REMARK Name = BDB017926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.334 0.176 -1.180 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.787 -0.805 -0.178 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.769 -1.199 0.669 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.770 -2.054 1.533 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.395 -0.373 0.362 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.623 -0.344 1.007 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.585 0.591 0.585 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.248 1.453 -0.487 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.998 1.388 -1.111 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.724 2.234 -2.111 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.069 0.460 -0.698 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.256 1.408 -1.170 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.309 2.256 -0.043 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.166 3.360 -0.007 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.990 3.632 -1.094 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.051 4.984 -1.047 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.969 2.806 -2.213 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.115 1.699 -2.247 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -0.566 -0.090 -3.480 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.374 -0.556 -2.412 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.972 0.665 1.240 0.00 0.00 +0.091 C ATOM 22 C LIG 1 4.265 2.110 1.688 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 5.072 0.120 0.276 0.00 0.00 +0.029 C ATOM 24 C LIG 1 4.792 -1.337 -0.173 0.00 0.00 +0.035 C ATOM 25 C LIG 1 6.055 -2.084 -0.589 0.00 0.00 +0.160 C ATOM 26 O LIG 1 6.997 -1.174 -1.143 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 7.533 -0.294 -0.155 0.00 0.00 +0.160 C ATOM 28 C LIG 1 6.492 0.180 0.862 0.00 0.00 +0.035 C ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 3.996 -0.132 2.431 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 3.373 0.266 3.064 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 -3.116 -1.435 -0.251 0.00 0.00 +0.120 C BRANCH 31 32 ATOM 32 C LIG 1 -4.022 -0.934 0.873 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -5.071 -0.045 0.576 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -5.904 0.446 1.583 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.703 0.049 2.901 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -6.724 0.657 4.144 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -4.677 -0.837 3.218 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.842 -1.325 2.209 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -3.039 -2.965 -0.344 0.00 0.00 +0.147 C BRANCH 39 40 ATOM 40 C LIG 1 -4.374 -3.573 -0.661 0.00 0.00 +0.307 C ATOM 41 O LIG 1 -4.924 -4.466 -0.039 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.936 -3.088 -1.785 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -5.765 -3.607 -1.868 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 2 31 TORSDOF 10