REMARK Name = BDB009971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.857 -1.631 0.076 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.472 -1.763 0.112 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.122 -2.919 -0.364 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.480 -2.857 -0.273 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.753 -1.710 0.317 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.551 -3.967 -0.858 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.878 -3.790 -0.816 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.588 -0.996 0.549 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.544 -2.696 -0.377 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.107 -1.261 0.632 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.006 -0.990 -0.404 0.00 0.00 +0.021 A ATOM 12 C LIG 1 5.314 -0.554 -0.123 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.740 -0.397 1.212 0.00 0.00 +0.071 A ATOM 14 N LIG 1 6.977 0.025 1.529 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 7.832 0.293 0.518 0.00 0.00 +0.111 A ATOM 16 C LIG 1 7.511 0.164 -0.820 0.00 0.00 +0.020 A ATOM 17 C LIG 1 4.842 -0.698 2.227 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.230 -0.267 -1.143 0.00 0.00 +0.011 A ATOM 19 C LIG 1 3.541 -1.134 1.953 0.00 0.00 +0.013 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.517 -0.479 0.483 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.039 0.356 0.166 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.273 -0.075 -1.200 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.960 -0.402 0.261 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.475 0.705 1.154 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.657 0.464 2.633 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.860 0.631 1.747 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 27 ATOM 27 C LIG 1 -2.708 -4.936 -1.333 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -2.302 -6.003 -1.765 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.041 -4.697 -1.291 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -4.434 -5.519 -1.648 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.497 0.304 1.203 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.212 1.449 0.254 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.755 1.517 -1.036 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.477 2.603 -1.871 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.331 3.659 -1.428 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.863 3.601 -0.133 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.585 2.516 0.701 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.650 4.821 -2.337 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.801 5.996 -1.665 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.810 4.632 -3.025 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.310 5.049 -3.275 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9