REMARK Name = BDB055951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.215 -0.348 -0.300 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.232 0.582 -0.067 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -1.125 1.844 0.504 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.118 2.660 -0.009 0.00 0.00 -0.275 N ATOM 5 C LIG 1 0.118 2.720 -1.459 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -0.559 3.936 -2.121 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -0.787 3.985 -3.329 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -0.770 5.051 -1.343 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -1.255 5.800 -1.822 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.820 4.993 0.109 0.00 0.00 +0.123 C ATOM 11 C LIG 1 0.126 3.930 0.667 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -1.853 2.229 1.418 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -2.506 -0.149 -0.139 0.00 0.00 +0.096 C ATOM 14 C LIG 1 -3.538 0.750 -0.869 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -2.059 -1.400 -1.042 0.00 0.00 +0.111 C ATOM 16 C LIG 1 -2.179 -1.159 -2.570 0.00 0.00 +0.044 C ATOM 17 N LIG 1 -0.574 -1.491 -0.802 0.00 0.00 -0.255 NA ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 -2.978 -0.569 1.289 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.167 -1.375 2.118 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.577 -1.765 3.397 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.810 -1.353 3.882 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.319 -1.829 5.454 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.635 -0.556 3.097 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.223 -0.170 1.815 0.00 0.00 +0.007 A ENDBRANCH 13 18 BRANCH 15 25 ATOM 25 C LIG 1 -2.769 -2.734 -0.751 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -2.033 -3.889 -0.425 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -2.672 -5.103 -0.157 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.058 -5.182 -0.218 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -4.847 -6.675 0.113 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -4.809 -4.061 -0.554 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.169 -2.847 -0.824 0.00 0.00 +0.007 A ENDBRANCH 15 25 BRANCH 1 33 ATOM 32 C LIG 1 2.194 -0.059 -0.875 0.00 0.00 +0.131 A ATOM 33 C LIG 1 1.179 -0.072 0.080 0.00 0.00 +0.057 A ATOM 34 C LIG 1 1.492 0.141 1.424 0.00 0.00 +0.015 A ATOM 35 C LIG 1 2.814 0.394 1.798 0.00 0.00 +0.005 A ATOM 36 C LIG 1 3.855 0.444 0.848 0.00 0.00 -0.038 A ATOM 37 C LIG 1 3.514 0.219 -0.498 0.00 0.00 +0.050 A BRANCH 36 38 ATOM 38 C LIG 1 5.296 0.744 1.299 0.00 0.00 -0.013 C ATOM 39 C LIG 1 6.323 0.758 0.144 0.00 0.00 +0.015 C ATOM 40 C LIG 1 5.349 2.132 1.973 0.00 0.00 +0.015 C ATOM 41 C LIG 1 5.760 -0.329 2.308 0.00 0.00 +0.015 C ENDBRANCH 36 38 BRANCH 32 42 ATOM 42 O LIG 1 1.898 -0.194 -2.207 0.00 0.00 -0.492 OA BRANCH 42 44 ATOM 43 C LIG 1 1.710 -1.668 -4.075 0.00 0.00 +0.048 C ATOM 44 C LIG 1 2.263 -1.500 -2.672 0.00 0.00 +0.226 C ENDBRANCH 42 44 ENDBRANCH 32 42 ENDBRANCH 1 33 TORSDOF 6