REMARK Name = BDB047922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.826 -0.730 -1.472 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -0.125 -0.107 -0.659 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.478 -0.055 -1.048 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -1.847 -0.633 -2.266 0.00 0.00 +0.128 A ATOM 5 F LIG 1 -3.123 -0.590 -2.670 0.00 0.00 -0.205 F ATOM 6 C LIG 1 -0.909 -1.254 -3.082 0.00 0.00 +0.042 A ATOM 7 C LIG 1 0.425 -1.302 -2.683 0.00 0.00 +0.048 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 2.161 -0.851 -1.206 0.00 0.00 -0.486 OA BRANCH 8 9 ATOM 9 C LIG 1 2.646 -0.278 0.013 0.00 0.00 +0.288 C BRANCH 9 12 ATOM 10 C LIG 1 4.596 -2.934 -0.671 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.879 -1.595 -0.128 0.00 0.00 +0.129 A ATOM 12 C LIG 1 4.115 -0.482 0.159 0.00 0.00 +0.120 A ATOM 13 N LIG 1 4.930 0.512 0.663 0.00 0.00 -0.210 NA ATOM 14 C LIG 1 6.139 -0.019 0.651 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.178 -1.306 0.180 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.409 0.571 1.068 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.619 -0.137 0.988 0.00 0.00 +0.014 A ATOM 18 C LIG 1 9.821 0.453 1.395 0.00 0.00 +0.021 A ATOM 19 C LIG 1 9.822 1.757 1.885 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 11.300 2.482 2.384 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 8.633 2.476 1.973 0.00 0.00 +0.021 A ATOM 22 C LIG 1 7.433 1.884 1.565 0.00 0.00 +0.014 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.509 0.605 -0.170 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 N LIG 1 -3.357 -0.353 0.548 0.00 0.00 -0.252 N ATOM 25 C LIG 1 -4.683 -0.582 0.222 0.00 0.00 +0.404 C ATOM 26 O LIG 1 -5.392 -1.373 0.830 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 -5.120 0.211 -0.786 0.00 0.00 -0.450 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.487 0.033 -1.192 0.00 0.00 +0.236 C BRANCH 28 29 ATOM 29 C LIG 1 -7.430 0.885 -0.333 0.00 0.00 +0.021 C ATOM 30 C LIG 1 -7.082 2.372 -0.432 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -8.882 0.649 -0.744 0.00 0.00 +0.010 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 BRANCH 24 32 ATOM 32 C LIG 1 -2.742 -1.166 1.611 0.00 0.00 +0.231 C BRANCH 32 33 ATOM 33 C LIG 1 -2.642 -0.435 2.945 0.00 0.00 +0.322 C ATOM 34 O LIG 1 -1.953 -0.824 3.877 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.408 0.678 3.031 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -3.963 0.781 2.233 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 12