REMARK Name = BDB045103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.896 0.766 -1.250 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.607 0.301 -1.146 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.146 -0.959 -1.269 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.783 -1.725 -1.495 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -0.784 -1.252 -1.261 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.410 -2.679 -1.587 0.00 0.00 +0.051 C ATOM 7 C LIG 1 1.016 -2.806 -2.107 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.989 -2.072 -1.204 0.00 0.00 +0.080 C ATOM 9 C LIG 1 1.591 -0.622 -1.050 0.00 0.00 +0.162 C ATOM 10 O LIG 1 2.448 0.252 -0.922 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 0.137 -0.288 -1.008 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.241 1.161 -0.679 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.727 1.374 -0.880 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.506 2.512 -0.845 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -3.810 2.134 -1.064 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -4.609 2.756 -1.085 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.158 1.564 0.715 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.319 2.269 0.830 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 1.557 2.469 2.158 0.00 0.00 +0.169 A ATOM 20 C LIG 1 0.515 1.942 2.893 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -0.379 1.348 1.969 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.005 3.252 2.717 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.103 1.942 2.431 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.121 1.239 1.258 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.482 1.355 0.478 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.115 0.294 1.354 0.00 0.00 +0.067 A ATOM 27 C LIG 1 5.665 0.502 2.615 0.00 0.00 +0.091 A ATOM 28 C LIG 1 6.725 -0.308 3.045 0.00 0.00 +0.050 A ATOM 29 C LIG 1 7.187 -1.302 2.176 0.00 0.00 +0.043 A ATOM 30 C LIG 1 6.616 -1.494 0.916 0.00 0.00 +0.022 A ATOM 31 CL LIG 1 8.488 -2.318 2.676 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 5.558 -0.692 0.473 0.00 0.00 +0.029 A ATOM 33 N LIG 1 5.032 1.534 3.266 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -5.112 0.037 -1.496 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -5.194 -1.175 -1.647 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.162 0.907 -1.530 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -8.067 -0.092 -0.423 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -7.450 0.313 -1.750 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6