REMARK Name = BDB010186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.429 0.601 1.879 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.303 0.742 1.090 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.483 -0.377 1.275 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.233 -1.131 2.192 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.180 -2.308 2.686 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.369 -2.668 2.205 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.138 -2.011 1.303 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.704 -0.842 0.790 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.401 -0.527 2.544 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.946 -3.938 2.701 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.154 -4.321 2.255 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.741 -3.829 1.603 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.441 -5.483 2.854 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.460 -6.135 2.698 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.393 -5.819 3.674 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.425 -4.769 3.544 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 2.369 1.585 1.948 0.00 0.00 -0.297 N ATOM 18 C LIG 1 2.239 2.423 3.150 0.00 0.00 +0.133 C BRANCH 17 19 ATOM 19 C LIG 1 3.782 1.198 1.653 0.00 0.00 +0.106 C BRANCH 19 20 ATOM 20 C LIG 1 3.937 0.860 0.171 0.00 0.00 -0.027 A ATOM 21 C LIG 1 3.754 -0.440 -0.327 0.00 0.00 +0.005 A ATOM 22 C LIG 1 3.939 -0.719 -1.683 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.296 0.298 -2.565 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.455 1.599 -2.095 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.271 1.879 -0.739 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.885 0.030 2.520 0.00 0.00 +0.006 C ATOM 27 C LIG 1 4.368 0.152 2.632 0.00 0.00 +0.024 C ENDBRANCH 19 27 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 28 ATOM 28 N LIG 1 -2.463 -0.171 -0.151 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -1.965 0.494 -0.727 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.566 -0.856 -0.825 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -3.424 -0.639 -2.335 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.896 -0.270 -0.351 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.332 -0.598 1.107 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.781 -0.646 0.585 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -6.193 -1.005 -0.795 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 -0.034 1.932 0.324 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 0.353 1.889 -1.139 0.00 0.00 -0.025 A ATOM 38 C LIG 1 0.513 0.705 -1.872 0.00 0.00 +0.044 A ATOM 39 C LIG 1 0.831 0.748 -3.229 0.00 0.00 +0.135 A ATOM 40 F LIG 1 0.974 -0.408 -3.891 0.00 0.00 -0.205 F ATOM 41 C LIG 1 1.003 1.954 -3.898 0.00 0.00 +0.090 A ATOM 42 C LIG 1 0.833 3.144 -3.180 0.00 0.00 +0.015 A ATOM 43 C LIG 1 0.506 3.109 -1.821 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 1.374 1.939 -5.349 0.00 0.00 +0.420 C ATOM 45 F LIG 1 1.500 3.192 -5.877 0.00 0.00 -0.166 F ATOM 46 F LIG 1 0.451 1.310 -6.127 0.00 0.00 -0.166 F ATOM 47 F LIG 1 2.564 1.323 -5.589 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11