REMARK Name = BDB007772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.067 0.547 2.200 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.126 -0.008 1.644 0.00 0.00 +0.246 C ATOM 3 N LIG 1 -1.141 -1.344 1.316 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.494 -1.715 0.635 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.082 0.771 1.278 0.00 0.00 +0.056 A ATOM 6 C LIG 1 1.323 0.190 0.995 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.443 0.993 0.736 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.213 2.372 0.692 0.00 0.00 +0.133 A ATOM 9 N LIG 1 1.031 2.976 0.964 0.00 0.00 -0.261 NA ATOM 10 C LIG 1 -0.004 2.158 1.269 0.00 0.00 +0.123 A BRANCH 7 11 ATOM 11 N LIG 1 3.666 0.377 0.440 0.00 0.00 -0.340 N ATOM 12 H LIG 1 3.688 -0.596 0.740 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 4.923 1.091 0.708 0.00 0.00 +0.073 C ATOM 14 C LIG 1 5.904 0.151 1.421 0.00 0.00 +0.037 C ATOM 15 C LIG 1 7.260 0.834 1.597 0.00 0.00 +0.086 C ATOM 16 N LIG 1 7.846 1.304 0.336 0.00 0.00 -0.294 NA ATOM 17 C LIG 1 6.916 2.182 -0.388 0.00 0.00 +0.086 C ATOM 18 C LIG 1 5.528 1.575 -0.611 0.00 0.00 +0.037 C BRANCH 16 19 ATOM 19 C LIG 1 8.377 0.218 -0.536 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 9.370 -0.801 0.066 0.00 0.00 +0.402 C ATOM 21 F LIG 1 10.383 -0.199 0.728 0.00 0.00 -0.169 F ATOM 22 F LIG 1 9.913 -1.560 -0.917 0.00 0.00 -0.169 F ATOM 23 F LIG 1 8.752 -1.649 0.922 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -2.267 -2.198 1.647 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -3.202 -2.463 0.462 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -2.453 -3.066 -0.603 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -3.013 -2.926 -1.399 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.906 -1.197 -0.068 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -4.763 -1.520 -1.238 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -5.142 -0.295 -1.971 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -6.464 0.305 -1.560 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -7.550 -0.569 -1.382 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -8.818 -0.066 -1.089 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -9.002 1.310 -0.957 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.925 2.182 -1.128 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.263 -2.038 -1.534 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -6.658 1.683 -1.436 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.927 -2.356 -0.841 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10