REMARK Name = BDB010118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.317 -1.454 0.634 0.00 0.00 +0.148 A ATOM 2 N LIG 1 1.119 -0.754 0.652 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.091 -1.676 0.705 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.740 -2.899 0.704 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.121 -4.086 0.768 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.208 -3.966 0.858 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.927 -2.819 0.873 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.298 -1.631 0.781 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.093 -2.753 0.654 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.192 -0.163 -0.422 0.00 0.00 +0.131 A ATOM 11 C LIG 1 3.651 -0.854 0.668 0.00 0.00 +0.059 A ATOM 12 C LIG 1 4.424 -0.989 1.831 0.00 0.00 +0.018 A ATOM 13 C LIG 1 5.699 -0.412 1.923 0.00 0.00 -0.050 A ATOM 14 C LIG 1 6.498 -0.536 3.187 0.00 0.00 +0.044 C ATOM 15 C LIG 1 6.192 0.328 0.841 0.00 0.00 +0.007 A ATOM 16 C LIG 1 5.443 0.451 -0.329 0.00 0.00 +0.046 A BRANCH 10 18 ATOM 17 C LIG 1 3.846 -1.065 -2.499 0.00 0.00 +0.277 C ATOM 18 O LIG 1 3.486 -0.021 -1.589 0.00 0.00 -0.494 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 -1.978 -5.258 0.944 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.520 -6.389 0.957 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.320 -5.082 1.007 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.669 -5.995 1.063 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.033 -0.451 0.783 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.613 0.267 0.205 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.487 -0.546 0.603 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.813 -0.728 -0.881 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.118 0.721 1.199 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -3.907 2.108 0.536 0.00 0.00 +0.081 C ATOM 29 C LIG 1 -5.319 2.489 1.040 0.00 0.00 +0.250 C ATOM 30 F LIG 1 -6.061 3.236 0.194 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -5.354 3.106 2.243 0.00 0.00 -0.206 F ATOM 32 C LIG 1 -5.642 0.976 1.061 0.00 0.00 +0.081 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 33 ATOM 33 C LIG 1 0.993 0.694 0.782 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.412 1.403 -0.424 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.382 0.850 -1.712 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.178 1.556 -2.781 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.717 2.835 -2.591 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.664 3.403 -1.312 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.106 2.696 -0.244 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.299 3.605 -3.751 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -1.821 2.800 -4.719 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.375 4.389 -4.371 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.310 4.439 -3.379 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10