REMARK Name = BDB010120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.964 -0.825 1.069 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.738 -0.669 0.439 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.248 -0.819 1.392 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.453 -1.036 2.566 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.114 -1.260 3.761 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.458 -1.272 3.679 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.226 -1.067 2.590 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.641 -0.814 1.404 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.798 -0.994 2.368 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.674 -1.757 -0.510 0.00 0.00 +0.131 A ATOM 11 C LIG 1 3.272 -0.782 0.414 0.00 0.00 +0.059 A ATOM 12 C LIG 1 4.169 0.243 0.746 0.00 0.00 +0.018 A ATOM 13 C LIG 1 5.431 0.322 0.137 0.00 0.00 -0.050 A ATOM 14 C LIG 1 6.365 1.447 0.474 0.00 0.00 +0.044 C ATOM 15 C LIG 1 5.785 -0.629 -0.827 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.911 -1.668 -1.149 0.00 0.00 +0.046 A BRANCH 10 18 ATOM 17 C LIG 1 3.129 -3.943 -0.080 0.00 0.00 +0.277 C ATOM 18 O LIG 1 2.828 -2.781 -0.859 0.00 0.00 -0.494 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 -2.158 -1.535 4.985 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.364 -1.577 5.155 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.257 -1.724 5.992 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -0.338 -1.647 5.643 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.408 -0.564 0.267 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.051 0.266 -0.198 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.869 -0.519 0.438 0.00 0.00 +0.078 C ATOM 26 C LIG 1 -4.426 -1.943 0.427 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.406 0.393 -0.637 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -5.685 0.175 -1.360 0.00 0.00 +0.254 C ATOM 29 F LIG 1 -6.498 -0.911 -1.158 0.00 0.00 -0.205 F ATOM 30 F LIG 1 -6.500 1.242 -1.661 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -4.410 0.005 -2.106 0.00 0.00 +0.087 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 32 ATOM 32 C LIG 1 0.533 -0.435 -0.986 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.101 0.979 -1.314 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.589 2.099 -0.626 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.179 3.388 -0.980 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.709 3.590 -2.045 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.184 2.474 -2.746 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.775 1.186 -2.393 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.167 4.981 -2.414 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.318 5.327 -1.776 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.258 5.946 -2.101 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.417 5.123 -3.745 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10