REMARK Name = BDB051936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 -1.773 -0.075 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -2.873 -2.141 -0.706 0.00 0.00 +0.101 C ATOM 3 N LIG 1 -2.806 -1.748 -2.125 0.00 0.00 -0.305 NA ATOM 4 H LIG 1 -2.256 -0.899 -2.255 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -2.202 -2.906 -2.744 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -3.163 -4.121 -2.507 0.00 0.00 +0.109 C ATOM 7 S LIG 1 -4.885 -3.688 -1.722 0.00 0.00 -0.040 S ATOM 8 O LIG 1 -5.780 -2.929 -2.903 0.00 0.00 -0.162 OA ATOM 9 C LIG 1 -0.739 -3.008 -2.126 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -4.338 -2.337 -0.434 0.00 0.00 +0.113 C ATOM 11 C LIG 1 -0.507 -2.288 -0.739 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.877 -2.245 -0.230 0.00 0.00 -0.021 A ATOM 13 C LIG 1 1.180 -2.668 1.070 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.483 -2.575 1.569 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.514 -2.063 0.773 0.00 0.00 -0.047 A ATOM 16 C LIG 1 3.223 -1.683 -0.543 0.00 0.00 +0.004 A ATOM 17 C LIG 1 1.918 -1.772 -1.037 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 4.908 -1.897 1.335 0.00 0.00 +0.038 C BRANCH 18 19 ATOM 19 C LIG 1 5.388 -0.443 1.340 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 4.524 0.467 2.216 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 O LIG 1 5.012 1.810 2.064 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 4.085 2.710 2.520 0.00 0.00 +0.177 A ATOM 23 C LIG 1 3.171 3.310 1.650 0.00 0.00 +0.120 A ATOM 24 CL LIG 1 3.115 2.884 -0.021 0.00 0.00 -0.077 Cl ATOM 25 C LIG 1 2.272 4.255 2.150 0.00 0.00 +0.145 A ATOM 26 F LIG 1 1.365 4.825 1.344 0.00 0.00 -0.204 F ATOM 27 C LIG 1 2.287 4.621 3.495 0.00 0.00 +0.043 A ATOM 28 C LIG 1 3.207 4.031 4.360 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.100 3.081 3.866 0.00 0.00 +0.166 A ATOM 30 F LIG 1 4.976 2.518 4.710 0.00 0.00 -0.202 F ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 32 ATOM 31 N LIG 1 -1.057 0.086 1.460 0.00 0.00 -0.290 N ATOM 32 C LIG 1 -1.641 -1.159 1.268 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -2.234 -1.783 2.151 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 -0.987 0.638 2.795 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -0.390 -0.129 3.945 0.00 0.00 +0.024 C ATOM 36 C LIG 1 0.339 1.053 3.388 0.00 0.00 +0.024 C ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 -0.624 0.972 0.367 0.00 0.00 +0.143 C BRANCH 37 41 ATOM 38 C LIG 1 -2.588 2.017 -2.775 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -1.505 1.683 -1.931 0.00 0.00 -0.004 A ATOM 40 C LIG 1 -0.123 1.531 -2.524 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -1.741 1.429 -0.557 0.00 0.00 -0.024 A ATOM 42 C LIG 1 -3.034 1.634 -0.045 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -4.085 2.011 -0.875 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.864 2.194 -2.237 0.00 0.00 +0.046 A BRANCH 38 46 ATOM 45 C LIG 1 -3.396 2.121 -5.011 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -2.298 2.155 -4.109 0.00 0.00 -0.495 OA ENDBRANCH 38 46 ENDBRANCH 37 41 ENDBRANCH 31 37 ENDBRANCH 1 32 TORSDOF 11