REMARK Name = BDB041061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.624 0.719 -0.085 0.00 0.00 +0.034 A ATOM 2 N LIG 1 -1.565 0.971 0.933 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.891 1.306 2.101 0.00 0.00 +0.105 A ATOM 4 C LIG 1 0.436 1.101 1.871 0.00 0.00 +0.061 A ATOM 5 C LIG 1 1.684 1.178 2.575 0.00 0.00 +0.254 C ATOM 6 N LIG 1 2.664 0.860 1.607 0.00 0.00 -0.242 N ATOM 7 C LIG 1 2.075 0.515 0.286 0.00 0.00 +0.173 C ATOM 8 C LIG 1 2.208 -0.916 -0.173 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.684 -0.918 -1.491 0.00 0.00 +0.041 A ATOM 10 C LIG 1 2.905 -2.079 -2.199 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.632 -3.281 -1.545 0.00 0.00 +0.043 A ATOM 12 C LIG 1 2.162 -3.303 -0.219 0.00 0.00 +0.020 A ATOM 13 CL LIG 1 2.878 -4.769 -2.377 0.00 0.00 -0.083 Cl ATOM 14 N LIG 1 2.902 0.383 -1.931 0.00 0.00 -0.283 N ATOM 15 H LIG 1 3.261 0.650 -2.837 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 1.948 -2.112 0.481 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.588 1.321 -0.941 0.00 0.00 +0.251 C ATOM 18 O LIG 1 2.717 2.529 -1.060 0.00 0.00 -0.272 OA ATOM 19 O LIG 1 1.798 1.402 3.767 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 0.612 0.718 0.543 0.00 0.00 +0.023 A ENDROOT BRANCH 6 21 ATOM 21 C LIG 1 4.063 1.053 1.810 0.00 0.00 +0.075 A ATOM 22 C LIG 1 4.553 2.045 2.679 0.00 0.00 +0.145 A ATOM 23 F LIG 1 3.727 2.922 3.266 0.00 0.00 -0.204 F ATOM 24 C LIG 1 5.921 2.234 2.885 0.00 0.00 +0.041 A ATOM 25 C LIG 1 6.842 1.437 2.215 0.00 0.00 +0.023 A ATOM 26 C LIG 1 6.380 0.463 1.336 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 7.508 -0.528 0.494 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 5.008 0.272 1.129 0.00 0.00 +0.046 A ENDBRANCH 6 21 BRANCH 2 29 ATOM 29 C LIG 1 -2.966 0.954 0.856 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -3.692 -0.181 0.571 0.00 0.00 +0.245 A ATOM 31 N LIG 1 -5.038 -0.192 0.513 0.00 0.00 -0.158 NA ATOM 32 C LIG 1 -5.651 0.971 0.788 0.00 0.00 +0.321 A ATOM 33 N LIG 1 -5.038 2.114 1.130 0.00 0.00 -0.201 NA ATOM 34 C LIG 1 -3.693 2.079 1.170 0.00 0.00 +0.147 A BRANCH 30 35 ATOM 35 O LIG 1 -3.016 -1.379 0.452 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 -3.865 -2.500 0.228 0.00 0.00 +0.279 C ENDBRANCH 30 35 BRANCH 32 37 ATOM 37 O LIG 1 -7.025 1.051 0.745 0.00 0.00 -0.466 OA ATOM 38 C LIG 1 -7.647 -0.177 0.397 0.00 0.00 +0.280 C ENDBRANCH 32 37 ENDBRANCH 2 29 BRANCH 1 39 ATOM 39 C LIG 1 -0.895 0.596 -1.575 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -1.876 1.643 -2.107 0.00 0.00 +0.014 C BRANCH 39 42 ATOM 41 C LIG 1 -0.906 -1.107 -3.469 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -1.257 -0.832 -2.011 0.00 0.00 +0.006 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 6