REMARK Name = BDB026742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.882 0.412 -1.136 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.430 -0.769 -0.361 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.550 -0.311 0.764 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -1.699 0.300 0.162 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.361 1.448 -0.609 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.032 1.503 -1.309 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.367 2.495 -1.959 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.159 -1.873 -1.246 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.961 -1.608 -2.368 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.498 -2.651 -3.129 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.244 -3.973 -2.776 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.904 -5.253 -3.716 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.458 -4.262 -1.666 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.078 -3.220 -0.906 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.981 -1.406 1.722 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.162 -1.734 2.815 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.527 -2.754 3.697 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.712 -3.455 3.494 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.158 -4.715 4.578 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.539 -3.143 2.418 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.176 -2.121 1.538 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.269 0.477 -1.681 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 3.375 0.308 -0.606 0.00 0.00 +0.236 C ATOM 24 N LIG 1 3.200 1.025 0.561 0.00 0.00 -0.298 N ATOM 25 C LIG 1 2.640 2.360 0.730 0.00 0.00 +0.124 C ATOM 26 C LIG 1 3.381 2.410 2.079 0.00 0.00 +0.132 C ATOM 27 C LIG 1 4.227 1.230 1.577 0.00 0.00 +0.124 C ATOM 28 O LIG 1 4.402 -0.345 -0.784 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 2.518 2.148 3.339 0.00 0.00 +0.311 C ATOM 30 O LIG 1 1.561 1.382 3.400 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 2.894 2.862 4.434 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 3.665 3.443 4.299 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 2.450 -0.344 -2.976 0.00 0.00 +0.032 C BRANCH 33 35 ATOM 34 C LIG 1 2.621 -2.606 -4.082 0.00 0.00 +0.004 C ATOM 35 C LIG 1 2.912 -1.796 -2.827 0.00 0.00 -0.001 C ENDBRANCH 33 35 ENDBRANCH 22 33 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -1.532 2.714 0.256 0.00 0.00 +0.076 C BRANCH 36 37 ATOM 37 C LIG 1 -2.983 3.028 0.549 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -3.645 2.397 1.614 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.987 2.676 1.875 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -5.667 3.582 1.070 0.00 0.00 +0.123 A ATOM 41 F LIG 1 -6.955 3.849 1.320 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -5.031 4.213 0.008 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -3.689 3.935 -0.256 0.00 0.00 +0.006 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10