REMARK Name = BDB020331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.170 1.359 -2.465 0.00 0.00 +0.234 C ATOM 2 N LIG 1 2.165 0.576 -1.873 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.905 -0.410 -0.792 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.985 -1.512 -0.715 0.00 0.00 +0.139 C ATOM 5 N LIG 1 4.352 -0.969 -0.731 0.00 0.00 -0.297 N ATOM 6 C LIG 1 5.401 -1.364 0.099 0.00 0.00 +0.220 C ATOM 7 O LIG 1 6.502 -0.813 0.018 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 4.617 0.116 -1.677 0.00 0.00 +0.127 C ATOM 9 C LIG 1 3.437 0.442 -2.595 0.00 0.00 +0.127 C ATOM 10 O LIG 1 1.423 2.030 -3.473 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.825 0.237 0.608 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.322 1.519 0.686 0.00 0.00 -0.309 N ATOM 13 H LIG 1 2.787 1.886 -0.135 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.408 -0.387 1.581 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.554 2.170 1.954 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.931 1.820 2.425 0.00 0.00 +0.007 A ATOM 17 S LIG 1 4.142 0.869 3.837 0.00 0.00 -0.100 S ATOM 18 C LIG 1 5.843 0.894 3.680 0.00 0.00 +0.045 A ATOM 19 C LIG 1 6.250 1.615 2.582 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.148 2.164 1.866 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -0.267 1.361 -1.841 0.00 0.00 +0.143 C BRANCH 21 22 ATOM 22 N LIG 1 -0.981 0.134 -2.293 0.00 0.00 -0.292 NA ATOM 23 C LIG 1 -1.156 0.053 -3.744 0.00 0.00 +0.106 C BRANCH 22 24 ATOM 24 C LIG 1 -2.185 -0.303 -1.545 0.00 0.00 +0.057 C ATOM 25 C LIG 1 -3.539 0.273 -2.015 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -4.727 -0.307 -1.237 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -4.577 -0.201 0.300 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -5.745 -0.906 1.010 0.00 0.00 +0.091 C ATOM 29 N LIG 1 -6.812 0.093 0.923 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 -6.183 1.362 1.289 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -4.744 1.256 0.779 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -3.230 -0.807 0.719 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -2.049 -0.174 -0.016 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 -7.967 -0.213 1.771 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 -8.745 -1.422 1.296 0.00 0.00 -0.033 A ATOM 36 C LIG 1 -8.823 -2.580 2.083 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -9.553 -3.685 1.644 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -10.213 -3.646 0.416 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -10.139 -2.503 -0.377 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.406 -1.398 0.058 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 -0.982 2.694 -2.150 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -0.308 3.893 -1.462 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -0.938 5.245 -1.821 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -2.196 5.619 -1.018 0.00 0.00 +0.084 C BRANCH 44 46 ATOM 45 C LIG 1 -4.405 5.075 -0.239 0.00 0.00 +0.104 C ATOM 46 N LIG 1 -3.364 4.749 -1.217 0.00 0.00 -0.308 NA ATOM 47 C LIG 1 -3.909 4.870 -2.571 0.00 0.00 +0.104 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 48 ATOM 48 C LIG 1 5.114 -2.501 1.076 0.00 0.00 +0.131 C BRANCH 48 49 ATOM 49 C LIG 1 6.309 -3.014 1.855 0.00 0.00 -0.035 A ATOM 50 C LIG 1 7.387 -3.689 1.246 0.00 0.00 -0.038 A ATOM 51 C LIG 1 7.505 -3.899 -0.246 0.00 0.00 +0.051 C ATOM 52 C LIG 1 8.280 -5.174 -0.644 0.00 0.00 +0.086 C ATOM 53 N LIG 1 9.147 -5.793 0.368 0.00 0.00 -0.312 NA ATOM 54 H LIG 1 8.591 -6.469 0.891 0.00 0.00 +0.122 HD ATOM 55 C LIG 1 9.629 -4.804 1.333 0.00 0.00 +0.116 C ATOM 56 C LIG 1 8.471 -4.136 2.031 0.00 0.00 -0.030 A ATOM 57 C LIG 1 8.473 -3.933 3.413 0.00 0.00 +0.005 A ATOM 58 C LIG 1 7.400 -3.288 4.020 0.00 0.00 +0.001 A ATOM 59 C LIG 1 6.330 -2.833 3.248 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 15