REMARK Name = BDB007399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.395 0.085 0.447 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.722 0.695 -0.792 0.00 0.00 +0.066 C ATOM 3 C LIG 1 0.784 0.724 -0.385 0.00 0.00 +0.098 C ATOM 4 C LIG 1 1.687 -0.305 -1.047 0.00 0.00 -0.006 A ATOM 5 C LIG 1 2.624 0.350 -1.848 0.00 0.00 +0.039 A ATOM 6 C LIG 1 3.589 -0.319 -2.573 0.00 0.00 +0.046 A ATOM 7 C LIG 1 3.609 -1.712 -2.477 0.00 0.00 +0.078 A ATOM 8 C LIG 1 2.674 -2.385 -1.672 0.00 0.00 +0.142 A ATOM 9 F LIG 1 2.709 -3.721 -1.563 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 4.811 -2.597 -3.339 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 2.439 1.720 -1.769 0.00 0.00 -0.284 N ATOM 12 H LIG 1 2.990 2.419 -2.245 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 1.704 -1.689 -0.948 0.00 0.00 +0.046 A ATOM 14 C LIG 1 1.396 2.048 -0.912 0.00 0.00 +0.230 C ATOM 15 O LIG 1 1.032 3.187 -0.658 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 0.782 0.569 1.166 0.00 0.00 +0.074 C ATOM 17 N LIG 1 -0.638 0.664 1.593 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.888 1.660 1.665 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -1.047 0.069 -2.146 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.486 -1.258 -2.299 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.741 -1.783 -3.574 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.261 -3.422 -3.727 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.568 -0.999 -4.715 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.143 0.324 -4.582 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.885 0.852 -3.310 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 -3.431 1.359 -0.009 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -2.880 0.448 0.604 0.00 0.00 +0.231 C ATOM 28 N LIG 1 -3.523 -0.343 1.545 0.00 0.00 -0.314 N ATOM 29 H LIG 1 -2.917 -0.744 2.256 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.917 -0.136 1.887 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 -5.851 -0.486 0.727 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 -7.329 -0.457 1.112 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 -8.117 -0.896 -0.010 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -7.805 -0.416 -0.802 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -7.840 0.928 1.522 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 -9.222 0.828 1.856 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -9.626 0.286 1.151 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 1.645 1.519 2.017 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 3.162 1.371 1.840 0.00 0.00 +0.006 C BRANCH 39 40 ATOM 40 C LIG 1 3.711 0.042 2.376 0.00 0.00 +0.035 C BRANCH 40 41 ATOM 41 C LIG 1 5.171 -0.141 2.037 0.00 0.00 -0.047 A ATOM 42 C LIG 1 5.572 -1.142 1.140 0.00 0.00 +0.003 A ATOM 43 C LIG 1 6.918 -1.301 0.809 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.878 -0.463 1.375 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.493 0.525 2.283 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.147 0.684 2.614 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 12