REMARK Name = BDB010421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.728 0.425 0.669 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.739 -0.545 0.843 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.835 -1.437 1.905 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -0.214 -2.305 1.945 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.979 -1.963 0.942 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.837 -1.452 2.796 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 2.732 -0.494 2.566 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.437 -0.912 0.223 0.00 0.00 -0.307 N ATOM 9 N LIG 1 2.727 0.428 1.577 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.889 -0.410 3.486 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.809 0.550 3.287 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.805 1.250 2.565 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.738 0.403 4.240 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.734 1.095 4.381 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.382 -0.659 5.033 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.153 -1.170 4.499 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 -2.150 -2.545 0.571 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -2.040 -4.021 0.269 0.00 0.00 +0.183 C ATOM 19 C LIG 1 -3.465 -4.509 0.445 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -4.209 -3.474 1.224 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -4.025 -4.853 1.803 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -3.263 -2.351 1.526 0.00 0.00 +0.112 C BRANCH 18 23 ATOM 23 C LIG 1 -1.478 -4.335 -1.133 0.00 0.00 +0.408 C ATOM 24 F LIG 1 -0.209 -3.884 -1.288 0.00 0.00 -0.169 F ATOM 25 F LIG 1 -2.221 -3.773 -2.117 0.00 0.00 -0.169 F ATOM 26 F LIG 1 -1.457 -5.671 -1.363 0.00 0.00 -0.169 F ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 N LIG 1 1.715 1.385 -0.325 0.00 0.00 -0.324 N ATOM 28 H LIG 1 1.185 1.151 -1.152 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 2.454 3.528 -1.163 0.00 0.00 +0.028 C ATOM 30 C LIG 1 2.916 2.174 -0.608 0.00 0.00 +0.072 C BRANCH 30 31 ATOM 31 C LIG 1 3.791 1.471 -1.653 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.166 2.122 -1.984 0.00 0.00 +0.005 C ATOM 33 C LIG 1 5.714 0.689 -2.165 0.00 0.00 +0.001 C ATOM 34 C LIG 1 4.607 0.226 -1.194 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 8 35 ATOM 35 C LIG 1 -1.011 -0.399 -1.009 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -2.116 0.656 -0.815 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.870 0.867 -2.144 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.439 2.277 -2.325 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.886 2.930 -1.016 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -5.132 2.248 -0.444 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.741 2.973 0.011 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.600 1.989 -0.270 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 8