REMARK Name = BDB049616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.794 -2.426 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.839 0.032 -1.573 0.00 0.00 +0.061 A ATOM 3 N LIG 1 -0.404 1.097 -0.805 0.00 0.00 -0.321 N ATOM 4 C LIG 1 -1.475 1.670 -0.153 0.00 0.00 +0.145 A ATOM 5 C LIG 1 -2.620 0.952 -0.481 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.835 1.397 0.067 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -3.805 2.508 0.910 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -2.590 3.141 1.187 0.00 0.00 +0.146 A ATOM 9 N LIG 1 -1.398 2.747 0.657 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 -2.199 -0.092 -1.351 0.00 0.00 +0.158 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.607 4.361 2.102 0.00 0.00 +0.434 C ATOM 12 F LIG 1 -1.391 4.671 2.637 0.00 0.00 -0.164 F ATOM 13 F LIG 1 -3.445 4.206 3.170 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -3.035 5.489 1.464 0.00 0.00 -0.164 F ENDBRANCH 8 11 BRANCH 3 15 ATOM 15 C LIG 1 0.960 1.608 -0.716 0.00 0.00 +0.158 C BRANCH 15 16 ATOM 16 C LIG 1 1.790 0.837 0.282 0.00 0.00 -0.024 A ATOM 17 C LIG 1 2.811 -0.021 -0.153 0.00 0.00 +0.052 A ATOM 18 C LIG 1 3.586 -0.729 0.769 0.00 0.00 +0.140 A ATOM 19 C LIG 1 3.320 -0.624 2.137 0.00 0.00 +0.083 A ATOM 20 CL LIG 1 4.200 -1.536 3.307 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 2.312 0.233 2.582 0.00 0.00 +0.024 A ATOM 22 C LIG 1 1.557 0.964 1.661 0.00 0.00 +0.007 A BRANCH 18 23 ATOM 23 O LIG 1 4.542 -1.576 0.270 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 5.853 -0.995 0.315 0.00 0.00 +0.278 C ATOM 25 C LIG 1 6.836 -2.141 0.531 0.00 0.00 +0.064 C BRANCH 24 26 ATOM 26 C LIG 1 6.202 -0.267 -0.985 0.00 0.00 +0.346 C ATOM 27 O LIG 1 5.516 -0.161 -1.990 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 7.413 0.332 -0.938 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 7.501 0.758 -1.817 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 10 30 ATOM 30 O LIG 1 -2.927 -1.055 -1.963 0.00 0.00 -0.454 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.002 -1.633 -1.336 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -5.185 -1.752 -2.066 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -6.300 -2.358 -1.485 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -6.218 -2.855 -0.184 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -7.594 -3.600 0.532 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -5.029 -2.759 0.538 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.913 -2.153 -0.042 0.00 0.00 +0.048 A ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 9