REMARK Name = BDB007913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.568 1.089 -0.761 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.450 0.710 -0.008 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.665 0.145 -0.629 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.679 -0.059 -2.014 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.444 0.307 -2.767 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.559 0.872 -2.144 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.780 1.678 -0.086 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 -3.756 0.651 0.121 0.00 0.00 -0.459 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.742 0.061 1.350 0.00 0.00 +0.315 C ATOM 10 O LIG 1 -2.983 0.355 2.265 0.00 0.00 -0.250 OA BRANCH 9 12 ATOM 11 C LIG 1 -4.476 -2.057 2.487 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -4.820 -1.014 1.422 0.00 0.00 +0.125 C BRANCH 12 13 ATOM 13 C LIG 1 -6.197 -0.415 1.646 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -7.213 -0.619 0.701 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.483 -0.072 0.893 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.752 0.685 2.032 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.753 0.896 2.978 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.482 0.350 2.788 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 C LIG 1 1.897 -0.651 -2.688 0.00 0.00 +0.060 C BRANCH 19 20 ATOM 20 C LIG 1 3.007 0.389 -2.895 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LIG 1 2.663 1.417 -3.961 0.00 0.00 +0.318 C ATOM 22 O LIG 1 2.922 2.611 -3.904 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 2.080 0.914 -5.069 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 2.009 1.690 -5.664 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 S LIG 1 4.590 -0.426 -3.383 0.00 0.00 -0.145 S BRANCH 25 26 ATOM 26 C LIG 1 5.215 -0.902 -1.735 0.00 0.00 +0.074 C BRANCH 26 27 ATOM 27 C LIG 1 5.891 0.273 -1.026 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 6.370 -0.127 0.351 0.00 0.00 -0.046 A ATOM 29 C LIG 1 7.626 -0.731 0.516 0.00 0.00 +0.006 A ATOM 30 C LIG 1 8.060 -1.118 1.785 0.00 0.00 +0.038 A ATOM 31 C LIG 1 7.238 -0.905 2.885 0.00 0.00 +0.123 A ATOM 32 F LIG 1 7.655 -1.278 4.102 0.00 0.00 -0.205 F ATOM 33 C LIG 1 5.990 -0.311 2.741 0.00 0.00 +0.038 A ATOM 34 C LIG 1 5.553 0.077 1.474 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 13