REMARK Name = BDB006747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.490 -0.880 -1.907 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.950 -0.792 -0.429 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.455 -0.376 -0.507 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.415 0.519 -1.792 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.561 -0.247 -2.725 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.111 0.388 -3.396 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.606 -1.988 0.448 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.120 -1.769 1.748 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -1.979 -0.508 2.187 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.769 -2.831 2.583 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -1.148 -2.538 4.161 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.910 -4.141 2.136 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.401 -4.382 0.853 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.744 -3.316 0.016 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -4.914 0.380 0.758 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.323 1.599 1.136 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -3.334 2.126 0.402 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.710 2.300 2.276 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.713 1.785 3.084 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -6.202 2.636 4.495 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -6.319 0.578 2.756 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.923 -0.119 1.607 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.110 -0.693 -1.404 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.292 -1.524 -0.848 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.149 -0.135 -2.120 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.079 0.842 -2.864 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 2.056 -0.963 -0.406 0.00 0.00 +0.142 A ATOM 28 C LIG 1 1.221 -0.240 -1.287 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.728 0.863 -1.971 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.060 1.248 -1.789 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.895 0.534 -0.922 0.00 0.00 +0.063 A ATOM 32 C LIG 1 3.388 -0.576 -0.229 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 2.195 -2.675 1.256 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.454 -2.030 0.225 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 5.304 0.993 -0.773 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.770 1.944 -1.378 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.968 0.211 0.109 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 7.339 0.576 0.346 0.00 0.00 +0.367 C ATOM 39 C LIG 1 8.210 -0.041 -0.745 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.715 0.012 1.616 0.00 0.00 -0.425 OA BRANCH 40 41 ATOM 41 C LIG 1 8.786 0.595 2.219 0.00 0.00 +0.313 C ATOM 42 O LIG 1 9.429 1.528 1.760 0.00 0.00 -0.250 OA BRANCH 41 43 ATOM 43 C LIG 1 9.079 -0.102 3.534 0.00 0.00 +0.092 C ATOM 44 C LIG 1 9.871 0.810 4.466 0.00 0.00 +0.019 C ATOM 45 C LIG 1 9.832 -1.400 3.268 0.00 0.00 +0.019 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 46 ATOM 46 C LIG 1 -5.301 -1.574 -0.792 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -5.960 -2.512 -0.981 0.00 0.00 -0.196 NA ENDBRANCH 3 46 BRANCH 4 48 ATOM 48 C LIG 1 -5.801 0.845 -2.392 0.00 0.00 +0.026 C BRANCH 48 49 ATOM 49 C LIG 1 -5.915 2.104 -3.300 0.00 0.00 -0.036 C ATOM 50 C LIG 1 -4.958 2.059 -4.499 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -7.361 2.168 -3.838 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -5.650 3.386 -2.490 0.00 0.00 +0.010 C ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 14