REMARK Name = BDB012701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.208 0.050 -1.111 0.00 0.00 -0.250 N ATOM 2 C LIG 1 0.120 -1.309 -0.920 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.209 -1.535 -0.571 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -1.627 -2.855 -0.299 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.692 -3.890 -0.389 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.633 -3.640 -0.739 0.00 0.00 +0.022 A ATOM 7 CL LIG 1 -1.191 -5.506 -0.058 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 -1.831 -0.248 -0.591 0.00 0.00 +0.153 A ATOM 9 C LIG 1 1.068 -2.340 -1.012 0.00 0.00 +0.029 A ATOM 10 N LIG 1 -0.959 0.701 -0.933 0.00 0.00 -0.154 NA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -3.144 -0.087 -0.297 0.00 0.00 -0.296 N ATOM 12 H LIG 1 -3.678 -0.925 -0.059 0.00 0.00 +0.154 HD BRANCH 11 13 ATOM 13 C LIG 1 -3.970 1.059 -0.240 0.00 0.00 +0.065 A ATOM 14 C LIG 1 -5.342 0.972 0.079 0.00 0.00 +0.083 A ATOM 15 C LIG 1 -6.138 2.127 0.123 0.00 0.00 +0.036 A ATOM 16 C LIG 1 -5.554 3.345 -0.152 0.00 0.00 +0.111 A ATOM 17 N LIG 1 -4.255 3.483 -0.461 0.00 0.00 -0.261 NA ATOM 18 C LIG 1 -3.503 2.350 -0.497 0.00 0.00 +0.134 A BRANCH 14 19 ATOM 19 C LIG 1 -6.055 -0.297 0.389 0.00 0.00 +0.339 C ATOM 20 O LIG 1 -7.240 -0.394 0.655 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.278 -1.399 0.362 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -5.915 -2.113 0.590 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 14 19 ENDBRANCH 11 13 ENDBRANCH 8 11 BRANCH 1 23 ATOM 23 C LIG 1 1.388 0.797 -1.533 0.00 0.00 +0.232 C BRANCH 23 25 ATOM 24 C LIG 1 3.287 0.876 0.344 0.00 0.00 -0.085 C ATOM 25 C LIG 1 2.427 0.853 -0.496 0.00 0.00 -0.077 C BRANCH 24 26 ATOM 26 C LIG 1 4.336 0.884 1.376 0.00 0.00 +0.173 C BRANCH 26 28 ATOM 27 C LIG 1 6.497 0.031 1.994 0.00 0.00 +0.105 C ATOM 28 N LIG 1 5.587 0.292 0.876 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 6.242 1.168 -0.099 0.00 0.00 +0.105 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8