REMARK Name = BDB053692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.659 -0.173 0.974 0.00 0.00 +0.037 A ATOM 2 N LIG 1 -1.468 -1.153 0.299 0.00 0.00 -0.340 N ATOM 3 C LIG 1 -0.629 -2.196 -0.129 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.718 -1.816 0.284 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.761 -2.612 0.034 0.00 0.00 +0.096 A ATOM 6 N LIG 1 1.558 -3.796 -0.632 0.00 0.00 -0.328 N ATOM 7 H LIG 1 2.347 -4.396 -0.843 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 0.327 -4.237 -1.062 0.00 0.00 +0.251 A ATOM 9 O LIG 1 0.175 -5.296 -1.660 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.835 -3.355 -0.767 0.00 0.00 +0.096 A ATOM 11 C LIG 1 0.648 -0.540 0.959 0.00 0.00 +0.067 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 1.771 0.159 1.609 0.00 0.00 +0.249 C ATOM 13 N LIG 1 2.745 0.719 0.794 0.00 0.00 -0.295 N ATOM 14 C LIG 1 2.583 0.962 -0.647 0.00 0.00 +0.129 C ATOM 15 CA LIG 1 3.925 0.978 -1.440 0.00 0.00 +0.097 C ATOM 16 N LIG 1 5.137 1.172 -0.595 0.00 0.00 -0.308 NA ATOM 17 H LIG 1 5.312 0.268 -0.146 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 4.815 2.106 0.497 0.00 0.00 +0.100 C ATOM 19 C LIG 1 3.784 1.503 1.465 0.00 0.00 +0.123 C ATOM 20 O LIG 1 1.808 0.225 2.838 0.00 0.00 -0.270 OA BRANCH 15 21 ATOM 21 C LIG 1 4.095 -0.298 -2.291 0.00 0.00 +0.176 C BRANCH 21 22 ATOM 22 O LIG 1 4.479 -1.415 -1.489 0.00 0.00 -0.393 OA ATOM 23 H LIG 1 5.452 -1.378 -1.430 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 11 12 BRANCH 2 24 ATOM 24 C LIG 1 -2.941 -1.185 0.276 0.00 0.00 +0.088 C ATOM 25 C LIG 1 -3.494 -1.285 -1.160 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -4.753 -2.149 -1.261 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -5.677 -1.923 -0.072 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.012 -2.272 1.261 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -3.484 -2.279 1.205 0.00 0.00 +0.025 C ENDBRANCH 2 24 BRANCH 1 30 ATOM 30 C LIG 1 -1.194 1.071 1.640 0.00 0.00 +0.089 C BRANCH 30 33 ATOM 31 C LIG 1 -1.742 2.140 -1.156 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -0.874 2.873 -0.175 0.00 0.00 -0.012 A ATOM 33 C LIG 1 -0.614 2.379 1.122 0.00 0.00 -0.036 A ATOM 34 C LIG 1 0.209 3.133 1.984 0.00 0.00 +0.004 A ATOM 35 C LIG 1 0.782 4.337 1.571 0.00 0.00 +0.003 A ATOM 36 C LIG 1 0.542 4.808 0.287 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -0.275 4.078 -0.570 0.00 0.00 +0.127 A ATOM 38 F LIG 1 -0.481 4.553 -1.807 0.00 0.00 -0.205 F ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 6