REMARK Name = BDB043490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 2.468 -0.231 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.055 2.323 0.869 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.707 2.585 1.786 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.483 1.894 -1.299 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.203 1.421 0.915 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 3.435 2.174 1.476 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 3.942 3.393 0.664 0.00 0.00 -0.009 C ATOM 8 C LIG 1 3.161 4.689 0.973 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.921 5.570 -0.251 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.170 5.667 -1.117 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.670 4.302 -1.595 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.053 3.123 -0.841 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.864 0.184 1.803 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 C LIG 1 1.627 -1.100 0.986 0.00 0.00 +0.349 C ATOM 15 F LIG 1 0.606 -0.909 0.106 0.00 0.00 -0.192 F ATOM 16 F LIG 1 1.185 -2.088 1.831 0.00 0.00 -0.192 F BRANCH 14 17 ATOM 17 C LIG 1 2.920 -1.567 0.288 0.00 0.00 +0.285 C ATOM 18 N LIG 1 2.839 -2.825 -0.290 0.00 0.00 -0.309 N ATOM 19 H LIG 1 2.027 -3.398 -0.073 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 3.963 -0.914 0.272 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 4.030 -3.474 -0.817 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 4.982 -3.929 0.310 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 6.247 -4.526 -0.161 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 6.984 -5.144 0.969 0.00 0.00 +0.112 C ATOM 25 C LIG 1 7.626 -4.133 1.935 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.498 -3.231 1.243 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.798 -2.543 0.199 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.155 -3.533 -0.790 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 13 14 BRANCH 13 29 ATOM 29 O LIG 1 0.724 0.501 2.648 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 -0.073 0.446 2.078 0.00 0.00 +0.210 HD ENDBRANCH 13 29 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -0.970 3.407 -0.084 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -2.131 2.703 -0.627 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.238 2.746 -1.635 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.669 1.591 -0.003 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -2.216 1.118 1.040 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.936 1.052 -0.694 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 N LIG 1 -4.214 -0.291 -0.190 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -4.097 -0.438 0.808 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.212 -1.386 -1.024 0.00 0.00 +0.214 C ATOM 40 O LIG 1 -4.053 -1.308 -2.236 0.00 0.00 -0.276 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.454 -2.686 -0.290 0.00 0.00 +0.100 C BRANCH 41 42 ATOM 42 C LIG 1 -4.459 -3.881 -1.242 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 -4.830 -5.153 -0.530 0.00 0.00 -0.029 A ATOM 44 C LIG 1 -3.889 -5.871 0.204 0.00 0.00 +0.114 A ATOM 45 N LIG 1 -4.162 -7.006 0.886 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -5.435 -7.452 0.833 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -6.446 -6.814 0.133 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -6.137 -5.644 -0.554 0.00 0.00 +0.006 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -5.092 2.028 -0.401 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -6.408 1.675 -1.056 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -7.546 1.443 -0.270 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -8.772 1.141 -0.866 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -8.875 1.072 -2.253 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -7.751 1.301 -3.045 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -6.524 1.603 -2.450 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 56 ATOM 56 C LIG 1 -1.211 4.024 1.312 0.00 0.00 +0.058 C BRANCH 56 58 ATOM 57 C LIG 1 -3.007 5.663 0.496 0.00 0.00 +0.004 C ATOM 58 C LIG 1 -2.297 5.064 1.462 0.00 0.00 -0.032 C ENDBRANCH 56 58 ENDBRANCH 31 56 ENDBRANCH 1 31 TORSDOF 21