REMARK Name = BDB010628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.711 -0.301 -0.064 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.504 0.798 -0.316 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.174 1.005 0.882 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.036 2.011 1.115 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.169 2.821 0.056 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.576 2.705 -1.147 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.871 0.049 1.806 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.741 1.668 -1.372 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -0.992 -0.727 1.222 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.105 3.954 0.234 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.739 4.116 1.408 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.663 3.543 2.231 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.527 5.191 1.276 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.269 5.646 2.129 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.360 5.704 0.012 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.410 4.855 -0.643 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.189 1.566 -2.714 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.633 0.576 -3.604 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -1.104 0.496 -4.894 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -1.637 -0.748 -5.957 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.142 1.408 -5.324 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.290 2.412 -4.461 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.233 2.491 -3.167 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.357 -1.786 1.778 0.00 0.00 -0.285 N ATOM 25 C LIG 1 -1.019 -3.135 1.702 0.00 0.00 +0.187 C ATOM 26 C LIG 1 0.036 -4.209 2.066 0.00 0.00 +0.191 C ATOM 27 O LIG 1 0.695 -3.960 3.325 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 1.282 -2.655 3.372 0.00 0.00 +0.179 C ATOM 29 C LIG 1 0.237 -1.560 3.118 0.00 0.00 +0.137 C BRANCH 25 30 ATOM 30 C LIG 1 -2.271 -3.308 2.606 0.00 0.00 +0.233 C ATOM 31 O LIG 1 -2.467 -4.271 3.346 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 -3.258 -2.364 2.494 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -2.967 -1.400 2.317 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -3.993 -2.456 3.187 0.00 0.00 +0.145 HD ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 35 ATOM 35 C LIG 1 0.293 -0.900 -0.926 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 4.607 -0.200 1.334 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.534 -0.014 -0.188 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.586 1.126 -0.571 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.111 0.808 -0.316 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.749 -0.681 -0.472 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.722 -1.376 -1.430 0.00 0.00 +0.005 C ATOM 42 C LIG 1 4.163 -1.325 -0.913 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 6