REMARK Name = BDB010890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 -0.154 1.140 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.242 0.294 1.008 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.279 1.669 0.887 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.632 1.963 0.815 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.135 3.193 0.629 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.193 4.134 0.525 0.00 0.00 +0.220 A ATOM 7 N LIG 1 0.144 3.962 0.607 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 0.631 2.717 0.810 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.393 0.849 0.975 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.670 5.515 0.303 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -0.700 6.463 0.205 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -1.388 7.618 0.008 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -0.900 8.725 -0.133 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -2.712 7.281 -0.000 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -3.483 7.924 -0.126 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -2.892 5.948 0.187 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.075 2.615 0.967 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.928 2.768 -0.137 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.309 2.659 0.017 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.333 2.807 -1.357 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.866 2.421 1.271 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.034 2.297 2.383 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.649 2.397 2.232 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.953 -1.585 1.417 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -3.093 -2.050 0.474 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -3.621 -3.441 0.897 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.299 -4.219 -0.233 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.909 -3.295 -1.276 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.852 -2.403 -1.926 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.675 -2.072 -1.003 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -1.442 -1.710 3.757 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -2.453 -1.637 2.764 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.937 -0.555 0.989 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.147 -1.349 -0.319 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.409 -2.232 -0.214 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.637 -1.556 -0.817 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.452 -1.240 -2.313 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.101 -2.308 -3.194 0.00 0.00 +0.007 C ATOM 39 C LIG 1 1.974 -1.062 -2.699 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.180 -0.436 -1.559 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7