REMARK Name = BDB008813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.921 -2.219 -0.637 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.546 -2.063 -0.491 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.239 -3.146 -0.140 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.554 -2.800 -0.043 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.621 -1.517 -0.341 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.231 -4.383 0.067 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.554 -4.469 -0.123 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.358 -1.032 -0.647 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.398 -3.465 -0.460 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.878 -0.765 -0.405 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.949 -1.294 -1.131 0.00 0.00 +0.050 A ATOM 12 C LIG 1 5.155 -0.599 -1.215 0.00 0.00 +0.132 A ATOM 13 F LIG 1 6.143 -1.144 -1.944 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.344 0.637 -0.579 0.00 0.00 +0.017 A ATOM 15 C LIG 1 4.271 1.145 0.171 0.00 0.00 +0.012 A ATOM 16 C LIG 1 3.058 0.450 0.265 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 6.614 1.378 -0.676 0.00 0.00 -0.015 A ATOM 18 C LIG 1 7.841 0.759 -0.390 0.00 0.00 +0.008 A ATOM 19 C LIG 1 9.045 1.463 -0.477 0.00 0.00 +0.001 A ATOM 20 C LIG 1 9.044 2.802 -0.855 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.840 3.438 -1.144 0.00 0.00 +0.001 A ATOM 22 C LIG 1 6.636 2.732 -1.054 0.00 0.00 +0.008 A ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 -2.776 -1.172 -0.958 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.496 -0.297 -0.532 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 -4.904 -0.362 -1.747 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -4.222 -1.405 -0.858 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -4.687 -1.336 0.603 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.627 0.001 1.397 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.868 -0.492 2.171 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.205 -1.364 0.944 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 -2.158 -5.835 0.073 0.00 0.00 +0.375 C ATOM 32 O LIG 1 -1.569 -6.868 0.345 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.503 -5.855 -0.081 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 -3.739 -6.794 0.068 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 0.061 0.275 -1.218 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -0.573 1.259 -0.255 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.610 1.080 1.136 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.216 2.031 1.963 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.798 3.186 1.421 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.757 3.373 0.033 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.148 2.424 -0.792 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -2.459 4.194 2.330 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -2.955 5.279 1.671 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.508 3.662 3.016 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.605 4.685 3.269 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10