REMARK Name = BDB004468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.121 1.977 0.831 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.966 1.849 0.472 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.003 0.990 0.968 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.297 1.184 0.329 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.002 2.256 -0.697 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.821 2.848 -1.644 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -0.264 3.825 -2.468 0.00 0.00 +0.124 A ATOM 8 F LIG 1 -1.032 4.417 -3.392 0.00 0.00 -0.205 F ATOM 9 C LIG 1 1.082 4.208 -2.356 0.00 0.00 +0.039 A ATOM 10 C LIG 1 1.908 3.606 -1.405 0.00 0.00 +0.016 A ATOM 11 C LIG 1 1.341 2.637 -0.596 0.00 0.00 +0.045 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.359 1.687 1.329 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.083 2.756 2.208 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.049 3.221 3.106 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.308 2.630 3.135 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.496 3.200 4.240 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.610 1.580 2.274 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.644 1.114 1.376 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 3 19 ATOM 19 C LIG 1 1.211 0.156 2.138 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 1.660 -1.245 1.798 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.963 -1.481 1.332 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.380 -2.773 1.004 0.00 0.00 +0.033 A ATOM 23 C LIG 1 2.486 -3.841 1.144 0.00 0.00 +0.126 A ATOM 24 C LIG 1 1.185 -3.623 1.613 0.00 0.00 +0.033 A ATOM 25 C LIG 1 0.776 -2.326 1.937 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 2.913 -5.199 0.790 0.00 0.00 +0.056 N ATOM 27 O LIG 1 4.071 -5.351 0.375 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 2.089 -6.115 0.922 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 29 ATOM 29 O LIG 1 -0.743 -0.041 -0.255 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 0.040 -0.590 -1.312 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -0.833 -1.550 -2.097 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -1.410 -2.759 -1.383 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -0.290 -2.943 -2.364 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -1.667 -0.900 -3.175 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -2.621 -0.028 -2.585 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -3.042 -0.530 -1.866 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9