REMARK Name = BDB061905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.797 1.787 2.336 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.429 1.753 1.164 0.00 0.00 +0.249 C ATOM 3 N LIG 1 -0.895 1.582 0.776 0.00 0.00 -0.294 N ATOM 4 C LIG 1 -1.331 1.336 -0.610 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -2.852 1.137 -0.752 0.00 0.00 +0.124 C ATOM 6 N LIG 1 -3.311 0.122 0.205 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -2.831 0.224 1.597 0.00 0.00 +0.124 C ATOM 8 C LIG 1 -1.926 1.453 1.812 0.00 0.00 +0.127 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -4.615 -0.376 0.013 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.752 -1.681 -0.537 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.052 -2.173 -0.748 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -6.213 -3.444 -1.285 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.123 -4.250 -1.621 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.835 -3.778 -1.417 0.00 0.00 +0.001 A ATOM 15 N LIG 1 -7.152 -1.469 -0.454 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 -7.030 -0.243 0.069 0.00 0.00 +0.073 A ATOM 17 C LIG 1 -8.202 0.444 0.360 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -8.195 1.726 0.909 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -6.985 2.345 1.177 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.796 1.674 0.892 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -3.652 -2.506 -0.879 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -5.788 0.369 0.332 0.00 0.00 +0.022 A ENDBRANCH 6 9 BRANCH 2 23 ATOM 23 C LIG 1 1.470 1.837 0.127 0.00 0.00 +0.072 A ATOM 24 C LIG 1 1.546 2.936 -0.722 0.00 0.00 +0.135 A ATOM 25 F LIG 1 0.653 3.934 -0.639 0.00 0.00 -0.205 F ATOM 26 C LIG 1 2.549 3.014 -1.682 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.494 1.990 -1.784 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.443 0.883 -0.920 0.00 0.00 -0.041 A ATOM 29 C LIG 1 2.429 0.820 0.049 0.00 0.00 +0.020 A BRANCH 28 30 ATOM 30 C LIG 1 4.490 -0.205 -1.006 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 5.791 0.080 -0.261 0.00 0.00 +0.074 A ATOM 32 C LIG 1 6.833 -0.982 -0.235 0.00 0.00 +0.011 A ATOM 33 C LIG 1 8.012 -0.705 0.454 0.00 0.00 +0.050 A ATOM 34 C LIG 1 9.037 -1.657 0.524 0.00 0.00 +0.014 A ATOM 35 C LIG 1 8.880 -2.892 -0.103 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.704 -3.174 -0.797 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.173 0.603 1.108 0.00 0.00 +0.272 A ATOM 38 O LIG 1 9.192 0.888 1.726 0.00 0.00 -0.266 OA ATOM 39 N LIG 1 7.120 1.474 0.976 0.00 0.00 -0.242 N ATOM 40 H LIG 1 7.205 2.380 1.427 0.00 0.00 +0.192 HD ATOM 41 C LIG 1 6.681 -2.223 -0.866 0.00 0.00 +0.010 A ATOM 42 N LIG 1 5.957 1.234 0.315 0.00 0.00 -0.175 NA ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 2 23 TORSDOF 4