REMARK Name = BDB042857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.688 0.520 -2.877 0.00 0.00 +0.280 A ATOM 2 C LIG 1 0.308 0.331 -2.696 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.434 -0.113 -3.735 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 0.227 -0.389 -4.871 0.00 0.00 +0.247 A ATOM 5 N LIG 1 1.549 -0.247 -5.070 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.297 0.224 -4.053 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.343 0.615 -1.488 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.818 0.548 -1.467 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -2.172 0.021 -0.075 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -3.493 0.518 0.566 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.736 -0.866 1.022 0.00 0.00 -0.297 NA ATOM 12 C LIG 1 -2.852 -1.377 -0.046 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.893 0.140 0.748 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.188 -0.078 -0.307 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -5.130 -1.354 0.910 0.00 0.00 +0.073 C BRANCH 15 16 ATOM 16 C LIG 1 -5.737 -1.348 2.355 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.943 0.051 2.946 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -7.052 -2.134 2.441 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -6.105 -0.716 -0.138 0.00 0.00 +0.096 C BRANCH 19 20 ATOM 20 N LIG 1 -5.660 -0.792 -1.534 0.00 0.00 -0.328 NA ATOM 21 H LIG 1 -6.398 -0.440 -2.141 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 -5.522 -1.769 -1.791 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 O LIG 1 2.426 1.103 -1.848 0.00 0.00 -0.434 OA BRANCH 23 25 ATOM 24 C LIG 1 4.654 0.462 -1.231 0.00 0.00 +0.082 A ATOM 25 C LIG 1 3.782 1.209 -2.033 0.00 0.00 +0.143 A ATOM 26 C LIG 1 4.300 2.126 -2.957 0.00 0.00 +0.050 A ATOM 27 C LIG 1 5.680 2.225 -3.138 0.00 0.00 +0.042 A ATOM 28 C LIG 1 6.530 1.413 -2.394 0.00 0.00 +0.124 A ATOM 29 F LIG 1 7.853 1.493 -2.587 0.00 0.00 -0.205 F ATOM 30 C LIG 1 6.033 0.526 -1.447 0.00 0.00 +0.055 A BRANCH 24 32 ATOM 31 N LIG 1 4.315 -0.274 1.127 0.00 0.00 -0.295 N ATOM 32 C LIG 1 4.141 -0.502 -0.245 0.00 0.00 +0.250 C ATOM 33 O LIG 1 3.618 -1.520 -0.696 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 4.542 1.031 1.799 0.00 0.00 +0.070 C ATOM 35 C LIG 1 3.464 2.069 1.484 0.00 0.00 +0.028 C ATOM 36 C LIG 1 5.946 1.600 1.617 0.00 0.00 +0.028 C ENDBRANCH 31 34 BRANCH 31 38 ATOM 37 C LIG 1 2.566 -1.412 2.485 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.010 -1.406 2.009 0.00 0.00 +0.105 C ENDBRANCH 31 38 ENDBRANCH 24 32 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 10