REMARK Name = BDB017944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.590 0.317 0.418 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.609 -0.690 0.346 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.355 -0.363 -0.149 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.820 -1.217 -0.291 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.854 -0.434 -0.779 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.404 0.938 -1.093 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.838 -2.395 0.013 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.017 0.908 -0.582 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.972 1.899 -0.540 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.699 3.135 -0.975 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.248 1.613 -0.046 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.203 2.057 -0.417 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.665 3.175 -1.133 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.381 4.197 -0.499 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.631 4.125 0.867 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.516 5.378 1.644 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.157 3.049 1.609 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.440 2.031 0.974 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.193 1.111 -2.502 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -2.220 0.748 -3.403 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.998 0.001 0.947 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.774 -0.884 -0.088 0.00 0.00 +0.030 C ATOM 23 C LIG 1 4.935 -0.220 -1.468 0.00 0.00 +0.035 C ATOM 24 C LIG 1 5.610 -1.168 -2.462 0.00 0.00 +0.160 C ATOM 25 O LIG 1 6.440 -2.146 -1.835 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 7.149 -1.611 -0.725 0.00 0.00 +0.160 C ATOM 27 C LIG 1 6.180 -1.298 0.412 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 3.178 0.061 3.423 0.00 0.00 +0.007 C ATOM 29 C LIG 1 3.940 -0.700 2.338 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 4.749 1.211 1.112 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 4.269 1.778 1.739 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -3.256 -0.888 -0.877 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -4.006 -0.813 0.453 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -3.589 -1.512 1.597 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.300 -1.410 2.797 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.441 -0.616 2.864 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -6.307 -0.487 4.344 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -5.884 0.071 1.739 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.173 -0.031 0.540 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.374 -2.292 -1.499 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -4.740 -2.502 -2.098 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -5.431 -1.613 -2.574 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.119 -3.799 -2.125 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.472 -4.417 -1.732 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11