REMARK Name = BDB005901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.880 1.635 0.495 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -0.444 0.440 -0.065 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.264 -0.577 0.427 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.028 0.057 1.405 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -2.922 -0.656 2.199 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.995 -2.007 1.934 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.291 -2.649 0.966 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.431 -1.950 0.178 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.782 1.395 1.428 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.901 -2.863 2.717 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.980 -4.168 2.428 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.478 -4.659 1.707 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.867 -4.701 3.277 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.209 -5.872 3.320 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.333 -3.703 4.099 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.667 -2.500 3.692 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.813 -2.713 -0.892 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.115 -2.478 -2.240 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.491 -3.228 -3.232 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.825 -2.929 -4.888 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.411 -4.209 -2.852 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.717 -4.484 -1.563 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.087 -3.744 -0.619 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 2 24 ATOM 24 C LIG 1 0.708 0.244 -0.957 0.00 0.00 +0.089 C ATOM 25 C LIG 1 0.392 0.744 -2.373 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 2.075 0.763 -0.396 0.00 0.00 +0.012 C ATOM 27 C LIG 1 3.268 0.417 -1.313 0.00 0.00 +0.006 C ATOM 28 C LIG 1 3.620 -1.071 -1.301 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.872 -1.617 0.112 0.00 0.00 -0.014 C ATOM 30 C LIG 1 5.234 -1.167 0.651 0.00 0.00 +0.007 C ATOM 31 C LIG 1 2.737 -1.234 1.071 0.00 0.00 +0.003 C ATOM 32 C LIG 1 2.384 0.252 1.027 0.00 0.00 +0.006 C ENDBRANCH 24 26 ENDBRANCH 2 24 BRANCH 1 33 ATOM 33 C LIG 1 -0.400 3.023 0.128 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 C LIG 1 0.336 3.710 1.262 0.00 0.00 +0.025 C ATOM 35 C LIG 1 0.476 5.214 1.315 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -0.387 4.505 2.323 0.00 0.00 +0.007 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 O LIG 1 -1.552 3.802 -0.235 0.00 0.00 -0.369 OA BRANCH 37 39 ATOM 38 C LIG 1 -3.201 4.468 -1.819 0.00 0.00 +0.034 C ATOM 39 C LIG 1 -1.988 3.592 -1.573 0.00 0.00 +0.157 C ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 8