REMARK Name = BDB010645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.413 -0.777 0.810 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.686 0.036 -0.041 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.975 1.343 0.289 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.781 1.228 1.413 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.261 2.269 2.112 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.871 3.449 1.611 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.100 3.672 0.529 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.642 2.612 -0.173 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.030 -0.071 1.727 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.595 -2.085 -0.524 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.245 -2.791 -0.333 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -1.391 -2.131 0.708 0.00 0.00 -0.293 N ATOM 13 C LIG 1 -1.395 -2.859 1.987 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -0.845 -4.276 1.757 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -1.290 -4.905 0.545 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -2.478 -4.302 0.011 0.00 0.00 +0.135 C ATOM 17 C LIG 1 -2.864 -5.118 -1.219 0.00 0.00 +0.040 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -2.357 4.636 2.349 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -3.133 4.465 3.432 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -3.444 3.593 3.829 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -3.425 5.686 3.899 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -4.113 5.934 4.875 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -2.819 6.616 3.091 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -2.122 5.879 2.078 0.00 0.00 -0.051 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 0.146 2.912 -1.355 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -0.330 2.662 -2.649 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.465 2.965 -3.751 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 -0.093 2.639 -5.341 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 1.715 3.521 -3.535 0.00 0.00 +0.130 A ATOM 30 N LIG 1 2.208 3.794 -2.305 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 1.405 3.505 -1.251 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.292 -0.425 -1.012 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.754 -0.246 -0.565 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.696 -0.431 -1.771 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.060 -1.025 -1.413 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.574 -0.592 -0.038 0.00 0.00 -0.014 C ATOM 37 C LIG 1 4.952 0.893 -0.024 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.567 -0.931 1.075 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.140 -1.191 0.579 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5