REMARK Name = BDB023444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.685 -0.020 0.719 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.635 -0.482 0.258 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.360 0.839 0.116 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.583 1.885 0.589 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.009 3.203 0.599 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.291 3.505 0.098 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.075 2.442 -0.406 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.609 1.122 -0.394 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -3.388 0.150 -0.884 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.690 1.330 1.036 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.558 1.961 1.607 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.396 -1.364 1.268 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.416 -2.236 0.838 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.138 -3.019 1.744 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.872 -2.925 3.104 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.760 -3.882 4.222 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.897 -2.046 3.565 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.174 -1.265 2.657 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.769 4.956 0.081 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.081 5.726 -1.051 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -4.289 5.134 -0.028 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -2.385 5.575 1.315 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -2.685 4.995 2.036 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 1.746 -0.892 1.186 0.00 0.00 +0.147 C BRANCH 24 26 ATOM 25 C LIG 1 4.298 -1.081 1.081 0.00 0.00 +0.032 A ATOM 26 C LIG 1 3.078 -0.704 0.474 0.00 0.00 -0.015 A ATOM 27 C LIG 1 3.121 -0.211 -0.846 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.327 -0.092 -1.539 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.513 -0.477 -0.929 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 6.998 -0.340 -1.786 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 5.505 -0.971 0.371 0.00 0.00 +0.036 A BRANCH 25 33 ATOM 32 C LIG 1 4.678 -0.115 3.587 0.00 0.00 +0.112 C ATOM 33 S LIG 1 4.356 -1.710 2.785 0.00 0.00 -0.015 S ATOM 34 O LIG 1 5.738 -2.616 2.913 0.00 0.00 -0.157 OA ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 O LIG 1 -0.530 -0.969 -1.080 0.00 0.00 -0.347 OA BRANCH 35 36 ATOM 36 C LIG 1 0.061 -2.244 -1.287 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 C LIG 1 -0.224 -2.669 -2.714 0.00 0.00 +0.017 C ATOM 38 C LIG 1 0.836 -3.468 -3.451 0.00 0.00 +0.012 C ATOM 39 C LIG 1 0.598 -2.031 -3.817 0.00 0.00 +0.012 C BRANCH 37 40 ATOM 40 C LIG 1 -1.671 -2.978 -3.001 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 -2.051 -4.145 -2.283 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -1.532 -4.880 -2.652 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11