REMARK Name = BDB045523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.057 -1.795 -0.788 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -4.162 -1.012 -0.422 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -4.198 0.379 -0.442 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -5.504 0.747 0.006 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -6.161 -0.437 0.266 0.00 0.00 +0.204 A ATOM 6 C LIG 1 -3.046 1.071 -0.858 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -1.915 0.334 -1.230 0.00 0.00 +0.047 A ATOM 8 O LIG 1 -5.360 -1.501 0.011 0.00 0.00 -0.462 OA ATOM 9 C LIG 1 -1.915 -1.065 -1.172 0.00 0.00 +0.127 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -6.116 2.053 0.164 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -6.791 2.387 1.346 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -7.375 3.647 1.493 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.292 4.580 0.461 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.624 4.256 -0.718 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.037 2.997 -0.867 0.00 0.00 +0.008 A ENDBRANCH 4 10 BRANCH 1 16 ATOM 16 C LIG 1 -3.080 -3.300 -0.753 0.00 0.00 +0.042 C BRANCH 16 18 ATOM 17 C LIG 1 -3.191 -3.616 1.778 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -2.423 -3.900 0.495 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 9 19 ATOM 19 O LIG 1 -0.812 -1.777 -1.576 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 0.380 -1.456 -0.849 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 C LIG 1 1.448 -0.983 -1.831 0.00 0.00 +0.052 C BRANCH 21 22 ATOM 22 C LIG 1 2.752 -0.675 -1.105 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 S LIG 1 4.000 -0.082 -2.295 0.00 0.00 -0.124 S BRANCH 23 24 ATOM 24 C LIG 1 5.366 0.169 -1.164 0.00 0.00 +0.026 A ATOM 25 C LIG 1 5.506 1.295 -0.337 0.00 0.00 +0.055 A ATOM 26 CL LIG 1 4.354 2.586 -0.321 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.610 1.411 0.518 0.00 0.00 +0.025 A ATOM 28 C LIG 1 7.591 0.411 0.561 0.00 0.00 -0.035 A ATOM 29 C LIG 1 7.460 -0.701 -0.278 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.359 -0.819 -1.131 0.00 0.00 +0.016 A BRANCH 28 31 ATOM 31 C LIG 1 8.790 0.550 1.471 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 9.958 1.265 0.837 0.00 0.00 +0.309 C ATOM 33 O LIG 1 10.040 1.726 -0.288 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 11.003 1.366 1.686 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 11.684 1.843 1.164 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 9 19 TORSDOF 12