REMARK Name = BDB044964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 -0.189 4.375 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.859 0.403 2.950 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.373 -0.047 2.159 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.375 -0.456 2.748 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.344 0.117 0.765 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.936 -0.066 0.022 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.221 0.306 0.817 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.110 -0.163 2.268 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.948 0.684 -1.313 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.146 -0.019 -2.514 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.179 0.652 -3.738 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.021 2.035 -3.773 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.058 2.863 -5.281 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.832 2.752 -2.594 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.799 2.080 -1.370 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.498 -0.231 0.174 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.457 0.672 -0.316 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.623 0.206 -0.923 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.783 1.330 -1.518 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.855 -1.161 -1.052 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.913 -2.067 -0.570 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.743 -1.607 0.039 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.595 -0.256 0.028 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 2.714 0.702 0.422 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.655 2.170 0.070 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.646 1.278 -0.619 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.004 -1.718 0.259 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 2.225 -2.625 -1.258 0.00 0.00 +0.031 S ATOM 29 O LIG 1 2.735 -3.942 -0.938 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 1.028 -2.480 -2.060 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 3.427 -1.751 -2.053 0.00 0.00 -0.191 NA ATOM 32 H LIG 1 3.104 -1.467 -2.982 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 4.775 -2.323 -2.023 0.00 0.00 +0.076 C ATOM 34 C LIG 1 5.723 -2.015 -0.901 0.00 0.00 +0.022 C ATOM 35 C LIG 1 5.970 -1.447 -2.268 0.00 0.00 +0.022 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 36 ATOM 36 C LIG 1 -0.797 1.943 3.023 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.992 2.567 3.687 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.192 2.655 4.886 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.896 3.029 2.804 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.611 3.398 3.367 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11