REMARK Name = BDB056142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.688 -1.320 0.216 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.455 0.131 0.783 0.00 0.00 +0.109 C ATOM 3 C LIG 1 0.012 0.339 0.293 0.00 0.00 +0.074 C ATOM 4 C LIG 1 0.660 -1.063 0.395 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -0.438 -2.057 0.503 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.457 -2.439 1.451 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.387 1.222 0.224 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.455 2.485 0.844 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -1.712 2.743 1.928 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.266 3.512 0.367 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.037 3.299 -0.765 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.044 4.553 -1.369 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.992 2.070 -1.417 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.172 1.044 -0.930 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.837 1.465 0.898 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.033 2.645 0.159 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.482 2.748 -1.062 0.00 0.00 -0.204 F ATOM 18 C LIG 1 1.780 3.708 0.667 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 1.996 5.146 -0.254 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 2.351 3.612 1.933 0.00 0.00 +0.023 A ATOM 21 C LIG 1 2.167 2.453 2.685 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.416 1.388 2.174 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 1.498 -1.311 -0.875 0.00 0.00 +0.231 C ATOM 24 N LIG 1 2.834 -1.011 -0.713 0.00 0.00 -0.314 N ATOM 25 H LIG 1 3.139 -0.522 0.130 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.020 -1.669 -1.949 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.737 -0.952 -1.838 0.00 0.00 +0.107 C BRANCH 27 28 ATOM 28 C LIG 1 5.170 -0.650 -1.402 0.00 0.00 +0.052 C BRANCH 28 29 ATOM 29 C LIG 1 5.344 0.657 -0.620 0.00 0.00 +0.141 C BRANCH 29 30 ATOM 30 O LIG 1 4.586 0.602 0.601 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 4.587 1.524 0.938 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.922 1.911 -1.391 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 O LIG 1 5.180 3.048 -0.561 0.00 0.00 -0.392 OA ATOM 34 H LIG 1 6.106 3.312 -0.708 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 35 ATOM 35 C LIG 1 -1.531 0.053 2.270 0.00 0.00 +0.076 C ATOM 36 N LIG 1 -1.567 -0.062 3.425 0.00 0.00 -0.196 NA ENDBRANCH 2 35 BRANCH 1 37 ATOM 37 C LIG 1 -2.942 -2.048 0.759 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.374 -4.419 -0.067 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.435 -3.310 -0.011 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.865 -2.952 -1.444 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.668 -3.862 0.736 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 12