REMARK Name = BDB042057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.693 -0.801 -1.376 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.860 0.661 -1.523 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.095 1.252 -0.802 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.337 0.565 -1.171 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -3.220 -0.895 -1.029 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.967 -1.452 -1.750 0.00 0.00 +0.100 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.540 1.162 -0.581 0.00 0.00 +0.119 C ATOM 8 C LIG 1 -5.796 0.781 -1.367 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -6.755 0.197 -0.513 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -7.976 -0.227 -1.013 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -8.232 -0.060 -2.379 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -7.271 0.524 -3.221 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -7.619 0.713 -4.897 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -6.223 0.159 0.833 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -6.795 -0.309 2.006 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -6.065 -0.200 3.194 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.789 0.382 3.194 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.920 0.515 4.675 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.210 0.858 2.017 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -6.042 0.954 -2.723 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -4.924 0.725 0.834 0.00 0.00 -0.017 A ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 -0.279 -1.196 -0.019 0.00 0.00 +0.119 C BRANCH 22 29 ATOM 23 N LIG 1 5.722 -0.187 -0.020 0.00 0.00 -0.282 N ATOM 24 C LIG 1 5.121 0.332 1.113 0.00 0.00 +0.248 C ATOM 25 O LIG 1 5.643 0.891 2.056 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 3.686 0.048 1.002 0.00 0.00 +0.042 A ATOM 27 C LIG 1 3.482 -0.697 -0.157 0.00 0.00 -0.018 A ATOM 28 C LIG 1 2.208 -1.108 -0.505 0.00 0.00 +0.010 A ATOM 29 C LIG 1 1.130 -0.752 0.329 0.00 0.00 -0.033 A ATOM 30 C LIG 1 1.368 -0.001 1.506 0.00 0.00 +0.005 A ATOM 31 C LIG 1 2.658 0.406 1.851 0.00 0.00 +0.014 A ATOM 32 C LIG 1 4.783 -0.938 -0.842 0.00 0.00 +0.144 C BRANCH 23 39 ATOM 33 O LIG 1 9.824 1.048 2.663 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 9.026 0.702 1.794 0.00 0.00 +0.219 C ATOM 35 N LIG 1 8.718 -0.622 1.622 0.00 0.00 -0.255 N ATOM 36 H LIG 1 9.134 -1.253 2.292 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 7.827 -1.185 0.745 0.00 0.00 +0.240 C ATOM 38 O LIG 1 7.554 -2.385 0.811 0.00 0.00 -0.273 OA ATOM 39 C LIG 1 7.158 -0.252 -0.265 0.00 0.00 +0.163 C ATOM 40 C LIG 1 7.865 1.093 -0.409 0.00 0.00 +0.041 C ATOM 41 C LIG 1 8.335 1.700 0.900 0.00 0.00 +0.098 C ENDBRANCH 23 39 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 4