REMARK Name = BDB043060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.362 -0.883 -0.790 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.426 -0.141 -1.654 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.054 -0.358 -1.024 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.059 0.667 -1.340 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -2.017 -0.475 -1.389 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -0.875 -1.351 -1.777 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.344 -0.690 0.434 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.631 -1.505 0.325 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.384 -2.285 -0.712 0.00 0.00 +0.280 A ATOM 10 C LIG 1 3.315 -1.705 -1.413 0.00 0.00 +0.187 A ATOM 11 N LIG 1 3.200 -1.935 -2.740 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.126 -2.741 -3.288 0.00 0.00 +0.247 A ATOM 13 N LIG 1 5.134 -3.349 -2.636 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 5.269 -3.116 -1.317 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 4.527 -2.009 0.643 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 6.778 -1.322 1.193 0.00 0.00 +0.082 A ATOM 17 C LIG 1 5.757 -2.282 1.188 0.00 0.00 +0.143 A ATOM 18 C LIG 1 5.950 -3.513 1.820 0.00 0.00 +0.050 A ATOM 19 C LIG 1 7.183 -3.799 2.409 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.206 -2.853 2.368 0.00 0.00 +0.124 A ATOM 21 F LIG 1 9.387 -3.139 2.930 0.00 0.00 -0.205 F ATOM 22 C LIG 1 8.020 -1.617 1.762 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 5.923 1.011 1.209 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.610 -0.013 0.540 0.00 0.00 +0.250 C ATOM 25 O LIG 1 7.128 0.115 -0.567 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 5.714 2.272 0.465 0.00 0.00 +0.070 C ATOM 27 C LIG 1 5.865 3.532 1.318 0.00 0.00 +0.028 C ATOM 28 C LIG 1 4.365 2.254 -0.257 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 6.207 1.089 3.681 0.00 0.00 +0.024 C ATOM 30 C LIG 1 5.266 0.837 2.512 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -3.005 -0.324 -2.476 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -3.899 -1.596 -2.682 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -3.276 -2.581 -3.681 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.248 -2.360 -1.397 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.882 0.946 -2.264 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -4.721 0.989 -0.984 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -5.316 2.386 -0.765 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 -6.121 2.472 0.450 0.00 0.00 -0.311 NA ATOM 39 H LIG 1 -5.699 1.922 1.203 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 -7.503 1.994 0.260 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 C LIG 1 -8.226 1.678 1.604 0.00 0.00 +0.263 C BRANCH 41 42 ATOM 42 O LIG 1 -8.154 2.739 2.557 0.00 0.00 -0.353 OA ATOM 43 C LIG 1 -8.810 3.925 2.140 0.00 0.00 +0.197 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 O LIG 1 -7.608 0.496 2.140 0.00 0.00 -0.353 OA ATOM 45 C LIG 1 -8.289 0.014 3.289 0.00 0.00 +0.197 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 16