REMARK Name = BDB007361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 0.087 0.448 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.987 0.629 1.290 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -3.193 -0.200 0.815 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.478 -1.509 1.550 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -4.785 -1.480 2.046 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.349 -2.518 2.761 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.556 -3.644 2.979 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.244 -3.697 2.482 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -2.483 -4.782 2.688 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -5.206 -4.972 3.863 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -5.389 -0.280 1.724 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -6.316 0.011 2.002 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.695 -2.634 1.761 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -4.525 0.565 1.043 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -4.799 1.709 0.721 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -2.861 -0.452 -0.677 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -1.400 -0.681 -0.688 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.221 -1.674 -0.549 0.00 0.00 +0.123 HD ENDROOT BRANCH 1 24 ATOM 19 C LIG 1 5.472 -0.071 -1.387 0.00 0.00 +0.230 C ATOM 20 N LIG 1 4.136 0.310 -1.265 0.00 0.00 -0.297 N ATOM 21 C LIG 1 3.087 -0.646 -1.625 0.00 0.00 +0.127 C ATOM 22 C LIG 1 1.845 -0.512 -0.732 0.00 0.00 +0.127 C ATOM 23 N LIG 1 1.339 0.862 -0.636 0.00 0.00 -0.297 N ATOM 24 C LIG 1 0.099 1.219 -0.111 0.00 0.00 +0.233 C ATOM 25 O LIG 1 -0.258 2.400 -0.085 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 2.212 1.916 -1.161 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.692 1.649 -0.855 0.00 0.00 +0.127 C ATOM 28 O LIG 1 5.770 -1.185 -1.822 0.00 0.00 -0.274 OA BRANCH 19 29 ATOM 29 C LIG 1 6.521 0.980 -0.960 0.00 0.00 +0.180 C BRANCH 29 31 ATOM 30 C LIG 1 8.527 0.074 -2.035 0.00 0.00 +0.105 C ATOM 31 N LIG 1 7.906 0.496 -0.783 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 8.018 -0.536 0.243 0.00 0.00 +0.105 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -1.797 0.723 2.798 0.00 0.00 -0.040 A ATOM 34 C LIG 1 -1.040 -0.191 3.547 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -0.931 -0.058 4.934 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -0.004 -1.202 5.825 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -1.568 0.983 5.601 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.322 1.900 4.875 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -2.436 1.769 3.489 0.00 0.00 +0.004 A ENDBRANCH 2 33 BRANCH 16 40 ATOM 40 C LIG 1 -3.243 0.686 -1.657 0.00 0.00 +0.026 C BRANCH 40 41 ATOM 41 C LIG 1 -2.916 0.506 -3.173 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.409 -0.851 -3.700 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.415 0.655 -3.475 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.656 1.623 -3.942 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6