REMARK Name = BDB044975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.536 4.132 -0.070 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.586 2.678 -0.596 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.290 1.975 -0.176 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.758 2.623 -0.114 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.309 0.598 0.068 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.531 -0.245 -0.047 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.864 0.514 -0.325 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.778 1.984 0.076 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.388 -1.355 -1.095 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.919 -2.631 -0.829 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.831 -3.654 -1.776 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.215 -3.413 -3.001 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.107 -4.671 -4.168 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.686 -2.157 -3.286 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.774 -1.133 -2.340 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -4.072 -0.157 0.325 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.091 -0.684 -0.487 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.196 -1.315 0.085 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.428 -1.962 -0.927 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.308 -1.428 1.468 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.308 -0.905 2.285 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.198 -0.273 1.719 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.911 0.052 0.760 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.893 0.350 2.254 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.256 0.964 3.024 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.095 -0.479 3.237 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.259 -1.406 0.451 0.00 0.00 +0.211 C BRANCH 27 28 ATOM 28 S LIG 1 2.894 -1.909 0.971 0.00 0.00 +0.047 S ATOM 29 O LIG 1 2.959 -1.794 2.413 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 3.175 -3.182 0.337 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 N LIG 1 3.891 -0.742 0.253 0.00 0.00 -0.207 N ATOM 32 C LIG 1 5.269 -0.681 0.652 0.00 0.00 +0.054 A ATOM 33 C LIG 1 6.067 -0.301 -0.429 0.00 0.00 -0.023 A ATOM 34 C LIG 1 7.433 -0.108 -0.287 0.00 0.00 +0.005 A ATOM 35 C LIG 1 8.000 -0.289 0.975 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.196 -0.634 2.070 0.00 0.00 +0.002 A ATOM 37 C LIG 1 5.245 -0.081 -1.655 0.00 0.00 +0.058 C ATOM 38 C LIG 1 5.817 -0.815 1.915 0.00 0.00 +0.025 A ATOM 39 C LIG 1 3.895 -0.691 -1.250 0.00 0.00 +0.136 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -1.622 2.698 -2.136 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -2.884 3.280 -2.708 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -3.943 2.690 -2.841 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.757 4.569 -3.062 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.639 4.820 -3.409 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 10