REMARK Name = BDB031956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 -1.850 0.917 0.00 0.00 +0.004 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.192 -0.423 0.748 0.00 0.00 +0.041 C BRANCH 2 3 ATOM 3 C LIG 1 -2.066 0.056 1.911 0.00 0.00 +0.229 C BRANCH 3 4 ATOM 4 O LIG 1 -3.192 -0.803 2.107 0.00 0.00 -0.492 OA BRANCH 4 8 ATOM 5 C LIG 1 -6.824 -0.330 0.102 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -5.763 0.524 -0.224 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -4.527 0.405 0.423 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.337 -0.572 1.399 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -5.391 -1.434 1.712 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -6.626 -1.319 1.069 0.00 0.00 +0.012 A BRANCH 5 12 ATOM 11 C LIG 1 -8.981 0.827 -0.291 0.00 0.00 -0.029 C ATOM 12 C LIG 1 -8.139 -0.203 -0.581 0.00 0.00 -0.007 C BRANCH 12 13 ATOM 13 C LIG 1 -8.534 -1.206 -1.603 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -7.997 -1.119 -2.899 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -8.373 -2.078 -3.856 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -9.259 -3.087 -3.498 0.00 0.00 +0.066 A ATOM 17 N LIG 1 -9.418 -3.843 -4.629 0.00 0.00 -0.277 N ATOM 18 H LIG 1 -9.994 -4.669 -4.744 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 -8.713 -3.407 -5.688 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -9.805 -3.203 -2.216 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -8.076 -2.333 -5.212 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -9.421 -2.242 -1.274 0.00 0.00 +0.010 A ENDBRANCH 12 13 BRANCH 11 23 ATOM 23 C LIG 1 -8.636 1.848 0.730 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -8.213 3.131 0.357 0.00 0.00 +0.132 A ATOM 25 F LIG 1 -8.113 3.458 -0.941 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -7.878 4.090 1.308 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -7.963 3.764 2.658 0.00 0.00 +0.044 A ATOM 28 CL LIG 1 -7.550 4.939 3.845 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -8.381 2.495 3.056 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -8.718 1.538 2.095 0.00 0.00 +0.012 A ENDBRANCH 11 23 BRANCH 11 32 ATOM 31 C LIG 1 -11.509 0.727 -0.127 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -10.307 1.100 -0.988 0.00 0.00 +0.033 C ENDBRANCH 11 32 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.370 -2.053 2.037 0.00 0.00 +0.009 C BRANCH 33 34 ATOM 34 C LIG 1 1.742 -1.435 1.744 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 1.915 0.000 2.226 0.00 0.00 +0.216 C ATOM 36 N LIG 1 3.147 0.601 1.972 0.00 0.00 -0.298 N ATOM 37 C LIG 1 4.135 0.062 1.019 0.00 0.00 +0.126 C ATOM 38 C LIG 1 5.567 0.534 1.325 0.00 0.00 +0.127 C ATOM 39 N LIG 1 5.603 1.991 1.489 0.00 0.00 -0.294 N ATOM 40 C LIG 1 5.901 2.876 0.452 0.00 0.00 +0.249 C ATOM 41 O LIG 1 5.564 4.056 0.442 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 4.713 2.464 2.550 0.00 0.00 +0.127 C ATOM 43 C LIG 1 3.265 2.043 2.265 0.00 0.00 +0.126 C ATOM 44 O LIG 1 1.021 0.587 2.835 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 45 C LIG 1 6.706 2.381 -0.673 0.00 0.00 +0.072 A ATOM 46 C LIG 1 6.140 2.307 -1.941 0.00 0.00 +0.135 A ATOM 47 F LIG 1 4.859 2.646 -2.147 0.00 0.00 -0.205 F ATOM 48 C LIG 1 6.888 1.828 -3.012 0.00 0.00 +0.039 A ATOM 49 C LIG 1 8.210 1.423 -2.811 0.00 0.00 +0.007 A ATOM 50 C LIG 1 8.796 1.506 -1.537 0.00 0.00 -0.041 A ATOM 51 C LIG 1 8.035 1.996 -0.466 0.00 0.00 +0.020 A BRANCH 50 52 ATOM 52 C LIG 1 10.213 1.031 -1.310 0.00 0.00 +0.093 C BRANCH 52 53 ATOM 53 C LIG 1 10.337 -0.408 -0.815 0.00 0.00 +0.074 A ATOM 54 C LIG 1 11.700 -0.979 -0.648 0.00 0.00 +0.011 A ATOM 55 C LIG 1 11.795 -2.297 -0.208 0.00 0.00 +0.050 A ATOM 56 C LIG 1 13.045 -2.904 -0.032 0.00 0.00 +0.014 A ATOM 57 C LIG 1 14.208 -2.182 -0.297 0.00 0.00 +0.001 A ATOM 58 C LIG 1 14.121 -0.860 -0.733 0.00 0.00 +0.001 A ATOM 59 C LIG 1 10.563 -3.049 0.073 0.00 0.00 +0.272 A ATOM 60 O LIG 1 10.595 -4.213 0.455 0.00 0.00 -0.266 OA ATOM 61 N LIG 1 9.386 -2.369 -0.114 0.00 0.00 -0.242 N ATOM 62 H LIG 1 8.527 -2.878 0.067 0.00 0.00 +0.192 HD ATOM 63 C LIG 1 12.872 -0.256 -0.909 0.00 0.00 +0.010 A ATOM 64 N LIG 1 9.258 -1.088 -0.549 0.00 0.00 -0.175 NA ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 40 45 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14