REMARK Name = BDB007457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.536 -0.546 0.550 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.984 0.354 -0.571 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.612 1.734 -0.646 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.101 1.957 -1.935 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.726 3.127 -2.317 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.877 4.114 -1.344 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.421 3.898 -0.034 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.586 4.841 0.906 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -3.649 5.596 -1.764 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.906 0.833 -2.715 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.213 0.711 -3.670 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.795 2.703 0.329 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.315 -0.192 -1.992 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.082 -1.305 -2.432 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.561 0.259 -0.406 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.777 -1.012 0.454 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.551 -1.630 0.683 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.691 -2.327 -0.064 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.270 1.488 0.149 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.260 1.822 1.514 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.916 2.968 1.968 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.881 3.358 3.643 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.590 3.798 1.079 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.606 3.483 -0.278 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.951 2.339 -0.739 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.724 -2.006 -0.248 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.027 -1.550 -0.356 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.310 -0.794 0.256 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.358 -3.096 -0.679 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.058 -2.410 -0.901 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 C LIG 1 5.320 -1.624 -1.222 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 6.392 -2.520 -1.825 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 O LIG 1 7.553 -1.751 -2.112 0.00 0.00 -0.395 OA ATOM 34 H LIG 1 7.921 -1.442 -1.267 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 35 ATOM 35 C LIG 1 -2.973 -1.065 0.324 0.00 0.00 +0.026 C BRANCH 35 37 ATOM 36 C LIG 1 -3.884 -0.660 2.673 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -3.715 -1.689 1.543 0.00 0.00 -0.036 C ATOM 38 C LIG 1 -5.120 -2.118 1.067 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.999 -2.931 2.095 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 8