REMARK Name = BDB017922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.788 -0.315 -0.835 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -1.102 0.847 0.035 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.235 1.060 0.715 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.226 0.589 -0.152 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.592 0.697 0.071 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.017 1.319 1.248 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.038 1.766 2.158 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.666 1.632 1.892 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -0.178 2.052 2.838 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.571 -0.200 -1.197 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.160 -0.806 -2.072 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.428 0.861 0.814 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.701 1.860 1.769 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.923 1.935 2.452 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.939 1.042 2.147 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.445 1.131 2.970 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.752 0.107 1.140 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.523 0.039 0.470 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 1 19 ATOM 19 C LIG 1 -1.067 -1.698 -0.415 0.00 0.00 +0.148 C BRANCH 19 21 ATOM 20 C LIG 1 -2.454 -3.761 -1.090 0.00 0.00 +0.094 A ATOM 21 C LIG 1 -1.853 -2.524 -1.421 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.963 -2.091 -2.759 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -2.668 -2.828 -3.714 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.264 -4.030 -3.357 0.00 0.00 +0.043 A ATOM 25 CL LIG 1 -4.133 -4.937 -4.531 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -3.155 -4.506 -2.056 0.00 0.00 +0.047 A BRANCH 20 28 ATOM 27 C LIG 1 -3.788 -3.952 1.363 0.00 0.00 +0.200 C ATOM 28 S LIG 1 -2.326 -4.513 0.533 0.00 0.00 -0.006 S ATOM 29 O LIG 1 -1.177 -3.951 1.214 0.00 0.00 -0.170 OA ATOM 30 O LIG 1 -2.441 -5.948 0.354 0.00 0.00 -0.170 OA ENDBRANCH 20 28 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 2 31 ATOM 31 O LIG 1 -1.150 2.013 -0.832 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.180 2.036 -1.819 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -1.813 2.969 -2.966 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -0.846 4.116 -2.714 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -0.394 2.921 -3.509 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -2.974 3.171 -3.921 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -2.578 3.773 -5.146 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -2.240 4.659 -4.936 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 BRANCH 6 39 ATOM 39 C LIG 1 4.488 1.468 1.589 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 5.042 0.302 2.437 0.00 0.00 +0.026 C ATOM 41 C LIG 1 5.124 -1.032 1.673 0.00 0.00 +0.034 C ATOM 42 C LIG 1 5.778 -2.110 2.531 0.00 0.00 +0.160 C ATOM 43 O LIG 1 7.070 -1.699 2.972 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 7.018 -0.521 3.771 0.00 0.00 +0.160 C ATOM 45 C LIG 1 6.441 0.645 2.979 0.00 0.00 +0.034 C ENDBRANCH 39 40 BRANCH 39 46 ATOM 46 O LIG 1 5.266 1.646 0.409 0.00 0.00 -0.387 OA ATOM 47 H LIG 1 4.804 2.291 -0.153 0.00 0.00 +0.210 HD ENDBRANCH 39 46 ENDBRANCH 6 39 TORSDOF 12