REMARK Name = BDB041015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.209 2.855 2.184 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -2.454 1.675 1.312 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.520 0.760 0.787 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.045 0.663 0.935 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.416 -0.728 0.456 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.275 -1.161 -0.861 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -1.671 -0.984 -0.949 0.00 0.00 -0.252 N ATOM 8 O LIG 1 0.376 -1.715 -1.756 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -2.248 -0.086 -0.031 0.00 0.00 +0.135 A ATOM 10 N LIG 1 -3.587 0.217 0.221 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -3.686 1.412 0.869 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.561 1.848 0.185 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.431 2.713 0.881 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.028 3.801 0.241 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.766 4.032 -1.101 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.334 5.078 -1.716 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.921 3.193 -1.817 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.323 2.103 -1.180 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -4.763 -0.558 0.029 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -6.014 0.078 0.023 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.183 -0.674 -0.124 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.115 -2.058 -0.280 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.878 -2.695 -0.268 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.706 -1.955 -0.079 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 5 25 ATOM 25 N LIG 1 1.871 -0.820 0.330 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.252 -0.886 -0.609 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.671 -0.981 1.437 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.224 -1.129 2.572 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.134 -0.987 1.190 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.712 -0.170 0.205 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.101 -0.190 -0.004 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.901 -1.008 0.813 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.328 -1.792 1.817 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.946 -1.782 2.007 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.727 0.690 -1.060 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.912 0.203 -1.524 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.936 0.845 -2.158 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.994 1.943 -0.592 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 BRANCH 7 39 ATOM 39 C LIG 1 -2.322 -1.393 -2.212 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 C LIG 1 -2.302 -2.914 -2.442 0.00 0.00 +0.175 C BRANCH 40 41 ATOM 41 O LIG 1 -1.167 -3.315 -3.207 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 -0.375 -2.941 -2.766 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 8