REMARK Name = BDB052354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.921 -0.775 -4.773 0.00 0.00 -0.271 N ATOM 2 N LIG 1 2.157 -0.907 -4.267 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 2.174 -0.099 -3.191 0.00 0.00 +0.100 A ATOM 4 C LIG 1 0.918 0.573 -3.050 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.144 0.111 -4.092 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.469 1.591 -2.128 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -0.675 1.379 -1.334 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -1.036 2.406 -0.472 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -2.155 2.017 0.208 0.00 0.00 -0.339 N ATOM 10 H LIG 1 -2.625 2.603 0.880 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -2.539 0.747 -0.169 0.00 0.00 +0.049 A ATOM 12 N LIG 1 -0.422 3.591 -0.301 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 0.673 3.736 -1.081 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -1.628 0.339 -1.133 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.153 2.801 -1.986 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 -3.707 0.065 0.391 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -4.469 -0.798 -0.406 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -5.587 -1.454 0.117 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.968 -1.262 1.452 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -5.201 -0.408 2.254 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -4.083 0.249 1.728 0.00 0.00 +0.010 A BRANCH 19 22 ATOM 22 C LIG 1 -7.168 -1.990 2.023 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 -8.407 -1.758 1.262 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 -9.490 -2.661 1.710 0.00 0.00 +0.113 C ATOM 25 C LIG 1 -10.103 -2.282 3.069 0.00 0.00 +0.175 C ATOM 26 O LIG 1 -10.575 -0.930 3.071 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -9.521 -0.020 2.732 0.00 0.00 +0.175 C ATOM 28 C LIG 1 -8.897 -0.364 1.369 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 29 ATOM 29 C LIG 1 3.377 0.005 -2.361 0.00 0.00 +0.003 A ATOM 30 C LIG 1 3.297 0.162 -0.973 0.00 0.00 +0.012 A ATOM 31 C LIG 1 4.458 0.270 -0.194 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.719 0.208 -0.786 0.00 0.00 +0.035 A ATOM 33 C LIG 1 5.803 0.042 -2.173 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.645 -0.063 -2.952 0.00 0.00 +0.012 A BRANCH 32 35 ATOM 35 N LIG 1 6.933 0.318 -0.077 0.00 0.00 -0.269 N ATOM 36 H LIG 1 7.772 0.219 -0.627 0.00 0.00 +0.156 HD ATOM 37 C LIG 1 7.112 0.357 1.300 0.00 0.00 +0.308 C ATOM 38 N LIG 1 8.450 0.584 1.597 0.00 0.00 -0.269 N ATOM 39 H LIG 1 9.020 0.917 0.837 0.00 0.00 +0.156 HD ATOM 40 O LIG 1 6.223 0.217 2.128 0.00 0.00 -0.252 OA BRANCH 38 41 ATOM 41 C LIG 1 9.059 0.590 2.869 0.00 0.00 +0.035 A ATOM 42 C LIG 1 8.420 0.188 4.044 0.00 0.00 +0.023 A ATOM 43 C LIG 1 9.101 0.213 5.266 0.00 0.00 +0.002 A ATOM 44 C LIG 1 10.427 0.635 5.323 0.00 0.00 +0.000 A ATOM 45 C LIG 1 11.076 1.031 4.158 0.00 0.00 +0.002 A ATOM 46 C LIG 1 10.396 1.006 2.937 0.00 0.00 +0.023 A ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 3 29 BRANCH 1 48 ATOM 47 C LIG 1 1.000 -0.869 -7.233 0.00 0.00 +0.029 C ATOM 48 C LIG 1 0.541 -1.534 -5.948 0.00 0.00 +0.140 C ENDBRANCH 1 48 TORSDOF 8