REMARK Name = BDB007425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.027 0.454 0.412 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -0.487 -0.895 0.987 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.535 -1.994 0.902 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -1.812 -2.469 2.187 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.717 -3.480 2.433 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -3.369 -4.022 1.329 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.112 -3.555 0.033 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -3.757 -4.094 -1.010 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -4.259 -5.007 1.518 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.057 -1.780 3.119 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.056 -1.941 4.116 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.192 -2.532 -0.196 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.238 -0.832 2.519 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.527 -0.092 3.115 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.864 -1.146 0.247 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.844 -0.076 -0.862 0.00 0.00 +0.152 C ATOM 17 N LIG 1 0.118 1.099 -0.290 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 0.943 1.965 0.548 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.164 -2.579 -0.174 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.506 -3.515 0.818 0.00 0.00 +0.145 A ATOM 21 F LIG 1 1.574 -3.107 2.095 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.773 -4.849 0.508 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 2.168 -5.975 1.748 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 1.716 -5.277 -0.815 0.00 0.00 +0.023 A ATOM 25 C LIG 1 1.396 -4.364 -1.819 0.00 0.00 +0.002 A ATOM 26 C LIG 1 1.124 -3.028 -1.504 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.190 0.261 -1.529 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.302 0.307 -0.711 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.161 0.418 0.285 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.265 0.476 -2.739 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.586 0.710 -1.250 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 5.710 0.458 -0.256 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 7.095 0.744 -0.833 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 8.066 0.406 0.166 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 8.912 0.758 -0.180 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 7.313 2.208 -1.232 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 8.670 2.356 -1.658 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 8.787 3.291 -1.905 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -1.891 1.307 1.380 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.954 2.275 0.742 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -3.405 3.220 1.879 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -2.357 3.124 -0.389 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -4.165 1.414 0.245 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -6.133 0.905 -1.224 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -5.165 2.010 -0.773 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -5.977 3.188 -0.239 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12