REMARK Name = BDB006558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.493 3.059 -0.908 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.819 1.758 -1.173 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.268 0.465 -0.758 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.333 -0.472 -1.203 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.476 -1.846 -0.938 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.596 -2.270 -0.217 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.554 -1.357 0.222 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.658 0.229 -1.871 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.391 0.013 -0.030 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.368 1.581 -1.868 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.250 2.603 -2.502 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.727 -1.874 0.980 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.897 -1.158 0.849 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.953 -0.440 0.140 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.631 -2.900 1.643 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.130 -1.582 1.496 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.759 -2.777 0.767 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.089 -0.401 1.588 0.00 0.00 -0.009 A ATOM 19 C LIG 1 7.401 0.229 2.808 0.00 0.00 +0.047 A ATOM 20 CL LIG 1 6.737 -0.285 4.319 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 8.276 1.321 2.850 0.00 0.00 +0.040 A ATOM 22 C LIG 1 8.846 1.801 1.675 0.00 0.00 +0.042 A ATOM 23 CL LIG 1 9.921 3.143 1.729 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 8.548 1.204 0.456 0.00 0.00 +0.020 A ATOM 25 C LIG 1 7.675 0.115 0.412 0.00 0.00 +0.008 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.814 -0.388 -2.526 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -3.101 -0.199 -1.758 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.237 0.303 -2.409 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.444 0.459 -1.721 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.552 0.105 -0.369 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.418 -0.406 0.278 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.209 -0.561 -0.409 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -6.819 0.279 0.357 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.610 -0.797 0.808 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -8.768 -0.570 1.569 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -9.173 0.731 1.860 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.420 1.808 1.402 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.255 1.584 0.662 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.275 -2.208 0.533 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -7.285 -3.112 1.348 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.048 -2.429 -0.772 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -6.856 -3.388 -0.824 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 8