REMARK Name = BDB041841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.867 -1.819 -0.022 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.736 -0.571 0.213 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.139 -0.997 0.726 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.704 -0.334 1.603 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.768 -2.094 0.089 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.983 -2.861 -0.797 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.343 -3.881 -1.676 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.424 -3.981 -2.669 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.330 -3.379 -2.189 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -1.075 -3.481 -2.977 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.616 -2.691 -0.981 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.267 -0.264 -1.653 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -0.071 -0.486 -1.277 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.449 -1.600 -0.508 0.00 0.00 -0.037 A ATOM 15 C LIG 1 0.550 -2.518 -0.142 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.873 -2.334 -0.543 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.229 -1.217 -1.296 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 1.589 0.991 -2.435 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 3.624 2.004 -1.492 0.00 0.00 +0.241 C ATOM 20 N LIG 1 2.997 1.313 -2.498 0.00 0.00 -0.307 N ATOM 21 H LIG 1 3.550 0.897 -3.234 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.079 2.418 -0.477 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 5.558 2.624 -2.857 0.00 0.00 +0.019 C ATOM 24 C LIG 1 5.096 2.153 -1.685 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 5.909 1.794 -0.464 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.338 2.166 -0.544 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 7.524 3.592 -0.138 0.00 0.00 +0.097 C ATOM 28 C LIG 1 8.053 3.118 1.175 0.00 0.00 +0.043 C ATOM 29 C LIG 1 7.347 3.458 2.446 0.00 0.00 +0.171 C ATOM 30 O LIG 1 8.613 3.873 3.045 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 9.291 3.703 1.763 0.00 0.00 +0.171 C ATOM 32 C LIG 1 8.049 1.706 0.681 0.00 0.00 +0.097 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 33 ATOM 33 C LIG 1 -5.375 -4.854 -1.618 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -5.853 -5.318 -0.389 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -6.845 -6.301 -0.350 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -7.339 -6.843 -1.536 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.833 -6.416 -2.762 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.843 -5.433 -2.806 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -2.143 0.373 1.171 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -2.322 0.181 2.150 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -1.959 1.696 0.824 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -2.131 2.132 -0.309 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -1.549 2.616 1.918 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -1.927 3.963 1.833 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -1.546 4.876 2.830 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -0.783 4.415 3.915 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -0.392 3.076 3.993 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -0.770 2.176 2.995 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -1.977 6.321 2.756 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -1.028 7.182 3.222 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.268 6.738 1.493 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -3.095 6.563 3.496 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -6.225 -2.153 0.217 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -6.707 -2.599 1.593 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11