REMARK Name = BDB064428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.847 0.719 -0.061 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.028 -0.371 -0.167 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.954 -0.171 0.789 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.955 -1.159 0.900 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.883 -2.230 0.069 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.861 -2.284 -0.808 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 0.854 -3.654 -1.835 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.754 1.020 1.456 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -0.141 -1.408 -1.012 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.347 1.519 0.930 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.980 -1.043 1.843 0.00 0.00 -0.323 N ATOM 12 H LIG 1 3.000 -0.091 2.206 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.276 -1.573 1.460 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.990 -0.640 0.507 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.612 0.526 0.981 0.00 0.00 +0.019 A ATOM 16 C LIG 1 6.250 1.391 0.091 0.00 0.00 +0.014 A ATOM 17 I LIG 1 7.167 3.114 0.806 0.00 0.00 -0.044 I ATOM 18 C LIG 1 6.274 1.110 -1.275 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.653 -0.043 -1.754 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.013 -0.912 -0.869 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.995 0.999 -0.898 0.00 0.00 +0.131 C BRANCH 21 23 ATOM 22 C LIG 1 -3.928 1.075 0.779 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -3.283 0.330 -0.414 0.00 0.00 +0.043 C ATOM 24 C LIG 1 -4.383 0.345 -1.460 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -5.700 0.514 -0.752 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -5.408 -0.753 -1.518 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -5.422 0.674 0.717 0.00 0.00 +0.147 C BRANCH 22 28 ATOM 28 O LIG 1 -3.337 0.692 2.010 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -3.812 -0.124 2.278 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 27 30 ATOM 30 O LIG 1 -5.603 -0.570 1.393 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -6.513 -0.858 1.201 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7