REMARK Name = BDB010822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.298 0.730 1.460 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.069 1.006 1.389 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.720 1.511 2.503 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.024 1.794 2.244 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 2.210 1.512 0.965 0.00 0.00 +0.149 A ATOM 6 N LIG 1 0.144 1.730 3.693 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.159 1.424 3.681 0.00 0.00 +0.203 A ATOM 8 N LIG 1 1.069 0.916 0.437 0.00 0.00 -0.321 N ATOM 9 N LIG 1 -1.888 0.957 2.653 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.865 1.630 4.965 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.184 2.122 6.013 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.212 2.380 6.040 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.046 2.203 7.035 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.792 2.605 8.159 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.271 1.756 6.605 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.107 1.386 5.231 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.065 0.285 0.398 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.573 -0.138 -0.370 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -3.232 -1.704 1.226 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.388 -0.290 0.662 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.195 -0.260 -0.646 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -5.632 -0.855 -0.687 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.363 -1.209 -2.165 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.859 -1.224 -1.821 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 3.489 1.822 0.199 0.00 0.00 +0.145 C ATOM 26 C LIG 1 4.552 2.453 1.114 0.00 0.00 +0.055 C BRANCH 25 27 ATOM 27 C LIG 1 3.265 2.752 -0.996 0.00 0.00 -0.009 A ATOM 28 C LIG 1 2.505 3.930 -0.857 0.00 0.00 +0.007 A ATOM 29 C LIG 1 2.301 4.785 -1.942 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.862 4.485 -3.181 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.632 3.335 -3.335 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.837 2.478 -2.252 0.00 0.00 +0.007 A ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 O LIG 1 4.001 0.554 -0.226 0.00 0.00 -0.376 OA ATOM 34 H LIG 1 4.264 0.082 0.582 0.00 0.00 +0.211 HD ENDBRANCH 25 33 ENDBRANCH 5 25 BRANCH 8 35 ATOM 35 C LIG 1 0.927 0.338 -0.890 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 0.765 -1.198 -0.900 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.065 -1.928 -0.534 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.898 -3.446 -0.599 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.398 -3.902 -1.974 0.00 0.00 -0.014 C ATOM 40 C LIG 1 1.190 -5.415 -2.002 0.00 0.00 +0.007 C ATOM 41 C LIG 1 0.104 -3.172 -2.351 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.274 -1.656 -2.281 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 9