REMARK Name = BDB010538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.266 -0.803 0.735 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.282 -1.853 1.441 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.437 -1.862 2.630 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.213 -2.707 3.648 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 0.787 -3.554 3.406 0.00 0.00 +0.241 A ATOM 6 N LIG 1 1.543 -3.650 2.280 0.00 0.00 -0.220 NA ATOM 7 N LIG 1 -1.419 -0.921 2.635 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.286 -2.797 1.260 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.319 -0.308 1.484 0.00 0.00 +0.201 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.086 -2.989 0.060 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.440 -2.621 0.039 0.00 0.00 +0.030 A ATOM 12 C LIG 1 4.210 -2.828 -1.106 0.00 0.00 +0.042 A ATOM 13 CL LIG 1 5.862 -2.347 -1.119 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 3.651 -3.413 -2.239 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.313 -3.803 -2.227 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.538 -3.598 -1.083 0.00 0.00 +0.010 A ENDBRANCH 8 10 BRANCH 9 17 ATOM 17 N LIG 1 -2.104 0.701 1.017 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -3.516 0.299 0.729 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -4.427 0.403 1.985 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -4.323 1.664 2.669 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 -2.964 1.897 3.058 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -2.041 1.943 1.834 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 -4.005 1.056 -0.506 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.683 0.559 -1.782 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.094 1.221 -2.941 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.833 2.396 -2.844 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.159 2.908 -1.591 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.748 2.245 -0.431 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 9 17 BRANCH 5 29 ATOM 29 C LIG 1 1.143 -4.551 4.478 0.00 0.00 +0.375 C ATOM 30 O LIG 1 0.614 -4.659 5.569 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 2.170 -5.349 4.065 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 2.444 -5.093 3.154 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 5 29 BRANCH 1 33 ATOM 33 C LIG 1 0.120 -0.288 -0.567 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.270 3.256 -1.501 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.296 2.168 -1.954 0.00 0.00 -0.014 C ATOM 36 C LIG 1 1.884 2.755 -2.125 0.00 0.00 +0.003 C ATOM 37 C LIG 1 0.815 1.681 -1.970 0.00 0.00 +0.005 C ATOM 38 C LIG 1 0.813 1.091 -0.545 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.229 1.046 0.066 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.317 0.960 -1.000 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 7