REMARK Name = BDB042018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.430 -1.860 0.657 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.729 -1.985 -0.089 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -1.003 -1.376 -1.411 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -2.055 -0.251 -1.207 0.00 0.00 +0.108 C ATOM 5 N LIG 1 -3.361 -0.795 -0.725 0.00 0.00 -0.285 NA ATOM 6 C LIG 1 -3.173 -2.228 -0.343 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -2.904 -2.981 -1.667 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.610 -2.458 -2.314 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.947 -2.446 0.585 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.487 -2.087 1.863 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 17 ATOM 11 N LIG 1 5.632 0.868 -0.700 0.00 0.00 -0.282 N ATOM 12 C LIG 1 5.306 -0.106 -1.639 0.00 0.00 +0.251 C ATOM 13 O LIG 1 5.921 -0.405 -2.643 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 4.044 -0.710 -1.209 0.00 0.00 +0.077 A ATOM 15 C LIG 1 3.588 -0.008 -0.093 0.00 0.00 -0.014 A ATOM 16 C LIG 1 2.401 -0.367 0.523 0.00 0.00 +0.019 A ATOM 17 C LIG 1 1.677 -1.443 -0.016 0.00 0.00 +0.040 A ATOM 18 C LIG 1 2.158 -2.163 -1.127 0.00 0.00 +0.052 A ATOM 19 C LIG 1 3.351 -1.780 -1.734 0.00 0.00 +0.137 A ATOM 20 F LIG 1 3.800 -2.458 -2.796 0.00 0.00 -0.205 F ATOM 21 C LIG 1 4.535 1.096 0.237 0.00 0.00 +0.144 C BRANCH 11 28 ATOM 22 O LIG 1 9.124 1.423 2.430 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 8.519 1.587 1.375 0.00 0.00 +0.219 C ATOM 24 N LIG 1 7.746 2.702 1.174 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.724 3.357 1.944 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 6.795 2.892 0.201 0.00 0.00 +0.240 C ATOM 27 O LIG 1 5.965 3.794 0.318 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 6.718 1.834 -0.911 0.00 0.00 +0.163 C ATOM 29 C LIG 1 8.094 1.171 -1.051 0.00 0.00 +0.041 C ATOM 30 C LIG 1 8.521 0.556 0.273 0.00 0.00 +0.098 C ENDBRANCH 11 28 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -3.933 0.047 0.365 0.00 0.00 +0.118 C BRANCH 31 32 ATOM 32 C LIG 1 -5.248 -0.501 0.931 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -6.316 -0.869 0.095 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.508 -1.359 0.631 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.652 -1.484 2.011 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.606 -1.119 2.856 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.413 -0.629 2.321 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -4.121 1.516 -0.044 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -4.649 1.877 -1.296 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.822 3.219 -1.640 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.477 4.220 -0.735 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.962 3.882 0.514 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.788 2.540 0.860 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 5 31 TORSDOF 5