REMARK Name = BDB056675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.031 0.760 -0.620 0.00 0.00 +0.136 C ATOM 2 N LIG 1 0.224 0.890 -0.016 0.00 0.00 -0.230 N ATOM 3 C LIG 1 1.210 -0.080 0.093 0.00 0.00 +0.308 C ATOM 4 N LIG 1 0.814 -1.219 0.746 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.007 -1.128 1.354 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 2.354 0.059 -0.342 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 0.617 2.267 -0.212 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -0.705 2.961 -0.605 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.625 1.853 -0.996 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 1.267 2.854 1.032 0.00 0.00 -0.024 A ATOM 11 C LIG 1 0.605 2.866 2.273 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.223 3.404 3.405 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.509 3.928 3.308 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 3.269 4.588 4.704 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 3.183 3.918 2.091 0.00 0.00 +0.020 A ATOM 16 C LIG 1 2.565 3.383 0.958 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.509 3.999 -1.695 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.008 5.269 -1.361 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.204 6.234 -2.348 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.081 5.937 -3.678 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.182 7.125 -4.895 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.579 4.686 -4.029 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.791 3.720 -3.042 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.226 -1.288 0.153 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -1.638 -0.551 -0.874 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -1.681 -1.024 -2.182 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.270 -2.264 -2.448 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.831 -3.054 -1.421 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -2.792 -2.539 -0.112 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -3.454 -4.422 -1.756 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -4.630 -4.228 -2.736 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -4.004 -5.176 -0.523 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -2.391 -5.332 -2.409 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -2.172 -0.843 1.450 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -3.252 0.391 3.186 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -3.401 -0.184 1.789 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 1.747 -2.290 1.009 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 2.714 -1.938 2.143 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 4.062 -2.654 2.020 0.00 0.00 +0.011 C BRANCH 39 40 ATOM 40 C LIG 1 4.942 -2.116 0.889 0.00 0.00 +0.098 C BRANCH 40 41 ATOM 41 C LIG 1 5.483 -0.737 1.197 0.00 0.00 +0.235 C ATOM 42 N LIG 1 5.020 0.265 0.374 0.00 0.00 -0.197 N ATOM 43 H LIG 1 4.069 0.212 -0.010 0.00 0.00 +0.182 HD ATOM 44 O LIG 1 6.283 -0.520 2.106 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 O LIG 1 5.454 1.565 0.749 0.00 0.00 -0.295 OA ATOM 46 H LIG 1 6.021 1.376 1.529 0.00 0.00 +0.241 HD ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12