REMARK Name = BDB027201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.667 0.255 0.022 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.472 -0.875 0.737 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 1.234 -1.425 0.728 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.128 -0.915 0.043 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.339 0.271 -0.682 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.624 0.847 -0.690 0.00 0.00 +0.035 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.136 -1.524 0.055 0.00 0.00 -0.321 N ATOM 8 C LIG 1 -1.300 -2.526 -1.037 0.00 0.00 +0.180 C ATOM 9 C LIG 1 -2.405 -3.557 -0.752 0.00 0.00 +0.266 C ATOM 10 F LIG 1 -1.869 -4.604 -0.066 0.00 0.00 -0.204 F ATOM 11 F LIG 1 -2.860 -4.073 -1.925 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.572 -2.990 0.036 0.00 0.00 +0.097 C ATOM 13 C LIG 1 -3.135 -2.234 1.305 0.00 0.00 +0.074 C ATOM 14 C LIG 1 -1.601 -2.007 1.369 0.00 0.00 +0.124 C BRANCH 13 15 ATOM 15 N LIG 1 -3.629 -2.906 2.515 0.00 0.00 -0.326 NA ATOM 16 H LIG 1 -3.425 -2.332 3.334 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 -4.646 -2.980 2.476 0.00 0.00 +0.119 HD ENDBRANCH 13 15 ENDBRANCH 4 7 BRANCH 1 22 ATOM 18 C LIG 1 6.676 1.867 0.174 0.00 0.00 +0.155 A ATOM 19 C LIG 1 6.120 1.192 1.262 0.00 0.00 +0.165 A ATOM 20 F LIG 1 6.829 1.035 2.391 0.00 0.00 -0.202 F ATOM 21 C LIG 1 4.828 0.669 1.212 0.00 0.00 +0.052 A ATOM 22 C LIG 1 4.035 0.809 0.062 0.00 0.00 +0.003 A ATOM 23 C LIG 1 4.607 1.483 -1.034 0.00 0.00 +0.014 A ATOM 24 C LIG 1 5.909 2.007 -0.981 0.00 0.00 +0.049 A BRANCH 18 26 ATOM 25 C LIG 1 8.550 3.015 -0.746 0.00 0.00 +0.277 C ATOM 26 O LIG 1 7.950 2.334 0.348 0.00 0.00 -0.492 OA ENDBRANCH 18 26 ENDBRANCH 1 22 BRANCH 5 27 ATOM 27 C LIG 1 -0.766 0.950 -1.459 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 N LIG 1 -1.913 1.313 -0.645 0.00 0.00 -0.310 N ATOM 29 C LIG 1 -3.222 1.057 -0.954 0.00 0.00 +0.166 A ATOM 30 C LIG 1 -3.947 1.633 0.078 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -5.345 1.510 0.010 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -5.885 0.833 -1.028 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -5.055 0.338 -1.972 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -3.108 2.222 1.002 0.00 0.00 -0.231 NA ATOM 35 N LIG 1 -3.708 0.394 -2.017 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -1.895 2.023 0.527 0.00 0.00 +0.202 A BRANCH 31 37 ATOM 37 N LIG 1 -6.201 2.034 0.968 0.00 0.00 -0.341 N ATOM 38 H LIG 1 -7.105 1.584 0.978 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -5.753 2.241 1.854 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 7