REMARK Name = BDB005972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.801 -0.771 1.481 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.705 0.178 0.454 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.475 0.474 -0.136 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.314 -0.207 0.256 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.988 0.080 -0.414 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.178 -0.255 0.417 0.00 0.00 -0.287 N ATOM 7 C LIG 1 0.149 -1.280 1.352 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.179 -1.945 1.659 0.00 0.00 +0.131 C ATOM 9 O LIG 1 1.162 -1.686 1.927 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.403 -1.174 1.261 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.644 -1.455 1.864 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.896 -0.519 -1.816 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.013 0.319 -2.939 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.939 -0.204 -4.233 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.749 -1.570 -4.418 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.657 -2.214 -6.010 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.633 -2.418 -3.320 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.709 -1.896 -2.026 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.455 0.407 0.082 0.00 0.00 +0.077 C ATOM 20 C LIG 1 2.079 1.132 1.282 0.00 0.00 +0.023 C ATOM 21 C LIG 1 3.296 1.974 0.878 0.00 0.00 +0.008 C ATOM 22 C LIG 1 4.079 1.401 -0.319 0.00 0.00 +0.022 C ATOM 23 C LIG 1 3.923 -0.126 -0.396 0.00 0.00 +0.008 C ATOM 24 C LIG 1 2.460 -0.531 -0.615 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 5.546 1.900 -0.380 0.00 0.00 +0.148 C BRANCH 25 26 ATOM 26 C LIG 1 6.458 1.437 0.736 0.00 0.00 -0.016 A ATOM 27 C LIG 1 7.081 0.180 0.702 0.00 0.00 +0.044 A ATOM 28 C LIG 1 7.910 -0.224 1.743 0.00 0.00 +0.124 A ATOM 29 F LIG 1 8.493 -1.429 1.694 0.00 0.00 -0.205 F ATOM 30 C LIG 1 8.146 0.605 2.833 0.00 0.00 +0.038 A ATOM 31 C LIG 1 7.545 1.860 2.881 0.00 0.00 +0.003 A ATOM 32 C LIG 1 6.710 2.273 1.839 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 O LIG 1 6.128 1.506 -1.626 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 5.612 1.926 -2.333 0.00 0.00 +0.210 HD ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 36 ATOM 35 C LIG 1 -6.133 -1.810 3.164 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -6.040 -0.957 2.033 0.00 0.00 -0.491 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 O LIG 1 -5.778 0.919 0.025 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.740 0.133 -0.696 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -8.127 0.537 -0.207 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -6.590 0.440 -2.184 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 8