REMARK Name = BDB005717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.501 -0.004 -0.173 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.192 1.193 -0.105 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.068 1.002 0.964 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.910 2.027 1.394 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.811 3.219 0.702 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.979 3.410 -0.348 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.975 -0.263 1.471 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.170 2.412 -0.792 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.046 -0.859 0.767 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -0.624 -2.147 0.889 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -1.620 -3.215 0.555 0.00 0.00 +0.063 C ATOM 12 C LIG 1 -2.945 -2.800 -0.092 0.00 0.00 +0.185 C ATOM 13 O LIG 1 -3.409 -3.930 -0.856 0.00 0.00 -0.378 OA ATOM 14 C LIG 1 -2.296 -4.802 -1.087 0.00 0.00 +0.162 C ATOM 15 C LIG 1 -1.060 -4.114 -0.543 0.00 0.00 +0.056 C ATOM 16 C LIG 1 -1.836 -3.982 1.872 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -0.479 -3.886 2.538 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -0.074 -2.452 2.237 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -3.635 4.394 1.071 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -4.685 4.285 1.903 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -5.092 3.480 2.342 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -5.223 5.510 2.011 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -6.211 5.794 2.668 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -4.481 6.382 1.259 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -3.448 5.603 0.649 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -0.373 2.729 -1.962 0.00 0.00 +0.022 A ATOM 27 C LIG 1 0.686 3.643 -1.899 0.00 0.00 +0.033 A ATOM 28 C LIG 1 1.427 3.924 -3.043 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 2.749 5.016 -2.979 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 1.082 3.292 -4.227 0.00 0.00 +0.130 A ATOM 31 N LIG 1 0.055 2.417 -4.340 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -0.659 2.178 -3.212 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.609 -0.360 -1.041 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.898 -1.252 1.257 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.775 -0.037 0.333 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.753 0.982 0.872 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.442 1.036 0.081 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.986 -0.360 -0.351 0.00 0.00 +0.009 C ATOM 39 C LIG 1 3.034 -1.014 -1.274 0.00 0.00 +0.005 C ATOM 40 C LIG 1 4.449 -0.456 -1.103 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5