REMARK Name = BDB013434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.255 -0.224 0.956 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.046 -0.181 2.342 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 1.330 0.150 3.452 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -1.220 -0.427 2.880 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -2.295 -0.737 2.045 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -2.116 -0.807 0.658 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.837 -0.557 0.132 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.627 -0.021 0.344 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.589 0.523 -1.038 0.00 0.00 -0.175 NA ATOM 10 C LIG 1 1.402 1.987 -1.085 0.00 0.00 +0.132 C BRANCH 9 11 ATOM 11 S LIG 1 2.687 -0.145 -2.147 0.00 0.00 +0.061 S ATOM 12 O LIG 1 2.479 0.487 -3.432 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 2.635 -1.587 -2.013 0.00 0.00 -0.153 OA BRANCH 11 16 ATOM 14 C LIG 1 6.242 -0.035 -0.190 0.00 0.00 +0.035 A ATOM 15 C LIG 1 4.992 -0.440 -0.670 0.00 0.00 +0.051 A ATOM 16 C LIG 1 4.267 0.393 -1.532 0.00 0.00 +0.107 A ATOM 17 C LIG 1 4.796 1.610 -1.962 0.00 0.00 +0.028 A ATOM 18 C LIG 1 6.040 2.014 -1.485 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.755 1.198 -0.600 0.00 0.00 +0.023 A BRANCH 14 22 ATOM 20 C LIG 1 8.539 -1.902 2.151 0.00 0.00 +0.109 C ATOM 21 C LIG 1 8.134 -0.723 1.302 0.00 0.00 +0.214 C ATOM 22 N LIG 1 6.913 -0.919 0.681 0.00 0.00 -0.286 N ATOM 23 H LIG 1 6.444 -1.795 0.876 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.840 0.277 1.240 0.00 0.00 -0.276 OA ENDBRANCH 14 22 ENDBRANCH 11 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 C LIG 1 -3.259 -1.183 -0.286 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 -4.468 -0.257 -0.112 0.00 0.00 -0.037 A ATOM 27 C LIG 1 -4.388 1.046 -0.651 0.00 0.00 +0.036 A ATOM 28 C LIG 1 -5.467 1.928 -0.497 0.00 0.00 +0.113 A ATOM 29 N LIG 1 -5.632 3.220 -0.918 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -6.831 3.630 -0.526 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -7.413 2.609 0.131 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -8.735 2.783 0.670 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -6.601 1.508 0.187 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -6.722 0.232 0.741 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -5.632 -0.637 0.580 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -3.582 -2.684 -0.187 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -2.427 -3.546 -0.615 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -1.920 -4.439 0.044 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.001 -3.286 -1.864 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -1.254 -3.907 -2.006 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 6 25 TORSDOF 10