REMARK Name = BDB043827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.250 -0.562 -0.773 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.079 0.814 -0.255 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.110 1.997 -1.078 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.483 3.066 -0.269 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.611 4.377 -0.744 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.351 4.598 -2.097 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.018 3.556 -2.941 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.495 6.192 -2.734 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.681 2.565 0.990 0.00 0.00 -0.350 N ATOM 10 H LIG 1 0.957 3.106 1.800 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.141 2.251 -2.445 0.00 0.00 +0.012 A ATOM 12 C LIG 1 0.435 1.210 1.038 0.00 0.00 +0.110 A BRANCH 12 13 ATOM 13 C LIG 1 0.579 0.506 2.299 0.00 0.00 +0.283 C ATOM 14 N LIG 1 0.029 -0.749 2.375 0.00 0.00 -0.192 N ATOM 15 H LIG 1 -0.755 -0.973 1.756 0.00 0.00 +0.183 HD ATOM 16 O LIG 1 1.142 1.012 3.271 0.00 0.00 -0.266 OA BRANCH 14 17 ATOM 17 O LIG 1 -0.017 -1.320 3.673 0.00 0.00 -0.295 OA ATOM 18 H LIG 1 0.386 -0.616 4.225 0.00 0.00 +0.241 HD ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 0.942 -1.564 -0.713 0.00 0.00 +0.235 C ATOM 20 N LIG 1 2.211 -1.036 -0.744 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.341 -0.043 -0.592 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.738 -2.782 -0.703 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 3.364 -1.883 -0.547 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 4.627 -1.069 -0.594 0.00 0.00 -0.030 A ATOM 25 C LIG 1 5.124 -0.464 0.570 0.00 0.00 +0.005 A ATOM 26 C LIG 1 6.276 0.323 0.521 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.937 0.518 -0.690 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.445 -0.069 -1.855 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.293 -0.855 -1.809 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 30 ATOM 30 N LIG 1 -1.388 -1.143 -0.011 0.00 0.00 -0.291 NA ATOM 31 H LIG 1 -1.371 -2.147 -0.234 0.00 0.00 +0.124 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.702 -0.585 -0.406 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -3.077 0.663 0.425 0.00 0.00 +0.252 C ATOM 34 N LIG 1 -4.017 1.478 -0.179 0.00 0.00 -0.196 N ATOM 35 H LIG 1 -4.095 1.535 -1.188 0.00 0.00 +0.182 HD ATOM 36 O LIG 1 -2.624 0.938 1.536 0.00 0.00 -0.272 OA BRANCH 34 37 ATOM 37 O LIG 1 -4.276 2.686 0.516 0.00 0.00 -0.295 OA ATOM 38 H LIG 1 -3.716 2.593 1.320 0.00 0.00 +0.241 HD ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -3.826 -1.645 -0.362 0.00 0.00 +0.031 C BRANCH 39 41 ATOM 40 C LIG 1 -4.126 -1.843 2.188 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.909 -2.579 0.868 0.00 0.00 -0.015 C ATOM 42 C LIG 1 -5.044 -3.589 0.658 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 12