REMARK Name = BDB020746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 1.436 -0.005 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.205 0.296 0.563 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.519 -1.030 0.549 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.482 0.487 1.014 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -2.061 1.780 0.836 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.382 2.857 0.247 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.220 3.960 0.206 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.443 3.568 0.791 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.328 2.243 1.141 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.035 2.646 -0.158 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.862 5.259 -0.332 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.005 6.412 0.432 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -1.708 7.663 -0.005 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -1.250 7.777 -1.261 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -1.071 6.687 -2.101 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -1.388 5.413 -1.633 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -0.925 9.062 -1.689 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -1.400 9.297 -2.552 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -1.178 9.693 -0.933 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 2.815 1.174 0.625 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.448 1.060 1.563 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 1.955 1.362 -0.425 0.00 0.00 +0.245 C ATOM 23 O LIG 1 2.292 1.485 -1.596 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 4.231 0.947 0.447 0.00 0.00 +0.145 C BRANCH 24 26 ATOM 25 C LIG 1 4.910 -1.347 -0.437 0.00 0.00 -0.036 A ATOM 26 C LIG 1 4.512 -0.523 0.560 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.362 -1.088 1.941 0.00 0.00 +0.254 A ATOM 28 O LIG 1 3.985 -0.402 2.888 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 4.646 -2.421 2.096 0.00 0.00 -0.326 N ATOM 30 H LIG 1 4.539 -2.781 3.036 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 5.031 -3.256 1.078 0.00 0.00 +0.016 A ATOM 32 C LIG 1 5.282 -4.689 1.427 0.00 0.00 +0.063 C ATOM 33 C LIG 1 5.159 -2.756 -0.160 0.00 0.00 +0.025 A BRANCH 25 34 ATOM 34 C LIG 1 5.085 -0.919 -1.879 0.00 0.00 +0.035 C BRANCH 34 36 ATOM 35 C LIG 1 7.605 -1.322 -2.083 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.462 -0.325 -2.199 0.00 0.00 +0.001 C ENDBRANCH 34 36 ENDBRANCH 25 34 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 37 ATOM 37 C LIG 1 -2.250 -0.647 1.720 0.00 0.00 +0.101 C ATOM 38 C LIG 1 -2.998 -0.273 3.015 0.00 0.00 +0.031 C BRANCH 37 39 ATOM 39 N LIG 1 -2.968 -1.534 0.779 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -4.113 -0.925 0.087 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -4.759 -1.896 -0.931 0.00 0.00 +0.100 C ATOM 42 N LIG 1 -5.181 -3.172 -0.318 0.00 0.00 -0.292 NA ATOM 43 C LIG 1 -4.032 -3.776 0.386 0.00 0.00 +0.100 C ATOM 44 C LIG 1 -3.390 -2.803 1.403 0.00 0.00 +0.100 C BRANCH 42 45 ATOM 45 C LIG 1 -5.738 -4.081 -1.357 0.00 0.00 +0.198 C BRANCH 45 46 ATOM 46 C LIG 1 -6.269 -5.462 -0.922 0.00 0.00 +0.402 C ATOM 47 F LIG 1 -6.893 -6.071 -1.960 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -7.160 -5.370 0.088 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -5.268 -6.282 -0.525 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 4 37 TORSDOF 11