REMARK Name = BDB057971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 -0.481 0.572 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.613 -0.270 -0.402 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.308 -1.362 -0.948 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -1.983 -2.657 -0.504 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.017 -2.858 0.486 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.345 -1.768 1.034 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.045 1.081 -1.443 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.148 0.201 -0.191 0.00 0.00 +0.093 C ATOM 9 N LIG 1 1.439 0.812 0.953 0.00 0.00 -0.286 N ATOM 10 C LIG 1 0.063 0.683 1.153 0.00 0.00 +0.247 C ATOM 11 O LIG 1 -0.611 1.476 1.803 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 2.046 2.004 1.562 0.00 0.00 +0.184 C ATOM 13 C LIG 1 3.531 1.955 1.524 0.00 0.00 +0.151 A ATOM 14 N LIG 1 4.374 2.808 2.058 0.00 0.00 -0.133 NA ATOM 15 N LIG 1 5.645 2.392 1.751 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 5.573 1.285 1.032 0.00 0.00 +0.170 A ATOM 17 N LIG 1 4.244 0.990 0.858 0.00 0.00 -0.309 N ATOM 18 C LIG 1 3.607 -0.112 0.177 0.00 0.00 +0.147 C BRANCH 16 19 ATOM 19 C LIG 1 6.759 0.525 0.502 0.00 0.00 +0.165 C ATOM 20 F LIG 1 7.906 1.013 1.082 0.00 0.00 -0.234 F ATOM 21 C LIG 1 6.728 -0.957 0.861 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.933 0.738 -0.999 0.00 0.00 +0.055 C ENDBRANCH 16 19 ENDBRANCH 1 10 BRANCH 3 23 ATOM 23 C LIG 1 -3.359 -1.155 -2.035 0.00 0.00 +0.318 C ATOM 24 F LIG 1 -3.975 -2.332 -2.379 0.00 0.00 -0.193 F ATOM 25 F LIG 1 -2.738 -0.767 -3.196 0.00 0.00 -0.193 F BRANCH 23 26 ATOM 26 C LIG 1 -4.414 -0.107 -1.609 0.00 0.00 +0.142 A ATOM 27 C LIG 1 -5.495 -0.490 -0.657 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -6.401 0.505 -0.289 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -7.443 0.234 0.608 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -7.582 -1.044 1.142 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.685 -2.046 0.780 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.259 1.858 -0.851 0.00 0.00 +0.272 A ATOM 33 O LIG 1 -7.042 2.757 -0.566 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -5.205 2.044 -1.709 0.00 0.00 -0.242 N ATOM 35 H LIG 1 -5.091 2.973 -2.106 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -5.645 -1.774 -0.116 0.00 0.00 +0.011 A ATOM 37 N LIG 1 -4.300 1.103 -2.085 0.00 0.00 -0.169 NA ENDBRANCH 23 26 ENDBRANCH 3 23 TORSDOF 4