REMARK Name = BDB011581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.243 -1.162 0.152 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -1.231 -0.552 -0.586 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.042 -0.974 -0.030 0.00 0.00 +0.087 A ATOM 4 C LIG 1 1.361 -0.608 -0.332 0.00 0.00 +0.163 C ATOM 5 N LIG 1 2.284 -1.485 0.446 0.00 0.00 -0.239 N ATOM 6 C LIG 1 1.869 -2.397 1.427 0.00 0.00 +0.313 C ATOM 7 N LIG 1 0.527 -2.517 1.663 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.218 -3.193 2.344 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 2.631 -3.143 2.047 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 -0.398 -1.858 0.933 0.00 0.00 +0.150 A ATOM 11 N LIG 1 -1.732 -1.993 1.050 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 3.694 -1.286 0.245 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.563 -1.087 1.332 0.00 0.00 +0.163 A ATOM 14 F LIG 1 4.069 -0.990 2.578 0.00 0.00 -0.202 F ATOM 15 C LIG 1 5.928 -0.884 1.125 0.00 0.00 +0.078 A ATOM 16 CL LIG 1 6.990 -0.615 2.455 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 6.446 -0.872 -0.170 0.00 0.00 +0.023 A ATOM 18 C LIG 1 5.594 -1.051 -1.258 0.00 0.00 +0.003 A ATOM 19 C LIG 1 4.225 -1.250 -1.053 0.00 0.00 +0.026 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 1.633 0.871 -0.051 0.00 0.00 -0.021 A ATOM 21 C LIG 1 2.061 1.723 -1.083 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.313 3.074 -0.832 0.00 0.00 +0.020 A ATOM 23 C LIG 1 2.145 3.584 0.454 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.455 5.248 0.759 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 1.731 2.755 1.492 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.478 1.404 1.242 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 28 ATOM 27 C LIG 1 -4.355 0.144 0.508 0.00 0.00 +0.134 A ATOM 28 C LIG 1 -3.676 -0.960 -0.011 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -4.448 -1.923 -0.651 0.00 0.00 +0.125 A ATOM 30 N LIG 1 -5.784 -1.816 -0.863 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -6.388 -0.706 -0.386 0.00 0.00 +0.114 A ATOM 32 C LIG 1 -5.723 0.295 0.299 0.00 0.00 +0.066 A BRANCH 27 34 ATOM 33 C LIG 1 -3.642 0.848 2.575 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -3.690 1.141 1.176 0.00 0.00 -0.494 OA ENDBRANCH 27 34 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 -1.349 0.315 -1.756 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.186 -0.283 -2.889 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.790 1.737 -1.417 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5