REMARK Name = BDB006266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.668 -0.312 -0.009 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.631 0.447 -0.590 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.500 -0.314 -0.382 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.956 -0.367 -0.649 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.318 -1.733 -0.156 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.180 -2.416 0.377 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.108 -3.530 0.870 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.080 -1.495 0.197 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.226 -1.541 0.406 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.603 -2.273 -0.257 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.656 -1.533 -0.952 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.910 -2.001 -1.064 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -7.130 -1.113 -1.889 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.265 -3.323 -0.473 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.386 -3.814 -0.532 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.226 -3.970 0.153 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -5.450 -4.872 0.558 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -3.950 -3.470 0.260 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.504 0.745 0.959 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.334 -0.443 0.360 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 4.065 -0.778 0.045 0.00 0.00 +0.247 A ATOM 22 C LIG 1 2.990 0.053 0.282 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.277 1.233 0.923 0.00 0.00 +0.149 A ATOM 24 N LIG 1 4.526 1.610 1.257 0.00 0.00 -0.201 NA BRANCH 19 26 ATOM 25 C LIG 1 7.776 0.207 1.021 0.00 0.00 +0.280 C ATOM 26 O LIG 1 6.768 1.166 1.309 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.862 -1.939 -0.671 0.00 0.00 -0.478 OA ATOM 28 C LIG 1 4.945 -2.858 -0.581 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.558 0.780 0.142 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -2.971 1.941 -0.537 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.527 3.019 0.158 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.679 2.958 1.545 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.274 1.812 2.234 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.718 0.733 1.539 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.245 4.066 2.258 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.701 4.966 2.830 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 0.747 1.713 -1.403 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.929 1.727 -2.370 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.672 2.990 -0.572 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 7