REMARK Name = BDB007411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.542 -0.905 -0.359 0.00 0.00 -0.044 C ATOM 2 N LIG 1 -0.008 -1.166 -0.256 0.00 0.00 +0.387 N ATOM 3 C LIG 1 0.630 -1.588 -1.589 0.00 0.00 -0.091 C ATOM 4 C LIG 1 0.385 -2.171 0.815 0.00 0.00 -0.091 C ATOM 5 C LIG 1 0.531 0.263 0.214 0.00 0.00 +0.031 C ATOM 6 C LIG 1 -0.285 1.262 -0.609 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -1.689 0.613 -0.737 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.826 1.274 0.026 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -3.742 1.812 -0.883 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -4.877 2.496 -0.496 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -5.098 2.639 0.874 0.00 0.00 +0.078 A ATOM 12 C LIG 1 -4.194 2.095 1.801 0.00 0.00 +0.142 A ATOM 13 F LIG 1 -4.406 2.224 3.118 0.00 0.00 -0.204 F ATOM 14 CL LIG 1 -6.496 3.481 1.418 0.00 0.00 -0.081 Cl ATOM 15 N LIG 1 -3.336 1.540 -2.178 0.00 0.00 -0.284 N ATOM 16 H LIG 1 -3.832 1.814 -3.018 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.051 1.404 1.387 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -2.155 0.819 -2.201 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -1.579 0.415 -3.196 0.00 0.00 -0.275 OA ENDROOT BRANCH 6 20 ATOM 20 C LIG 1 -0.259 2.711 -0.139 0.00 0.00 -0.043 A ATOM 21 C LIG 1 -0.444 3.723 -1.101 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -0.460 5.069 -0.734 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -0.704 6.276 -1.933 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -0.287 5.435 0.595 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.099 4.449 1.560 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -0.084 3.097 1.199 0.00 0.00 +0.004 A ENDBRANCH 6 20 BRANCH 5 27 ATOM 27 C LIG 1 2.053 0.454 0.037 0.00 0.00 +0.201 C ATOM 28 N LIG 1 2.791 0.397 1.205 0.00 0.00 -0.317 N ATOM 29 H LIG 1 2.337 0.577 2.092 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.564 0.554 -1.075 0.00 0.00 -0.278 OA BRANCH 28 31 ATOM 31 C LIG 1 4.227 0.656 1.187 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 5.025 -0.524 0.630 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 6.530 -0.291 0.761 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 6.904 0.904 0.068 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 6.744 0.774 -0.885 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 7.345 -1.462 0.204 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 8.732 -1.226 0.421 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 8.888 -0.276 0.255 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.379 -1.871 -1.246 0.00 0.00 -0.007 C BRANCH 39 41 ATOM 40 C LIG 1 -3.030 -3.369 0.764 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.826 -3.286 -0.754 0.00 0.00 -0.039 C ATOM 42 C LIG 1 -1.869 -4.392 -1.232 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.196 -3.597 -1.417 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10