REMARK Name = BDB005249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.570 -0.824 0.111 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.712 0.189 0.548 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.535 -0.349 0.487 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.933 0.037 0.747 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.609 -1.243 0.377 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.692 -2.274 0.022 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.896 -3.454 -0.207 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.399 -1.635 0.079 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.899 -1.951 -0.130 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.020 -1.418 0.454 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.704 -2.318 -0.382 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.055 -2.952 -1.370 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.088 -2.482 -0.282 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.921 -3.574 -1.325 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.820 -1.744 0.644 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.165 -0.827 1.462 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.779 -0.660 1.362 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.387 1.226 -0.080 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.731 2.431 0.557 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.136 3.540 -0.190 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.201 3.457 -1.578 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.698 4.825 -2.493 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.863 2.274 -2.229 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.456 1.164 -1.484 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.589 -0.108 -1.182 0.00 0.00 +0.131 A ATOM 26 C LIG 1 3.016 -0.713 -0.055 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.861 -1.289 0.906 0.00 0.00 +0.021 A ATOM 28 C LIG 1 5.256 -1.204 0.783 0.00 0.00 -0.021 A ATOM 29 C LIG 1 5.805 -0.555 -0.331 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.975 -0.004 -1.307 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 2.533 -0.531 -3.175 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.809 0.445 -2.166 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.156 -1.845 1.805 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 O LIG 1 6.625 -3.101 1.336 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.009 -3.409 0.648 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.018 1.530 1.032 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.084 1.572 2.128 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.321 2.519 -0.091 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7