REMARK Name = BDB010900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 -2.158 -0.621 0.00 0.00 +0.154 A ATOM 2 N LIG 1 -0.482 -1.212 -0.464 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.379 -1.710 0.464 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -0.752 -2.846 0.957 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -1.229 -3.611 1.948 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.395 -3.177 2.423 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -3.111 -2.109 2.002 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -2.621 -1.358 0.986 0.00 0.00 +0.102 A ATOM 9 N LIG 1 0.400 -3.111 0.288 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.004 -3.946 3.532 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.198 -3.563 4.016 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.765 -2.791 3.706 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.514 -4.419 4.996 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.531 -4.391 5.669 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.498 -5.334 5.117 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.520 -4.985 4.130 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.490 -0.294 0.515 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.060 -0.312 -0.766 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.907 0.719 -1.164 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.595 0.722 -2.736 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.175 1.739 -0.267 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.663 1.788 0.985 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.849 0.766 1.348 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 1.621 -2.107 -1.686 0.00 0.00 +0.194 C ATOM 25 F LIG 1 1.032 -1.678 -2.850 0.00 0.00 -0.229 F ATOM 26 C LIG 1 2.114 -3.526 -2.010 0.00 0.00 +0.061 C BRANCH 24 28 ATOM 27 C LIG 1 3.370 -0.239 -2.041 0.00 0.00 +0.127 A ATOM 28 C LIG 1 2.817 -1.257 -1.236 0.00 0.00 +0.038 A ATOM 29 C LIG 1 3.407 -1.510 0.024 0.00 0.00 +0.011 A ATOM 30 C LIG 1 4.492 -0.764 0.481 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.015 0.246 -0.313 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.459 0.506 -1.567 0.00 0.00 +0.046 A BRANCH 27 34 ATOM 33 C LIG 1 3.408 0.881 -4.154 0.00 0.00 +0.277 C ATOM 34 O LIG 1 2.780 -0.025 -3.256 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 C LIG 1 -0.530 0.087 -1.120 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 0.317 1.176 -0.432 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.285 1.644 0.901 0.00 0.00 +0.005 C ATOM 38 C LIG 1 0.559 2.744 1.544 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.752 3.936 0.599 0.00 0.00 -0.014 C ATOM 40 C LIG 1 1.645 4.995 1.242 0.00 0.00 +0.007 C ATOM 41 C LIG 1 1.335 3.478 -0.743 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.490 2.376 -1.377 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7