.122 0.177 -1.630 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.898 -0.144 -0.500 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.292 0.022 -0.495 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.917 0.504 -1.643 0.00 0.00 +0.023 A ATOM 16 C LIG 1 3.164 0.831 -2.772 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.779 0.675 -2.765 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.969 -0.308 0.697 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.381 -0.602 1.463 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.325 -0.240 0.948 0.00 0.00 +0.244 C ATOM 21 O LIG 1 6.189 0.102 0.149 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 5.601 -0.651 2.348 0.00 0.00 +0.011 C ATOM 23 C LIG 1 4.827 -1.158 3.531 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.182 -1.179 4.275 0.00 0.00 +0.032 C ATOM 25 C LIG 1 6.787 -0.678 2.981 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 4 12 BRANCH 10 26 ATOM 26 C LIG 1 -2.452 -4.259 -0.268 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -2.519 -5.585 -0.723 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.124 -6.567 0.064 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.646 -6.237 1.312 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.549 -4.929 1.786 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.945 -3.942 1.003 0.00 0.00 +0.028 A ENDBRANCH 10 26 BRANCH 5 32 ATOM 32 N LIG 1 -0.968 2.163 -0.468 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -1.714 2.672 -0.931 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.271 2.810 0.531 0.00 0.00 +0.245 C ATOM 35 O LIG 1 0.342 2.223 1.415 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.327 4.297 0.515 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -0.499 5.017 -0.675 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -0.547 6.423 -0.659 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -0.398 7.094 0.565 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -0.211 6.379 1.749 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -0.173 4.985 1.724 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -0.711 7.194 -1.945 0.00 0.00 +0.417 C ATOM 43 F LIG 1 0.477 7.437 -2.560 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.477 6.535 -2.858 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.302 8.409 -1.772 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 5 32 BRANCH 7 46 ATOM 46 C LIG 1 -4.326 -1.417 -0.580 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 C LIG 1 -5.103 -1.061 0.692 0.00 0.00 +0.175 C BRANCH 47 48 ATOM 48 O LIG 1 -6.375 -1.703 0.671 0.00 0.00 -0.393 OA ATOM 49 H LIG 1 -6.860 -1.399 1.458 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 7 46 TORSDOF 10