REMARK Name = BDB033539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.607 -0.706 0.391 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.444 -1.232 1.242 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.635 1.084 1.373 0.00 0.00 +0.076 A ATOM 4 N LIG 1 3.373 2.333 0.938 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 2.204 2.513 0.316 0.00 0.00 +0.223 A ATOM 6 N LIG 1 1.274 1.575 0.100 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 1.528 0.345 0.570 0.00 0.00 +0.128 A ATOM 8 C LIG 1 2.721 0.056 1.212 0.00 0.00 +0.072 A BRANCH 3 12 ATOM 9 C LIG 1 7.514 0.611 3.257 0.00 0.00 -0.016 A ATOM 10 C LIG 1 6.768 1.798 3.440 0.00 0.00 +0.060 A ATOM 11 C LIG 1 5.511 1.925 2.806 0.00 0.00 +0.022 A ATOM 12 C LIG 1 4.948 0.900 2.024 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.691 -0.279 1.884 0.00 0.00 +0.010 A ATOM 14 C LIG 1 6.945 -0.423 2.489 0.00 0.00 +0.006 A BRANCH 10 15 ATOM 15 C LIG 1 7.265 2.950 4.290 0.00 0.00 +0.418 C ATOM 16 F LIG 1 6.299 3.869 4.579 0.00 0.00 -0.166 F ATOM 17 F LIG 1 8.277 3.645 3.711 0.00 0.00 -0.166 F ATOM 18 F LIG 1 7.732 2.534 5.503 0.00 0.00 -0.166 F ENDBRANCH 10 15 BRANCH 9 20 ATOM 19 C LIG 1 8.826 -0.518 5.080 0.00 0.00 +0.033 C ATOM 20 C LIG 1 8.898 0.419 3.874 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 N LIG 1 9.839 -0.097 2.893 0.00 0.00 -0.301 N ATOM 22 H LIG 1 9.838 -1.090 2.696 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 10.508 0.740 2.008 0.00 0.00 +0.302 C ATOM 24 O LIG 1 10.441 1.963 2.117 0.00 0.00 -0.265 OA BRANCH 23 25 ATOM 25 C LIG 1 11.263 0.054 0.974 0.00 0.00 +0.313 A ATOM 26 O LIG 1 11.282 -1.313 0.954 0.00 0.00 -0.328 OA ATOM 27 N LIG 1 12.070 -1.685 -0.134 0.00 0.00 -0.060 NA ATOM 28 C LIG 1 12.438 -0.511 -0.670 0.00 0.00 +0.178 A ATOM 29 N LIG 1 11.966 0.591 -0.001 0.00 0.00 -0.187 NA BRANCH 28 30 ATOM 30 C LIG 1 13.342 -0.396 -1.873 0.00 0.00 +0.025 C ATOM 31 C LIG 1 13.239 -1.638 -2.782 0.00 0.00 +0.019 C ATOM 32 C LIG 1 12.964 0.838 -2.716 0.00 0.00 +0.019 C ATOM 33 C LIG 1 14.801 -0.245 -1.405 0.00 0.00 +0.019 C ENDBRANCH 28 30 ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 3 12 ENDBRANCH 1 7 BRANCH 1 34 ATOM 34 C LIG 1 -0.608 -0.687 -0.299 0.00 0.00 +0.124 A ATOM 35 N LIG 1 -1.588 -1.444 0.227 0.00 0.00 -0.238 NA ATOM 36 C LIG 1 -2.782 -1.470 -0.430 0.00 0.00 +0.136 A ATOM 37 C LIG 1 -3.095 -0.794 -1.614 0.00 0.00 +0.048 A ATOM 38 C LIG 1 -2.033 -0.051 -2.132 0.00 0.00 +0.028 A ATOM 39 C LIG 1 -0.794 0.006 -1.484 0.00 0.00 +0.045 A BRANCH 37 40 ATOM 40 N LIG 1 -4.332 -0.865 -2.232 0.00 0.00 -0.323 N ATOM 41 C LIG 1 -4.520 -0.595 -3.677 0.00 0.00 +0.084 C ATOM 42 C LIG 1 -3.850 -1.688 -4.515 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -6.028 -0.523 -4.064 0.00 0.00 +0.106 C ATOM 44 N LIG 1 -6.768 0.376 -3.166 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 -6.686 -0.114 -1.775 0.00 0.00 +0.103 C ATOM 46 C LIG 1 -5.553 -1.131 -1.457 0.00 0.00 +0.121 C BRANCH 44 47 ATOM 47 C LIG 1 -8.142 0.619 -3.628 0.00 0.00 +0.089 C BRANCH 47 48 ATOM 48 C LIG 1 -8.860 1.779 -2.906 0.00 0.00 +0.050 C BRANCH 48 49 ATOM 49 C LIG 1 -9.723 1.360 -1.741 0.00 0.00 -0.046 A ATOM 50 C LIG 1 -10.900 0.637 -1.951 0.00 0.00 +0.005 A ATOM 51 C LIG 1 -11.704 0.248 -0.872 0.00 0.00 +0.024 A ATOM 52 C LIG 1 -11.358 0.567 0.450 0.00 0.00 +0.038 A ATOM 53 C LIG 1 -10.174 1.289 0.647 0.00 0.00 +0.024 A ATOM 54 C LIG 1 -9.373 1.690 -0.430 0.00 0.00 +0.005 A BRANCH 52 55 ATOM 55 N LIG 1 -12.188 0.161 1.548 0.00 0.00 -0.255 N ATOM 56 C LIG 1 -11.705 0.008 2.854 0.00 0.00 +0.313 C ATOM 57 O LIG 1 -10.539 0.105 3.226 0.00 0.00 -0.252 OA ATOM 58 N LIG 1 -12.653 -0.362 3.781 0.00 0.00 -0.240 N ATOM 59 H LIG 1 -12.282 -0.503 4.711 0.00 0.00 +0.159 HD ATOM 60 C LIG 1 -13.759 -1.115 3.496 0.00 0.00 +0.222 C ATOM 61 O LIG 1 -14.308 -1.803 4.353 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -14.199 -1.125 2.061 0.00 0.00 +0.115 C ATOM 63 C LIG 1 -13.637 0.101 1.374 0.00 0.00 +0.124 C ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 37 40 ENDBRANCH 1 34 TORSDOF 13