REMARK Name = BDB055453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.012 -0.752 0.315 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.368 -0.475 0.730 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.024 0.691 0.276 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.293 1.738 -0.530 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -4.373 0.917 0.657 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -5.036 -0.041 1.444 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -4.387 -1.195 1.868 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.060 -1.410 1.510 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -5.111 2.130 0.270 0.00 0.00 -0.016 A ATOM 10 C LIG 1 -4.933 3.331 0.974 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -5.638 4.475 0.603 0.00 0.00 +0.042 A ATOM 12 CL LIG 1 -5.406 5.941 1.474 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -6.530 4.442 -0.468 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.719 3.254 -1.172 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.015 2.106 -0.804 0.00 0.00 +0.008 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.111 -1.053 1.565 0.00 0.00 +0.075 S ATOM 17 O LIG 1 -0.125 -0.121 2.650 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.115 -2.479 1.814 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.675 -0.555 0.834 0.00 0.00 +0.112 A ATOM 20 C LIG 1 2.837 -1.363 0.830 0.00 0.00 -0.017 A ATOM 21 C LIG 1 2.884 -2.683 1.558 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.976 -0.902 0.116 0.00 0.00 -0.004 A ATOM 23 C LIG 1 5.216 -1.752 -0.016 0.00 0.00 +0.048 C ATOM 24 C LIG 1 3.961 0.389 -0.448 0.00 0.00 +0.125 A ATOM 25 C LIG 1 2.822 1.188 -0.401 0.00 0.00 +0.048 A ATOM 26 C LIG 1 1.684 0.720 0.242 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 5.070 0.862 -1.102 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.811 1.779 -0.287 0.00 0.00 +0.278 C ATOM 29 C LIG 1 7.289 1.516 -0.561 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 5.501 3.248 -0.612 0.00 0.00 +0.346 C ATOM 31 O LIG 1 4.859 3.639 -1.575 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 6.007 4.119 0.299 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 6.476 3.705 1.048 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 -0.833 -1.323 -1.051 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -0.448 -2.795 -1.162 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -1.173 -5.205 -1.078 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -1.562 -3.765 -0.774 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11