REMARK Name = BDB043966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.075 0.962 1.314 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.038 1.819 1.854 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.013 0.662 0.523 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.943 -0.145 -0.410 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.379 1.275 0.922 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.291 0.924 -0.179 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.871 0.331 -0.894 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.658 0.923 -0.033 0.00 0.00 +0.234 C ATOM 9 O LIG 1 5.217 1.410 0.948 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.423 0.296 -1.216 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 6.825 0.678 -1.124 0.00 0.00 -0.302 N ATOM 12 H LIG 1 7.241 0.751 -0.198 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 7.627 0.833 -2.231 0.00 0.00 +0.234 C ATOM 14 O LIG 1 7.197 0.700 -3.374 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 9.030 1.394 -1.944 0.00 0.00 +0.165 C ATOM 16 N LIG 1 9.526 1.081 -0.602 0.00 0.00 -0.256 N ATOM 17 C LIG 1 9.998 -0.177 -0.313 0.00 0.00 +0.404 C ATOM 18 O LIG 1 9.886 -1.127 -1.077 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 9.867 2.281 0.142 0.00 0.00 +0.112 C ATOM 20 C LIG 1 10.007 3.348 -0.930 0.00 0.00 +0.021 C ATOM 21 C LIG 1 8.977 2.925 -1.968 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 10.585 -0.231 0.909 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 11.190 -1.483 1.247 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 12.627 -1.494 0.791 0.00 0.00 -0.010 A ATOM 25 C LIG 1 13.587 -0.713 1.449 0.00 0.00 +0.007 A ATOM 26 C LIG 1 14.912 -0.702 1.009 0.00 0.00 +0.000 A ATOM 27 C LIG 1 15.287 -1.464 -0.095 0.00 0.00 +0.000 A ATOM 28 C LIG 1 14.338 -2.238 -0.761 0.00 0.00 +0.000 A ATOM 29 C LIG 1 13.013 -2.251 -0.322 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 30 ATOM 30 C LIG 1 5.207 -1.224 -1.331 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 5.579 -2.015 -0.098 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.627 -2.281 0.897 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.979 -2.996 2.042 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.284 -3.456 2.203 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.236 -3.205 1.217 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.885 -2.490 0.071 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 37 ATOM 37 C LIG 1 2.369 2.781 1.238 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 C LIG 1 1.800 3.630 0.152 0.00 0.00 +0.038 A ATOM 39 N LIG 1 2.356 3.727 -1.099 0.00 0.00 -0.348 N ATOM 40 H LIG 1 3.199 3.270 -1.418 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 1.530 4.507 -1.857 0.00 0.00 +0.196 A ATOM 42 N LIG 1 0.493 4.921 -1.165 0.00 0.00 -0.244 NA ATOM 43 C LIG 1 0.700 4.456 0.109 0.00 0.00 +0.133 A ENDBRANCH 37 38 ENDBRANCH 5 37 ENDBRANCH 3 5 BRANCH 1 44 ATOM 44 C LIG 1 -1.424 0.571 0.875 0.00 0.00 +0.160 C BRANCH 44 45 ATOM 45 P LIG 1 -2.104 1.987 -0.060 0.00 0.00 +0.222 P ATOM 46 O LIG 1 -2.276 3.197 0.811 0.00 0.00 -0.289 OA BRANCH 45 47 ATOM 47 O LIG 1 -1.033 2.293 -1.224 0.00 0.00 -0.342 OA ATOM 48 H LIG 1 -0.881 3.256 -1.382 0.00 0.00 +0.218 HD ENDBRANCH 45 47 BRANCH 45 49 ATOM 49 C LIG 1 -3.583 1.488 -0.923 0.00 0.00 +0.112 C BRANCH 49 50 ATOM 50 C LIG 1 -3.584 0.126 -1.635 0.00 0.00 +0.087 C BRANCH 50 53 ATOM 51 N LIG 1 -5.877 -0.517 -1.134 0.00 0.00 -0.304 N ATOM 52 H LIG 1 -5.581 -0.574 -0.164 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -5.006 -0.147 -2.132 0.00 0.00 +0.217 C ATOM 54 O LIG 1 -5.369 -0.015 -3.295 0.00 0.00 -0.275 OA BRANCH 51 55 ATOM 55 C LIG 1 -7.296 -0.736 -1.387 0.00 0.00 +0.156 C ATOM 56 C LIG 1 -7.555 -2.139 -1.919 0.00 0.00 +0.038 C BRANCH 55 59 ATOM 57 N LIG 1 -9.407 -0.371 -0.182 0.00 0.00 -0.308 N ATOM 58 H LIG 1 -9.824 -0.380 -1.107 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 -8.043 -0.514 -0.059 0.00 0.00 +0.233 C ATOM 60 O LIG 1 -7.458 -0.490 1.024 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 -10.276 -0.080 0.958 0.00 0.00 +0.102 C BRANCH 61 62 ATOM 62 C LIG 1 -11.038 1.244 0.710 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 -10.142 2.481 0.471 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -9.258 2.801 1.676 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -11.016 3.695 0.143 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 61 62 BRANCH 61 66 ATOM 66 C LIG 1 -11.263 -1.253 1.217 0.00 0.00 +0.145 C BRANCH 66 67 ATOM 67 O LIG 1 -12.167 -0.913 2.277 0.00 0.00 -0.389 OA ATOM 68 H LIG 1 -11.649 -0.735 3.082 0.00 0.00 +0.210 HD ENDBRANCH 66 67 BRANCH 66 69 ATOM 69 C LIG 1 -10.541 -2.550 1.589 0.00 0.00 +0.153 C BRANCH 69 70 ATOM 70 C LIG 1 -11.438 -3.724 1.296 0.00 0.00 +0.309 C ATOM 71 O LIG 1 -11.857 -4.000 0.178 0.00 0.00 -0.251 OA BRANCH 70 73 ATOM 72 C LIG 1 -12.553 -5.554 2.241 0.00 0.00 +0.280 C ATOM 73 O LIG 1 -11.692 -4.430 2.431 0.00 0.00 -0.468 OA ENDBRANCH 70 73 ENDBRANCH 69 70 ENDBRANCH 66 69 ENDBRANCH 61 66 ENDBRANCH 57 61 ENDBRANCH 55 59 ENDBRANCH 51 55 ENDBRANCH 50 53 BRANCH 50 74 ATOM 74 C LIG 1 -2.498 -0.036 -2.731 0.00 0.00 -0.005 C ATOM 75 C LIG 1 -2.499 -1.451 -3.324 0.00 0.00 +0.008 C ATOM 76 C LIG 1 -2.539 1.004 -3.855 0.00 0.00 +0.008 C ENDBRANCH 50 74 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 44 45 BRANCH 44 77 ATOM 77 C LIG 1 -2.316 0.233 2.078 0.00 0.00 +0.035 C BRANCH 77 78 ATOM 78 C LIG 1 -2.118 -1.152 2.724 0.00 0.00 -0.015 C ATOM 79 C LIG 1 -2.482 -2.292 1.772 0.00 0.00 +0.007 C ATOM 80 C LIG 1 -0.717 -1.363 3.294 0.00 0.00 +0.007 C ENDBRANCH 77 78 ENDBRANCH 44 77 ENDBRANCH 1 44 TORSDOF 31