REMARK Name = BDB023791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.317 -1.331 1.878 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.124 -1.793 0.872 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.249 -0.987 0.833 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.296 -1.300 -0.121 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.985 -2.424 -0.865 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.817 -2.967 -1.904 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.271 -4.372 -2.093 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.789 -4.246 -1.748 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.788 -3.132 -0.744 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.331 -0.655 -0.241 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.100 0.021 1.821 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -1.826 -2.863 0.087 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -1.894 -0.224 2.456 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.966 1.131 2.166 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.448 1.300 3.465 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.125 0.432 4.438 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.282 2.369 3.765 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.748 2.531 5.013 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.650 3.294 2.786 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -5.175 3.150 1.477 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -4.333 2.061 1.180 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -5.492 4.087 0.359 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -4.970 3.972 -0.744 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.383 5.090 0.600 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -6.578 5.753 -0.136 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.778 5.231 1.524 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.474 4.331 3.153 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.670 4.221 4.106 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.069 -1.939 2.295 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 1.140 -1.828 0.192 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.367 -2.421 -0.117 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 1.111 -1.404 1.510 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.954 -0.698 2.060 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.098 -0.360 -1.595 0.00 0.00 +0.123 A ATOM 35 N LIG 1 3.976 -0.946 -2.806 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 2.952 -1.804 -3.010 0.00 0.00 +0.134 A ATOM 37 C LIG 1 2.006 -2.121 -2.053 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.763 -3.249 -2.437 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 2.108 -1.518 -0.799 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.164 -0.625 -0.587 0.00 0.00 +0.068 A BRANCH 34 45 ATOM 41 C LIG 1 8.127 3.028 -0.376 0.00 0.00 +0.105 C ATOM 42 N LIG 1 7.841 1.782 -1.082 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 7.312 0.745 -0.173 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.770 0.649 -0.070 0.00 0.00 +0.122 C ATOM 45 N LIG 1 5.138 0.536 -1.395 0.00 0.00 -0.313 N ATOM 46 C LIG 1 5.993 0.837 -2.553 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.920 2.027 -2.216 0.00 0.00 +0.103 C ENDBRANCH 34 45 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7