REMARK Name = BDB063622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.940 0.866 -0.372 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.073 1.752 0.270 0.00 0.00 +0.121 A ATOM 3 N LIG 1 1.151 2.121 -0.188 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.540 1.567 -1.371 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.759 0.684 -2.103 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.495 0.343 -1.597 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.125 -0.460 1.549 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.823 -0.143 1.072 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.753 -0.078 1.988 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -2.468 0.253 1.530 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.256 0.511 0.178 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.260 0.443 -0.724 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -3.987 -0.345 3.347 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.262 -0.672 3.805 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.497 0.124 -0.267 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.328 -0.728 2.912 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -10.325 2.878 3.564 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.856 2.763 2.157 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -10.156 1.943 1.279 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.785 1.475 1.569 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.422 0.343 0.676 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.280 -0.497 0.657 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.359 -1.391 -0.341 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -8.534 -1.136 -0.953 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.188 -0.081 -0.389 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.487 0.523 -0.778 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -10.596 1.921 -0.132 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -11.878 3.371 1.834 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -8.967 -1.961 -2.079 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -9.249 -3.410 -1.662 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.993 -4.270 -1.661 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -7.329 -4.170 -2.920 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -6.841 -2.849 -3.153 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -8.005 -1.875 -3.272 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.891 1.970 -1.881 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.498 2.964 -1.143 0.00 0.00 -0.310 N ATOM 37 H LIG 1 2.972 3.310 -0.344 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.386 1.446 -2.872 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.790 3.524 -1.464 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 5.828 3.226 -0.385 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 6.117 1.738 -0.161 0.00 0.00 +0.006 C BRANCH 41 42 ATOM 42 C LIG 1 6.747 1.050 -1.375 0.00 0.00 +0.035 C BRANCH 42 43 ATOM 43 C LIG 1 7.123 -0.374 -1.059 0.00 0.00 -0.042 A ATOM 44 C LIG 1 8.368 -0.717 -0.544 0.00 0.00 -0.015 A ATOM 45 C LIG 1 9.546 0.143 -0.224 0.00 0.00 +0.145 C ATOM 46 N LIG 1 10.551 -0.819 0.205 0.00 0.00 -0.282 N ATOM 47 C LIG 1 10.026 -2.098 0.314 0.00 0.00 +0.248 C ATOM 48 O LIG 1 10.553 -3.094 0.770 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.659 -2.042 -0.218 0.00 0.00 +0.042 A ATOM 50 C LIG 1 7.753 -3.072 -0.382 0.00 0.00 +0.013 A ATOM 51 C LIG 1 6.501 -2.745 -0.903 0.00 0.00 +0.001 A ATOM 52 C LIG 1 6.189 -1.413 -1.234 0.00 0.00 +0.004 A BRANCH 46 53 ATOM 53 C LIG 1 11.804 -0.382 0.810 0.00 0.00 +0.163 C ATOM 54 C LIG 1 11.654 -0.159 2.324 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.610 0.216 2.855 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 12.809 -0.271 3.065 0.00 0.00 -0.255 N ATOM 57 H LIG 1 12.721 -0.059 4.049 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.089 -0.428 2.599 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.056 -0.269 3.341 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.249 -0.697 1.120 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.988 -1.307 0.527 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 10