REMARK Name = BDB065067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.591 1.243 2.458 0.00 0.00 -0.288 N ATOM 2 C LIG 1 2.499 0.160 2.306 0.00 0.00 +0.148 A ATOM 3 C LIG 1 2.931 -0.509 3.443 0.00 0.00 +0.036 A ATOM 4 C LIG 1 3.808 -1.553 3.229 0.00 0.00 +0.124 A ATOM 5 N LIG 1 4.241 -1.924 2.011 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 3.764 -1.211 0.983 0.00 0.00 +0.181 A ATOM 7 C LIG 1 2.480 -0.118 4.768 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.638 0.913 4.886 0.00 0.00 +0.071 A ATOM 9 N LIG 1 2.921 -0.172 1.068 0.00 0.00 -0.208 NA ATOM 10 C LIG 1 1.145 1.660 3.700 0.00 0.00 +0.253 A ATOM 11 O LIG 1 0.378 2.602 3.888 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.187 -1.606 -0.340 0.00 0.00 +0.124 A ATOM 13 N LIG 1 4.662 -0.748 -1.308 0.00 0.00 -0.257 N ATOM 14 N LIG 1 4.949 -1.367 -2.481 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 4.688 -2.651 -2.233 0.00 0.00 +0.155 A ATOM 16 C LIG 1 4.221 -2.857 -0.926 0.00 0.00 +0.089 A ATOM 17 CL LIG 1 3.769 -4.359 -0.281 0.00 0.00 -0.080 Cl BRANCH 13 18 ATOM 18 C LIG 1 4.912 0.691 -1.203 0.00 0.00 +0.102 C ATOM 19 C LIG 1 3.893 1.484 -2.021 0.00 0.00 +0.032 C ATOM 20 C LIG 1 6.344 1.051 -1.608 0.00 0.00 +0.032 C ENDBRANCH 13 18 ENDBRANCH 6 12 BRANCH 1 21 ATOM 21 C LIG 1 1.060 1.890 1.265 0.00 0.00 +0.162 C BRANCH 21 25 ATOM 22 C LIG 1 -2.504 -0.098 -0.206 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -2.590 0.845 0.824 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -1.442 1.494 1.288 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -0.185 1.206 0.738 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -0.100 0.243 -0.277 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -1.248 -0.406 -0.740 0.00 0.00 +0.012 A BRANCH 22 29 ATOM 28 N LIG 1 -4.796 -0.198 -1.278 0.00 0.00 -0.327 N ATOM 29 C LIG 1 -3.691 -0.794 -0.701 0.00 0.00 +0.142 A ATOM 30 N LIG 1 -3.843 -2.106 -0.685 0.00 0.00 -0.224 NA ATOM 31 C LIG 1 -5.098 -2.379 -1.204 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -5.701 -1.189 -1.567 0.00 0.00 +0.120 A BRANCH 31 33 ATOM 33 C LIG 1 -5.634 -3.776 -1.321 0.00 0.00 +0.436 C ATOM 34 F LIG 1 -6.910 -3.789 -1.801 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -5.669 -4.423 -0.125 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -4.899 -4.543 -2.169 0.00 0.00 -0.164 F ENDBRANCH 31 33 BRANCH 28 38 ATOM 37 C LIG 1 -5.231 1.450 -3.078 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -4.979 1.219 -1.586 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -6.090 1.834 -0.736 0.00 0.00 +0.030 C ENDBRANCH 28 38 ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7