REMARK Name = BDB036327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.750 0.726 1.946 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.415 -0.319 2.838 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.894 -0.805 2.938 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.000 -1.855 3.912 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.196 -2.139 4.525 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.894 -0.248 2.099 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.605 0.776 1.187 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.454 -1.155 3.942 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.312 1.291 1.211 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.143 1.272 1.701 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.769 -1.040 0.194 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -4.452 -1.361 -1.171 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.520 -0.309 -2.029 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -3.598 0.716 -2.054 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -3.767 1.758 -2.974 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -4.851 1.720 -3.841 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -5.722 0.646 -3.759 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -5.098 2.971 -4.987 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.221 0.706 -0.974 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -1.572 1.999 -1.133 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -1.462 -0.498 -1.219 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.914 0.642 0.583 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -5.578 -0.367 -2.872 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.491 -0.685 0.967 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -6.408 0.054 1.837 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.950 -0.063 0.390 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.658 1.344 0.221 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.801 0.362 -0.109 0.00 0.00 -0.033 A ATOM 29 C LIG 1 3.623 -0.845 -0.846 0.00 0.00 -0.017 A ATOM 30 C LIG 1 2.294 -1.276 -1.406 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.771 -1.642 -1.075 0.00 0.00 +0.117 A ATOM 32 N LIG 1 4.886 -2.830 -1.752 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 6.152 -3.214 -1.710 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 6.834 -2.283 -1.020 0.00 0.00 -0.246 N ATOM 35 C LIG 1 8.251 -2.450 -0.828 0.00 0.00 +0.175 C ATOM 36 C LIG 1 6.021 -1.266 -0.592 0.00 0.00 +0.107 A ATOM 37 C LIG 1 6.210 -0.094 0.134 0.00 0.00 +0.068 A ATOM 38 CL LIG 1 7.736 0.396 0.747 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 5.088 0.707 0.362 0.00 0.00 +0.026 A ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 2.087 1.917 -1.104 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 1.795 3.393 -0.993 0.00 0.00 +0.306 C ATOM 42 O LIG 1 2.637 4.222 -0.677 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 0.524 3.743 -1.282 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -0.117 3.011 -1.447 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 7 27 TORSDOF 8