REMARK Name = BDB007673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.233 0.053 -1.868 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.706 0.974 -1.253 0.00 0.00 +0.244 C ATOM 3 N LIG 1 1.304 2.199 -1.069 0.00 0.00 -0.309 N ATOM 4 H LIG 1 0.857 2.921 -0.521 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.650 0.797 -0.665 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.063 1.477 0.484 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.347 1.262 0.995 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.226 0.366 0.377 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -2.807 -0.324 -0.759 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.522 -0.113 -1.275 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 O LIG 1 -4.444 0.264 0.986 0.00 0.00 -0.488 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.416 -0.621 0.427 0.00 0.00 +0.189 C ATOM 13 C LIG 1 -6.152 0.019 -0.764 0.00 0.00 +0.129 C ATOM 14 N LIG 1 -7.601 -0.102 -0.508 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -7.695 -0.037 0.957 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -6.511 -0.837 1.475 0.00 0.00 +0.061 C BRANCH 14 17 ATOM 17 C LIG 1 -8.147 -1.362 -1.084 0.00 0.00 +0.198 C BRANCH 17 18 ATOM 18 C LIG 1 -9.644 -1.680 -0.886 0.00 0.00 +0.402 C ATOM 19 F LIG 1 -10.000 -2.732 -1.664 0.00 0.00 -0.169 F ATOM 20 F LIG 1 -10.440 -0.643 -1.221 0.00 0.00 -0.169 F ATOM 21 F LIG 1 -9.917 -2.026 0.392 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 2.670 2.470 -1.483 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 3.670 2.374 -0.322 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 3.256 3.251 0.741 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 3.709 2.893 1.533 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 3.827 0.941 0.233 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 4.683 0.928 1.448 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 6.122 1.062 1.135 0.00 0.00 +0.120 C ATOM 29 C LIG 1 6.777 -0.178 0.565 0.00 0.00 -0.030 A ATOM 30 C LIG 1 6.222 -1.453 0.779 0.00 0.00 -0.042 A ATOM 31 C LIG 1 6.867 -2.588 0.270 0.00 0.00 +0.004 A ATOM 32 C LIG 1 8.068 -2.462 -0.428 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.631 -1.203 -0.624 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.904 -1.596 1.497 0.00 0.00 +0.051 C ATOM 35 C LIG 1 7.992 -0.067 -0.128 0.00 0.00 +0.005 A ATOM 36 C LIG 1 4.487 -0.311 2.228 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10