REMARK Name = BDB019997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 0.479 1.660 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.260 -0.808 1.144 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.531 -1.221 0.719 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.604 -0.322 0.841 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.427 0.979 1.338 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.148 1.361 1.768 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.737 -2.558 0.154 0.00 0.00 -0.012 A ATOM 8 C LIG 1 -2.125 -2.760 -1.166 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -2.361 -1.766 -2.263 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -3.119 -2.621 -3.290 0.00 0.00 +0.011 C ATOM 11 C LIG 1 -2.625 -4.059 -3.108 0.00 0.00 +0.056 C ATOM 12 C LIG 1 -2.276 -4.058 -1.646 0.00 0.00 +0.045 A ATOM 13 N LIG 1 -2.084 -5.174 -0.925 0.00 0.00 -0.260 NA ATOM 14 C LIG 1 -1.727 -4.967 0.360 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -1.542 -3.708 0.932 0.00 0.00 +0.028 A ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 2.359 0.409 1.476 0.00 0.00 -0.304 N ATOM 17 H LIG 1 2.225 -0.139 0.640 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 1.270 0.944 2.125 0.00 0.00 +0.245 C ATOM 19 O LIG 1 1.344 1.782 3.016 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 3.714 0.797 1.809 0.00 0.00 +0.107 C BRANCH 20 27 ATOM 21 C LIG 1 6.318 3.210 -1.784 0.00 0.00 +0.047 C ATOM 22 C LIG 1 5.818 1.931 -1.185 0.00 0.00 -0.015 A ATOM 23 C LIG 1 6.165 0.704 -1.751 0.00 0.00 +0.126 A ATOM 24 F LIG 1 6.929 0.666 -2.852 0.00 0.00 -0.205 F ATOM 25 C LIG 1 5.729 -0.495 -1.196 0.00 0.00 +0.039 A ATOM 26 C LIG 1 4.940 -0.479 -0.045 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.592 0.738 0.566 0.00 0.00 -0.027 A ATOM 28 C LIG 1 5.037 1.938 -0.021 0.00 0.00 +0.011 A ENDBRANCH 20 27 BRANCH 20 29 ATOM 29 C LIG 1 4.242 -0.112 2.894 0.00 0.00 +0.014 C ATOM 30 C LIG 1 5.441 0.290 3.720 0.00 0.00 +0.006 C ATOM 31 C LIG 1 4.077 0.260 4.349 0.00 0.00 +0.006 C ENDBRANCH 20 29 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 32 ATOM 32 C LIG 1 -3.583 1.951 1.462 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 N LIG 1 -4.564 1.801 0.405 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -4.351 2.078 -0.952 0.00 0.00 +0.204 A ATOM 35 N LIG 1 -3.285 2.467 -1.553 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -2.528 2.550 -0.875 0.00 0.00 +0.190 HD ATOM 37 N LIG 1 -5.591 1.835 -1.548 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -5.862 2.102 -2.938 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -6.520 1.477 -0.585 0.00 0.00 +0.106 A ATOM 40 C LIG 1 -5.898 1.451 0.601 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7