REMARK Name = BDB035201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.622 1.246 0.545 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.782 1.070 1.529 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.034 0.398 -0.492 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -3.819 -0.257 -1.654 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.545 -0.393 -2.033 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.478 0.056 -1.370 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -1.689 0.693 -0.209 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -2.979 0.905 0.253 0.00 0.00 +0.072 A BRANCH 3 15 ATOM 9 C LIG 1 -8.812 0.878 -1.899 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -7.827 0.749 -0.766 0.00 0.00 -0.045 A ATOM 11 C LIG 1 -8.236 0.693 0.585 0.00 0.00 -0.022 A ATOM 12 C LIG 1 -7.236 0.605 1.571 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -5.883 0.523 1.228 0.00 0.00 +0.133 A ATOM 14 F LIG 1 -4.995 0.408 2.230 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -5.453 0.533 -0.102 0.00 0.00 +0.036 A ATOM 16 C LIG 1 -6.455 0.652 -1.084 0.00 0.00 +0.016 A BRANCH 11 17 ATOM 17 C LIG 1 -9.711 0.772 0.980 0.00 0.00 +0.101 C ATOM 18 C LIG 1 -10.094 -0.219 2.090 0.00 0.00 +0.033 C BRANCH 17 19 ATOM 19 N LIG 1 -10.025 2.144 1.364 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -9.277 2.702 1.756 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -11.247 2.782 1.420 0.00 0.00 +0.302 C ATOM 22 O LIG 1 -11.246 3.924 1.889 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 -12.456 2.131 0.944 0.00 0.00 +0.313 A ATOM 24 O LIG 1 -13.646 2.786 1.099 0.00 0.00 -0.328 OA ATOM 25 N LIG 1 -14.635 1.958 0.563 0.00 0.00 -0.060 NA ATOM 26 C LIG 1 -13.951 0.881 0.149 0.00 0.00 +0.178 A ATOM 27 N LIG 1 -12.595 0.958 0.355 0.00 0.00 -0.187 NA BRANCH 26 28 ATOM 28 C LIG 1 -14.607 -0.294 -0.535 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -13.673 -1.523 -0.517 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -14.918 0.065 -2.002 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -15.921 -0.685 0.173 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 21 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 32 ATOM 32 C LIG 1 0.767 1.105 0.295 0.00 0.00 +0.124 A ATOM 33 N LIG 1 1.246 0.346 -0.704 0.00 0.00 -0.238 NA ATOM 34 C LIG 1 2.594 0.258 -0.865 0.00 0.00 +0.136 A ATOM 35 C LIG 1 3.567 0.881 -0.079 0.00 0.00 +0.048 A ATOM 36 C LIG 1 3.034 1.699 0.920 0.00 0.00 +0.028 A ATOM 37 C LIG 1 1.645 1.808 1.117 0.00 0.00 +0.045 A BRANCH 35 38 ATOM 38 N LIG 1 4.929 0.722 -0.280 0.00 0.00 -0.326 N ATOM 39 C LIG 1 5.426 -0.030 -1.448 0.00 0.00 +0.120 C ATOM 40 C LIG 1 6.970 0.003 -1.538 0.00 0.00 +0.103 C ATOM 41 N LIG 1 7.675 -0.519 -0.348 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.918 -0.199 0.889 0.00 0.00 +0.103 C ATOM 43 C LIG 1 5.918 0.980 0.785 0.00 0.00 +0.120 C BRANCH 41 44 ATOM 44 C LIG 1 7.925 -1.976 -0.410 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 9.010 -2.429 -1.411 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 10.405 -1.996 -1.021 0.00 0.00 -0.046 A ATOM 47 C LIG 1 11.126 -2.700 -0.054 0.00 0.00 +0.005 A ATOM 48 C LIG 1 12.403 -2.275 0.335 0.00 0.00 +0.024 A ATOM 49 C LIG 1 12.996 -1.130 -0.224 0.00 0.00 +0.038 A ATOM 50 C LIG 1 12.265 -0.441 -1.202 0.00 0.00 +0.024 A ATOM 51 C LIG 1 10.988 -0.865 -1.595 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 14.303 -0.689 0.183 0.00 0.00 -0.255 N ATOM 53 C LIG 1 14.689 0.657 0.120 0.00 0.00 +0.313 C ATOM 54 O LIG 1 14.005 1.599 -0.263 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 15.980 0.917 0.530 0.00 0.00 -0.240 N ATOM 56 H LIG 1 16.249 1.889 0.471 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 17.010 0.023 0.559 0.00 0.00 +0.222 C ATOM 58 O LIG 1 18.183 0.390 0.584 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 16.627 -1.422 0.451 0.00 0.00 +0.115 C ATOM 60 C LIG 1 15.190 -1.607 0.890 0.00 0.00 +0.124 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 1 32 TORSDOF 12