REMARK Name = BDB043534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.140 -0.633 0.387 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.287 0.287 0.625 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.645 -0.472 0.690 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.769 -1.633 -0.314 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.588 -1.834 -1.282 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.629 -0.824 -2.443 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.262 -1.686 -0.521 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.689 -2.423 -0.790 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.141 1.190 1.859 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.002 2.579 1.691 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.877 3.425 2.796 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.893 2.891 4.082 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.745 3.932 5.443 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.029 1.519 4.271 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.153 0.673 3.167 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.855 0.459 0.624 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.162 1.200 -0.528 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.264 2.057 -0.547 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.616 2.956 -1.971 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.077 2.192 0.574 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.786 1.462 1.724 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.684 0.603 1.749 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.238 -0.238 0.848 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.236 -2.488 1.770 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.715 -1.088 2.051 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.238 -0.119 -0.320 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 3.593 0.982 0.060 0.00 0.00 -0.024 S ATOM 28 O LIG 1 3.021 2.301 0.269 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.387 0.362 1.104 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.624 1.053 -1.453 0.00 0.00 +0.080 C ATOM 31 C LIG 1 3.811 1.603 -2.632 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.166 -0.340 -1.797 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.805 1.998 -1.174 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.721 -3.284 -1.843 0.00 0.00 +0.111 C BRANCH 34 35 ATOM 35 C LIG 1 -0.938 -3.576 -3.108 0.00 0.00 +0.211 C ATOM 36 O LIG 1 -1.417 -3.467 -4.231 0.00 0.00 -0.276 OA ATOM 37 N LIG 1 0.352 -3.964 -2.926 0.00 0.00 -0.329 N ATOM 38 H LIG 1 0.826 -3.674 -2.071 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 0.919 -4.038 -3.760 0.00 0.00 +0.145 HD ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9