REMARK Name = BDB055454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.995 -0.099 1.382 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.592 -0.486 0.129 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.794 0.114 -0.302 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.518 1.113 0.570 0.00 0.00 +0.046 C ATOM 5 C LIG 1 3.312 -0.222 -1.579 0.00 0.00 -0.013 A ATOM 6 C LIG 1 2.637 -1.175 -2.365 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.467 -1.781 -1.916 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.944 -1.433 -0.676 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 4.530 0.398 -2.124 0.00 0.00 -0.016 A ATOM 10 C LIG 1 4.509 1.715 -2.609 0.00 0.00 +0.030 A ATOM 11 C LIG 1 5.664 2.304 -3.136 0.00 0.00 +0.060 A ATOM 12 CL LIG 1 5.546 3.930 -3.711 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 6.857 1.577 -3.184 0.00 0.00 +0.059 A ATOM 14 CL LIG 1 8.322 2.237 -3.820 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 6.889 0.265 -2.707 0.00 0.00 +0.022 A ATOM 16 C LIG 1 5.734 -0.320 -2.183 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.022 1.284 1.377 0.00 0.00 +0.075 S ATOM 18 O LIG 1 0.574 2.306 0.537 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -0.351 1.601 2.752 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -1.518 0.739 0.527 0.00 0.00 +0.112 A ATOM 21 C LIG 1 -2.714 0.349 1.181 0.00 0.00 -0.017 A ATOM 22 C LIG 1 -2.863 0.431 2.682 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -3.820 -0.065 0.380 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -5.108 -0.535 1.016 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -3.729 -0.003 -1.026 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -2.552 0.407 -1.647 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -1.463 0.792 -0.876 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 -4.803 -0.420 -1.770 0.00 0.00 -0.478 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.260 0.531 -2.740 0.00 0.00 +0.278 C ATOM 30 C LIG 1 -5.146 -0.116 -4.117 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 -6.715 0.899 -2.455 0.00 0.00 +0.346 C ATOM 32 O LIG 1 -7.639 0.916 -3.253 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.929 1.289 -1.179 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 -7.885 1.499 -1.151 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 0.711 -1.174 2.360 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 1.518 -0.937 3.636 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 2.048 -1.794 5.945 0.00 0.00 +0.004 C ATOM 38 C LIG 1 1.244 -2.023 4.676 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11