REMARK Name = BDB033022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.775 -2.204 -0.565 0.00 0.00 -0.312 N ATOM 2 H LIG 1 1.702 -3.154 -0.903 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.553 -1.590 -0.479 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -0.437 -2.252 -0.792 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.088 -1.584 -0.502 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 C LIG 1 3.654 -1.301 -1.895 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 4.810 -0.465 -1.857 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 6.012 -1.069 -1.360 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 6.587 -2.129 -2.306 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 7.978 -2.359 -2.098 0.00 0.00 -0.376 OA BRANCH 10 11 ATOM 11 C LIG 1 8.322 -3.329 -1.107 0.00 0.00 +0.178 C BRANCH 11 12 ATOM 12 C LIG 1 8.293 -2.827 0.348 0.00 0.00 +0.129 C BRANCH 12 13 ATOM 13 N LIG 1 8.864 -1.496 0.525 0.00 0.00 -0.342 N ATOM 14 H LIG 1 8.279 -0.852 1.044 0.00 0.00 +0.146 HD BRANCH 13 19 ATOM 15 C LIG 1 11.944 0.506 0.997 0.00 0.00 +0.047 A ATOM 16 C LIG 1 12.934 -0.427 0.635 0.00 0.00 +0.058 A ATOM 17 C LIG 1 12.576 -1.747 0.328 0.00 0.00 +0.017 A ATOM 18 C LIG 1 11.229 -2.131 0.325 0.00 0.00 +0.024 A ATOM 19 C LIG 1 10.219 -1.219 0.631 0.00 0.00 +0.029 A ATOM 20 C LIG 1 10.604 0.097 0.955 0.00 0.00 +0.047 A BRANCH 15 23 ATOM 21 C LIG 1 12.348 4.087 2.149 0.00 0.00 +0.109 C ATOM 22 C LIG 1 11.537 2.865 1.794 0.00 0.00 +0.214 C ATOM 23 N LIG 1 12.333 1.816 1.381 0.00 0.00 -0.285 N ATOM 24 H LIG 1 13.343 1.958 1.456 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 10.316 2.869 1.901 0.00 0.00 -0.276 OA ENDBRANCH 15 23 BRANCH 16 26 ATOM 26 C LIG 1 14.367 -0.016 0.553 0.00 0.00 +0.251 C ATOM 27 N LIG 1 15.060 -0.557 -0.509 0.00 0.00 -0.261 N ATOM 28 H LIG 1 14.592 -1.115 -1.209 0.00 0.00 +0.157 HD ATOM 29 O LIG 1 14.791 0.791 1.375 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 16.371 -0.254 -0.752 0.00 0.00 +0.167 A ATOM 31 S LIG 1 16.989 -0.954 -2.179 0.00 0.00 -0.028 S ATOM 32 C LIG 1 18.494 -0.212 -1.855 0.00 0.00 +0.187 A ATOM 33 C LIG 1 18.443 0.514 -0.680 0.00 0.00 +0.078 A ATOM 34 C LIG 1 19.513 1.325 -0.039 0.00 0.00 +0.068 C ATOM 35 N LIG 1 17.202 0.469 -0.051 0.00 0.00 -0.227 NA BRANCH 32 36 ATOM 36 N LIG 1 19.597 -0.387 -2.754 0.00 0.00 +0.065 N ATOM 37 O LIG 1 20.652 0.195 -2.470 0.00 0.00 -0.126 OA ATOM 38 O LIG 1 19.428 -1.113 -3.743 0.00 0.00 -0.126 OA ENDBRANCH 32 36 ENDBRANCH 27 30 ENDBRANCH 16 26 ENDBRANCH 13 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 39 ATOM 39 C LIG 1 0.511 -0.131 0.002 0.00 0.00 +0.180 C BRANCH 39 40 ATOM 40 N LIG 1 -0.833 0.438 0.179 0.00 0.00 -0.291 NA ATOM 41 C LIG 1 -1.595 -0.159 1.287 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -3.031 0.416 1.391 0.00 0.00 +0.120 C ATOM 43 N LIG 1 -3.786 0.245 0.136 0.00 0.00 -0.326 N ATOM 44 C LIG 1 -3.006 -0.168 -1.042 0.00 0.00 +0.120 C ATOM 45 C LIG 1 -1.620 0.531 -1.063 0.00 0.00 +0.104 C BRANCH 43 46 ATOM 46 C LIG 1 -5.168 0.184 0.153 0.00 0.00 +0.048 A ATOM 47 C LIG 1 -5.933 -0.490 -0.800 0.00 0.00 +0.136 A ATOM 48 N LIG 1 -7.293 -0.560 -0.835 0.00 0.00 -0.238 NA ATOM 49 C LIG 1 -7.986 0.082 0.126 0.00 0.00 +0.125 A ATOM 50 C LIG 1 -7.326 0.778 1.125 0.00 0.00 +0.045 A ATOM 51 C LIG 1 -5.927 0.824 1.134 0.00 0.00 +0.028 A BRANCH 49 52 ATOM 52 N LIG 1 -9.363 -0.022 0.023 0.00 0.00 -0.268 N ATOM 53 H LIG 1 -9.644 -0.583 -0.765 0.00 0.00 +0.156 HD BRANCH 52 54 ATOM 54 C LIG 1 -10.432 0.579 0.661 0.00 0.00 +0.222 A ATOM 55 N LIG 1 -11.647 0.242 0.205 0.00 0.00 -0.196 NA ATOM 56 C LIG 1 -12.741 0.808 0.762 0.00 0.00 +0.149 A ATOM 57 C LIG 1 -12.655 1.743 1.778 0.00 0.00 +0.040 A ATOM 58 C LIG 1 -13.850 2.394 2.341 0.00 0.00 -0.023 A ATOM 59 C LIG 1 -15.057 1.960 1.922 0.00 0.00 +0.085 A ATOM 60 C LIG 1 -15.187 0.902 0.873 0.00 0.00 +0.264 A ATOM 61 O LIG 1 -16.317 0.526 0.557 0.00 0.00 -0.267 OA ATOM 62 C LIG 1 -13.635 3.526 3.313 0.00 0.00 +0.045 C ATOM 63 C LIG 1 -11.363 2.006 2.191 0.00 0.00 +0.126 A ATOM 64 N LIG 1 -14.024 0.417 0.286 0.00 0.00 -0.289 N ATOM 65 N LIG 1 -10.259 1.449 1.657 0.00 0.00 -0.222 NA BRANCH 64 66 ATOM 66 C LIG 1 -14.089 -0.560 -0.814 0.00 0.00 +0.092 C ATOM 67 C LIG 1 -14.719 -1.906 -0.453 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -15.199 -2.491 -1.775 0.00 0.00 +0.002 C ATOM 69 C LIG 1 -15.114 -1.381 -2.821 0.00 0.00 +0.002 C ATOM 70 C LIG 1 -14.884 -0.093 -2.038 0.00 0.00 +0.025 C ENDBRANCH 64 66 BRANCH 59 71 ATOM 71 C LIG 1 -16.305 2.552 2.500 0.00 0.00 +0.166 C ATOM 72 O LIG 1 -16.441 2.661 3.721 0.00 0.00 -0.292 OA ATOM 73 C LIG 1 -17.381 3.022 1.553 0.00 0.00 +0.092 C ENDBRANCH 59 71 ENDBRANCH 52 54 ENDBRANCH 49 52 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 3 39 TORSDOF 21