REMARK Name = BDB043412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.383 -1.057 2.413 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.565 -0.839 0.930 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.941 -0.268 1.679 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.305 -1.367 1.072 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.242 -2.049 0.205 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.451 -1.050 -0.229 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.000 -2.498 -0.194 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.431 -2.667 -0.754 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.517 -2.470 -2.278 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.683 -3.215 -2.938 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.860 -3.372 -1.989 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.475 -4.177 -0.748 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.998 -4.042 -0.368 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.815 -0.628 -1.590 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 O LIG 1 0.936 -1.640 -2.107 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 0.341 -1.909 -1.373 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.054 0.712 -1.597 0.00 0.00 +0.110 C BRANCH 17 18 ATOM 18 S LIG 1 1.866 2.162 -0.846 0.00 0.00 -0.084 S BRANCH 18 21 ATOM 19 C LIG 1 2.964 4.667 -2.616 0.00 0.00 +0.175 C ATOM 20 N LIG 1 3.651 3.406 -2.502 0.00 0.00 -0.243 N ATOM 21 C LIG 1 3.290 2.290 -1.808 0.00 0.00 +0.187 A ATOM 22 N LIG 1 4.211 1.368 -1.936 0.00 0.00 -0.197 NA ATOM 23 C LIG 1 5.166 1.967 -2.746 0.00 0.00 +0.255 A ATOM 24 N LIG 1 4.842 3.227 -3.113 0.00 0.00 -0.145 NA BRANCH 23 25 ATOM 25 C LIG 1 6.439 1.256 -3.157 0.00 0.00 +0.454 C ATOM 26 F LIG 1 7.369 2.088 -3.701 0.00 0.00 -0.163 F ATOM 27 F LIG 1 6.205 0.280 -4.078 0.00 0.00 -0.163 F ATOM 28 F LIG 1 7.046 0.648 -2.098 0.00 0.00 -0.163 F ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -1.825 -1.050 2.141 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.090 -1.605 1.332 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.623 -0.007 2.535 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -2.214 0.818 3.361 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.063 0.070 1.968 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N LIG 1 -4.303 1.460 1.593 0.00 0.00 -0.269 N ATOM 35 H LIG 1 -4.954 2.023 2.121 0.00 0.00 +0.153 HD ATOM 36 C LIG 1 -3.666 2.073 0.560 0.00 0.00 +0.401 C ATOM 37 O LIG 1 -2.832 1.541 -0.156 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.111 3.344 0.468 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.626 4.226 -0.576 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -2.115 4.460 -0.460 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -4.020 3.704 -1.963 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -4.350 5.557 -0.327 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -4.423 -0.941 0.867 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -5.883 -0.886 0.476 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -6.289 -0.174 -0.660 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -7.640 -0.105 -1.005 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -8.596 -0.748 -0.219 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.202 -1.461 0.912 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.852 -1.530 1.260 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.024 -2.122 3.438 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -0.309 -1.825 4.867 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -0.966 -0.705 5.324 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -1.343 0.057 4.765 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -1.075 -0.811 6.681 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -0.517 -1.913 7.125 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -0.044 -2.552 6.011 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19