REMARK Name = BDB007357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.864 0.185 -1.478 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.062 -1.160 -0.758 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.445 -0.977 -0.057 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.578 -1.882 -0.506 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.018 -2.642 0.580 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.029 -3.574 0.478 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.610 -3.743 -0.778 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.186 -2.988 -1.886 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.871 -4.900 -0.982 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.288 -2.321 1.712 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.389 -2.748 2.623 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.163 -2.043 -1.754 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.316 -1.365 1.444 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.533 -0.913 2.265 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.812 0.529 -0.248 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.525 1.165 -0.582 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.664 2.042 -1.085 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.854 -2.425 -1.581 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.774 -3.659 -0.914 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.865 -3.679 0.426 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.600 -4.857 -1.609 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.534 -6.357 -0.768 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.478 -4.846 -2.995 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.528 -3.632 -3.677 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.712 -2.433 -2.978 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.256 0.853 -0.466 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.633 1.091 0.302 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.616 0.545 -1.649 0.00 0.00 +0.231 C ATOM 29 O LIG 1 1.166 0.514 -2.747 0.00 0.00 -0.274 OA BRANCH 26 36 ATOM 30 N LIG 1 6.932 1.335 2.336 0.00 0.00 -0.300 N ATOM 31 H LIG 1 6.178 1.092 2.960 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.694 0.907 1.048 0.00 0.00 +0.302 C ATOM 33 N LIG 1 5.354 0.981 0.667 0.00 0.00 -0.286 N ATOM 34 C LIG 1 5.041 0.470 -0.665 0.00 0.00 +0.111 C ATOM 35 C LIG 1 3.578 0.068 -0.787 0.00 0.00 +0.041 C ATOM 36 C LIG 1 2.660 1.233 -0.401 0.00 0.00 +0.076 C ATOM 37 C LIG 1 3.008 1.710 1.012 0.00 0.00 +0.041 C ATOM 38 C LIG 1 4.485 2.061 1.140 0.00 0.00 +0.111 C ATOM 39 O LIG 1 7.580 0.479 0.314 0.00 0.00 -0.253 OA BRANCH 30 41 ATOM 40 C LIG 1 9.188 2.331 2.410 0.00 0.00 +0.024 C ATOM 41 C LIG 1 8.263 1.230 2.902 0.00 0.00 +0.102 C ENDBRANCH 30 41 ENDBRANCH 26 36 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.523 1.201 0.945 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -4.308 2.522 0.698 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.423 3.660 0.173 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.901 2.967 2.051 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.473 2.293 -0.280 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 6