REMARK Name = BDB010001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.510 1.202 0.252 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.352 0.463 0.430 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.558 0.865 -0.526 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.121 1.828 -1.251 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.406 2.519 -2.270 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.683 2.188 -2.502 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.425 1.267 -1.842 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.877 0.552 -0.845 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.395 1.999 -0.794 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.093 3.050 4.091 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.960 2.057 2.975 0.00 0.00 -0.050 A ATOM 12 C LIG 1 2.840 2.080 2.135 0.00 0.00 +0.018 A ATOM 13 C LIG 1 2.693 1.135 1.107 0.00 0.00 +0.059 A ATOM 14 C LIG 1 3.694 0.175 0.900 0.00 0.00 +0.131 A ATOM 15 C LIG 1 4.796 0.128 1.759 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.925 1.061 2.791 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 3.508 -0.719 -0.121 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 4.689 -1.056 -0.852 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 4.300 -1.704 -2.180 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 3.612 -0.741 -3.143 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 O LIG 1 2.291 -0.445 -2.719 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 2.351 0.318 -2.109 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -2.358 2.938 -3.621 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -1.872 3.815 -4.317 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.641 2.556 -3.831 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -3.930 3.123 -4.575 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 27 ATOM 27 N LIG 1 -2.589 -0.426 -0.173 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.013 -1.258 -0.078 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.976 -0.789 -0.486 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -4.250 -1.029 -1.969 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -5.057 0.103 0.149 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -4.883 0.450 1.654 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -4.471 1.874 1.236 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -5.172 1.629 -0.111 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 0.100 -0.456 1.534 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 0.029 -1.918 1.145 0.00 0.00 -0.028 A ATOM 37 C LIG 1 0.637 -2.443 -0.005 0.00 0.00 +0.007 A ATOM 38 C LIG 1 0.545 -3.805 -0.306 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -0.145 -4.660 0.548 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -0.258 -6.335 0.178 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -0.744 -4.163 1.702 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -0.653 -2.801 2.001 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13