REMARK Name = BDB020406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.376 -0.504 -1.033 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.825 -0.633 0.324 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.649 0.305 0.647 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.746 0.560 -0.485 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.569 0.901 -0.174 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.931 0.945 1.006 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 1.353 0.699 -1.812 0.00 0.00 +0.127 C ATOM 8 C LIG 1 2.887 0.609 -1.845 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 7.523 -1.534 -2.966 0.00 0.00 +0.037 C ATOM 10 C LIG 1 6.216 -2.081 -2.419 0.00 0.00 +0.152 C ATOM 11 C LIG 1 6.274 -2.409 -0.933 0.00 0.00 +0.231 C ATOM 12 O LIG 1 4.962 -2.070 -0.485 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 4.505 -1.181 -1.408 0.00 0.00 +0.282 C ATOM 14 N LIG 1 5.162 -1.054 -2.518 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 6.604 -3.853 -0.631 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.917 -4.213 -0.289 0.00 0.00 +0.007 A ATOM 17 C LIG 1 8.242 -5.544 -0.019 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.260 -6.530 -0.092 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.954 -6.188 -0.437 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.627 -4.858 -0.708 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 2.154 1.644 1.229 0.00 0.00 +0.235 C ATOM 22 N LIG 1 2.399 1.619 2.590 0.00 0.00 -0.310 N ATOM 23 H LIG 1 1.963 0.881 3.128 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.349 2.642 0.537 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.660 2.845 3.316 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 1.412 3.322 4.016 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.312 3.274 5.414 0.00 0.00 +0.025 A ATOM 28 C LIG 1 0.139 3.686 6.048 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 0.021 3.601 7.764 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -0.942 4.158 5.304 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -0.856 4.204 3.914 0.00 0.00 +0.002 A ATOM 32 C LIG 1 0.316 3.794 3.275 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 33 ATOM 33 C LIG 1 -1.553 1.175 -1.347 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.625 2.116 -0.954 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -3.354 2.131 -1.662 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -2.152 3.477 -0.660 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -1.900 4.312 -1.927 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -3.179 4.665 -2.692 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -4.210 5.366 -1.792 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -4.485 4.529 -0.531 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -3.198 4.184 0.219 0.00 0.00 +0.019 C BRANCH 39 42 ATOM 42 C LIG 1 -5.537 5.651 -2.518 0.00 0.00 +0.081 C BRANCH 42 43 ATOM 43 N LIG 1 -5.369 6.552 -3.653 0.00 0.00 -0.330 NA ATOM 44 H LIG 1 -6.285 6.772 -4.044 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -4.857 6.082 -4.397 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 -2.146 -0.154 -1.855 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 -3.044 -0.890 -0.850 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 -3.583 -2.192 -1.454 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 -4.527 -2.951 -0.509 0.00 0.00 +0.084 C BRANCH 49 50 ATOM 50 N LIG 1 -3.919 -3.375 0.760 0.00 0.00 -0.302 NA ATOM 51 C LIG 1 -4.926 -3.893 1.700 0.00 0.00 +0.084 C ATOM 52 C LIG 1 -4.963 -5.418 1.777 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -3.619 -5.982 2.230 0.00 0.00 +0.002 C ATOM 54 C LIG 1 -2.448 -5.094 1.812 0.00 0.00 +0.015 C ATOM 55 C LIG 1 -2.777 -4.281 0.561 0.00 0.00 +0.084 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 5 33 TORSDOF 15