REMARK Name = BDB045684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.898 0.422 -0.360 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -2.509 -0.720 -1.253 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -1.163 -0.998 -1.584 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.912 -2.136 -2.383 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -1.945 -2.952 -2.850 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.259 -2.643 -2.531 0.00 0.00 +0.042 A ATOM 7 CL LIG 1 -4.538 -3.635 -3.114 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 -0.025 -0.159 -1.154 0.00 0.00 +0.082 A ATOM 9 C LIG 1 -0.111 1.216 -1.071 0.00 0.00 +0.018 A ATOM 10 C LIG 1 1.039 1.857 -0.676 0.00 0.00 +0.122 A ATOM 11 N LIG 1 2.192 1.221 -0.402 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 2.200 -0.112 -0.512 0.00 0.00 +0.220 A ATOM 13 C LIG 1 -1.378 1.940 -1.372 0.00 0.00 +0.181 C ATOM 14 N LIG 1 1.126 -0.823 -0.891 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 -3.548 -1.536 -1.740 0.00 0.00 +0.030 A ATOM 16 N LIG 1 -2.410 1.619 -0.398 0.00 0.00 -0.278 NA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 -5.161 0.799 0.670 0.00 0.00 +0.132 A ATOM 18 C LIG 1 -3.923 0.150 0.680 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -3.633 -0.761 1.695 0.00 0.00 +0.136 A ATOM 20 F LIG 1 -2.450 -1.393 1.732 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -4.567 -1.037 2.691 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -5.809 -0.401 2.671 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -6.110 0.510 1.656 0.00 0.00 +0.046 A BRANCH 17 25 ATOM 24 C LIG 1 -5.470 2.995 0.064 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -5.501 1.631 -0.363 0.00 0.00 -0.494 OA ENDBRANCH 17 25 ENDBRANCH 1 18 BRANCH 12 26 ATOM 26 N LIG 1 3.337 -0.871 -0.249 0.00 0.00 -0.284 N ATOM 27 H LIG 1 3.103 -1.847 -0.358 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 4.627 -0.571 0.199 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.540 -1.626 0.363 0.00 0.00 +0.024 A ATOM 30 C LIG 1 6.852 -1.397 0.794 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.281 -0.097 1.069 0.00 0.00 +0.059 A ATOM 32 C LIG 1 6.389 0.965 0.905 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.077 0.724 0.472 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 8.677 0.105 1.524 0.00 0.00 +0.337 C ATOM 35 O LIG 1 9.508 -0.770 1.686 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.971 1.397 1.755 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.908 1.376 2.043 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 12 26 TORSDOF 6