REMARK Name = BDB006316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.431 -2.370 4.277 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.154 -1.079 3.584 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.084 -0.310 2.819 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.416 0.825 2.352 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.065 1.801 1.573 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.413 1.611 1.259 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.094 0.475 1.693 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.893 0.736 2.797 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.446 -0.484 2.485 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.056 -0.400 3.568 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.352 -0.763 4.214 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.516 0.311 1.299 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.913 -0.979 1.025 0.00 0.00 -0.307 N ATOM 14 H LIG 1 4.198 -1.683 0.911 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 5.244 1.290 1.187 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.203 -1.256 0.435 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 6.092 -1.361 -1.066 0.00 0.00 -0.027 A ATOM 18 C LIG 1 6.056 -0.193 -1.850 0.00 0.00 +0.051 A ATOM 19 C LIG 1 5.920 -0.269 -3.237 0.00 0.00 +0.130 A ATOM 20 C LIG 1 5.813 -1.526 -3.841 0.00 0.00 +0.046 A ATOM 21 C LIG 1 5.843 -2.692 -3.076 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.978 -2.610 -1.691 0.00 0.00 +0.005 A BRANCH 19 23 ATOM 23 O LIG 1 5.873 0.783 -4.106 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 6.014 2.087 -3.572 0.00 0.00 +0.575 C ATOM 25 F LIG 1 4.990 2.383 -2.747 0.00 0.00 -0.133 F ATOM 26 F LIG 1 7.187 2.229 -2.922 0.00 0.00 -0.133 F ATOM 27 F LIG 1 5.996 2.972 -4.595 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -1.935 1.727 2.518 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -2.933 1.262 1.482 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -4.304 1.447 1.704 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.244 1.050 0.747 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -4.840 0.469 -0.465 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -3.466 0.297 -0.690 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -2.525 0.696 0.265 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -5.832 0.035 -1.463 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -5.912 0.568 -2.765 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -6.823 0.054 -3.702 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -7.693 -0.973 -3.343 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.646 -1.497 -2.056 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -6.726 -1.001 -1.129 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 -5.045 1.664 -3.236 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -4.426 1.677 -4.283 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.082 2.723 -2.412 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -4.485 3.373 -2.832 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10