REMARK Name = BDB011281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.583 -0.617 0.176 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.612 0.386 0.195 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.521 -0.172 0.712 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.915 0.269 0.979 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.444 -0.983 1.609 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.484 -2.029 1.638 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.573 -3.167 2.066 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.291 -1.464 1.068 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.027 -1.768 0.743 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.771 -1.079 2.135 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.550 0.057 2.420 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.034 1.289 2.278 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.855 -0.055 2.910 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.784 1.357 3.251 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.418 -1.306 3.137 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.665 -2.446 2.875 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.359 -2.331 2.383 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.239 -0.655 -1.706 0.00 0.00 +0.147 A ATOM 19 C LIG 1 2.946 -0.485 -0.346 0.00 0.00 +0.043 A ATOM 20 C LIG 1 3.989 -0.253 0.560 0.00 0.00 +0.037 A ATOM 21 C LIG 1 5.294 -0.153 0.088 0.00 0.00 +0.053 A ATOM 22 N LIG 1 5.592 -0.271 -1.227 0.00 0.00 -0.256 NA ATOM 23 C LIG 1 4.570 -0.528 -2.082 0.00 0.00 +0.157 A BRANCH 18 25 ATOM 24 C LIG 1 2.513 -1.238 -3.897 0.00 0.00 +0.277 C ATOM 25 O LIG 1 2.194 -0.924 -2.547 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 6.438 0.121 1.027 0.00 0.00 +0.175 C BRANCH 26 27 ATOM 27 C LIG 1 6.756 -1.032 1.938 0.00 0.00 +0.311 C ATOM 28 O LIG 1 6.091 -2.031 2.158 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 7.919 -0.845 2.601 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 8.009 -1.652 3.151 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 31 ATOM 31 C LIG 1 -2.650 0.654 -0.298 0.00 0.00 -0.021 A ATOM 32 C LIG 1 -3.119 1.967 -0.468 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.783 2.345 -1.639 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -3.986 1.416 -2.662 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -3.523 0.107 -2.509 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -2.861 -0.271 -1.337 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 C LIG 1 -4.662 1.805 -3.865 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -5.206 2.123 -4.839 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 4 31 BRANCH 2 39 ATOM 39 C LIG 1 0.720 1.785 -0.218 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.728 1.962 -1.734 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.866 2.545 0.450 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9