REMARK Name = BDB042037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.063 -1.901 1.104 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -2.261 -2.722 0.849 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.970 -2.442 -0.496 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.234 -1.031 -0.809 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.132 -0.145 -0.408 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.432 -0.482 0.931 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.058 -2.310 0.244 0.00 0.00 +0.119 C BRANCH 7 14 ATOM 8 N LIG 1 5.303 0.780 0.273 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.061 0.176 1.498 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.777 0.174 2.481 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.776 -0.519 1.381 0.00 0.00 +0.042 A ATOM 12 C LIG 1 3.311 -0.357 0.078 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.111 -0.926 -0.313 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.377 -1.665 0.634 0.00 0.00 -0.033 A ATOM 15 C LIG 1 1.878 -1.821 1.950 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.090 -1.244 2.335 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.276 0.466 -0.712 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 9.801 2.417 -2.445 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.879 2.132 -1.687 0.00 0.00 +0.219 C ATOM 20 N LIG 1 7.725 2.873 -1.669 0.00 0.00 -0.255 N ATOM 21 H LIG 1 7.676 3.610 -2.360 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 6.523 2.523 -1.095 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.497 3.122 -1.411 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 6.586 1.396 -0.051 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.595 0.340 -0.508 0.00 0.00 +0.041 C ATOM 26 C LIG 1 8.957 0.983 -0.711 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.612 -0.569 -0.534 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.909 -0.294 0.945 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -4.624 0.946 1.546 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -4.908 1.172 2.895 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.484 0.162 3.660 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -5.835 0.440 5.321 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -5.782 -1.071 3.087 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.498 -1.297 1.737 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -5.100 0.538 -1.498 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -6.346 1.164 -1.287 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -6.828 2.139 -2.166 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -6.083 2.487 -3.288 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -6.675 3.683 -4.372 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -4.867 1.862 -3.542 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.387 0.887 -2.660 0.00 0.00 +0.007 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6