REMARK Name = BDB005243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.928 -0.541 0.659 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.222 -1.145 0.142 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.259 -0.444 0.670 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.732 -0.437 0.660 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.988 0.760 1.521 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.789 1.274 2.098 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.638 2.125 2.958 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.732 0.509 1.478 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.619 0.468 1.474 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.302 1.157 1.914 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.667 2.500 2.168 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.764 3.689 1.971 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.978 2.794 2.602 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.938 1.796 2.737 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.594 0.487 2.444 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.768 -0.763 2.598 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.297 0.169 2.038 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.375 -0.388 -0.721 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.120 0.596 -1.707 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.146 1.729 -1.521 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.776 0.512 -2.953 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.679 -0.513 -3.223 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.465 -0.584 -4.750 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.941 -1.480 -2.265 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.293 -1.419 -1.030 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.998 -1.850 1.161 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.305 -0.924 0.366 0.00 0.00 +0.060 A ATOM 28 C LIG 1 2.982 -0.298 -0.687 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.317 -0.619 -0.960 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.980 -1.585 -0.193 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.318 -2.201 0.870 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 4.984 0.051 -2.105 0.00 0.00 +0.247 C ATOM 33 N LIG 1 6.310 0.390 -1.957 0.00 0.00 -0.293 N ATOM 34 C LIG 1 7.069 1.256 -2.854 0.00 0.00 +0.141 C ATOM 35 C LIG 1 7.515 2.041 -1.609 0.00 0.00 +0.149 C ATOM 36 C LIG 1 7.003 0.863 -0.760 0.00 0.00 +0.141 C ATOM 37 O LIG 1 4.340 0.270 -3.127 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 O LIG 1 8.922 2.347 -1.497 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 9.086 3.025 -2.175 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 29 32 BRANCH 26 41 ATOM 40 C LIG 1 2.600 -1.807 3.422 0.00 0.00 +0.277 C ATOM 41 O LIG 1 2.366 -2.499 2.192 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 -0.350 -2.264 -0.784 0.00 0.00 +0.083 C ATOM 43 C LIG 1 0.295 -3.557 -0.290 0.00 0.00 +0.030 C ATOM 44 C LIG 1 0.097 -1.911 -2.202 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 7