REMARK Name = BDB006442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 -2.553 3.661 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.209 -2.453 2.188 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.810 -2.253 1.206 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.194 -2.216 -0.046 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.931 -2.032 -1.230 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.318 -1.880 -1.135 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.957 -1.901 0.106 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.165 -2.388 0.166 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.212 -2.101 1.278 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.419 -2.539 1.517 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.791 -2.739 2.068 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.431 -1.738 0.233 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -5.042 -0.960 -0.727 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -4.470 -0.388 -1.332 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -5.032 -2.252 1.171 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.447 -0.626 -0.648 0.00 0.00 +0.142 C BRANCH 16 17 ATOM 17 C LIG 1 -6.655 0.690 0.050 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -6.759 1.876 -0.684 0.00 0.00 +0.131 A ATOM 19 F LIG 1 -6.681 1.841 -2.022 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -6.935 3.104 -0.057 0.00 0.00 +0.077 A ATOM 21 C LIG 1 -7.000 3.146 1.329 0.00 0.00 +0.126 A ATOM 22 F LIG 1 -7.168 4.324 1.945 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.890 1.986 2.089 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -6.714 0.757 1.450 0.00 0.00 +0.011 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 2.170 -2.458 -0.896 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.009 -1.206 -1.007 0.00 0.00 -0.028 A ATOM 27 C LIG 1 2.430 0.068 -1.065 0.00 0.00 +0.006 A ATOM 28 C LIG 1 3.227 1.210 -1.195 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.624 1.115 -1.284 0.00 0.00 -0.018 A ATOM 30 C LIG 1 5.197 -0.165 -1.242 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.403 -1.309 -1.110 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 5.461 2.319 -1.419 0.00 0.00 -0.018 A ATOM 33 C LIG 1 5.354 3.380 -0.505 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.148 4.523 -0.631 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.063 4.625 -1.675 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.185 3.585 -2.593 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.391 2.442 -2.465 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 6