REMARK Name = BDB023446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.150 1.799 -0.197 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.811 2.194 -0.046 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.812 1.249 -0.234 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.631 1.458 -0.195 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.221 0.233 -0.414 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.251 -0.837 -0.725 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.166 2.536 -0.018 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.054 -0.081 -0.559 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.366 -0.465 -0.743 0.00 0.00 +0.132 A ATOM 10 F LIG 1 2.679 -1.700 -1.145 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.406 0.454 -0.552 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.514 -1.366 -2.152 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.051 -0.742 -3.285 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.211 -1.205 -4.580 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.060 -2.289 -4.771 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.381 -2.858 -6.361 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.657 -2.906 -3.678 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.393 -2.442 -2.385 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.135 2.926 -1.282 0.00 0.00 +0.049 C ATOM 20 C LIG 1 4.300 2.786 0.001 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 O LIG 1 3.768 4.089 0.297 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 4.520 4.708 0.264 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 5.178 2.370 1.204 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 O LIG 1 6.122 3.396 1.523 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 5.646 4.041 2.078 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 O LIG 1 -0.431 -1.772 0.341 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 0.264 -3.010 0.279 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 0.667 -3.409 1.686 0.00 0.00 +0.017 C ATOM 29 C LIG 1 1.910 -2.768 2.279 0.00 0.00 +0.012 C ATOM 30 C LIG 1 1.951 -4.206 1.848 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -0.518 -3.698 2.586 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -0.141 -4.393 3.767 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 0.402 -3.784 4.294 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.664 0.059 -0.490 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -3.379 0.534 0.762 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -4.444 1.458 0.779 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -5.044 1.837 1.993 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -4.589 1.301 3.194 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -5.324 1.772 4.676 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -3.550 0.381 3.203 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -2.956 -0.001 1.998 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -5.151 2.145 -0.712 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -6.352 2.866 -0.329 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -5.239 1.071 -1.683 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -3.978 3.349 -1.272 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13