REMARK Name = BDB026749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.089 0.439 -0.463 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.270 -0.687 0.428 0.00 0.00 +0.140 C ATOM 3 C LIG 1 1.034 -1.844 -0.303 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.219 -1.335 -0.923 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.975 -0.223 -1.771 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.750 0.709 -1.552 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.520 1.633 -2.336 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.856 -1.254 1.289 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.085 -1.670 0.756 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.079 -2.207 1.579 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.854 -2.337 2.946 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.084 -2.986 3.957 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.641 -1.938 3.497 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.646 -1.407 2.672 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.318 -2.777 -1.275 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.565 -2.335 -2.275 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.175 -3.242 -3.149 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.903 -4.602 -3.042 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.658 -5.713 -4.117 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.022 -5.064 -2.072 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.588 -4.157 -1.201 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.930 1.587 -0.024 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -0.876 1.829 1.452 0.00 0.00 +0.169 A ATOM 24 N LIG 1 -1.916 1.665 2.325 0.00 0.00 -0.241 N ATOM 25 H LIG 1 -2.860 1.336 2.169 0.00 0.00 +0.192 HD ATOM 26 N LIG 1 -1.530 1.984 3.567 0.00 0.00 -0.047 NA ATOM 27 N LIG 1 -0.259 2.335 3.455 0.00 0.00 -0.023 NA ATOM 28 N LIG 1 0.162 2.245 2.152 0.00 0.00 -0.112 NA ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 C LIG 1 -2.345 1.501 -0.632 0.00 0.00 +0.030 C BRANCH 29 31 ATOM 30 C LIG 1 -2.537 3.865 -1.591 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -3.126 2.823 -0.651 0.00 0.00 -0.001 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 3.257 0.633 -1.818 0.00 0.00 +0.076 C BRANCH 32 33 ATOM 33 C LIG 1 3.561 1.310 -0.497 0.00 0.00 -0.044 A ATOM 34 C LIG 1 3.128 2.620 -0.252 0.00 0.00 +0.005 A ATOM 35 C LIG 1 3.355 3.222 0.988 0.00 0.00 +0.014 A ATOM 36 C LIG 1 4.022 2.517 1.988 0.00 0.00 +0.013 A ATOM 37 I LIG 1 4.345 3.404 3.838 0.00 0.00 -0.044 I ATOM 38 C LIG 1 4.469 1.217 1.756 0.00 0.00 +0.014 A ATOM 39 C LIG 1 4.237 0.616 0.516 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8