REMARK Name = BDB012351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.721 -2.286 -1.164 0.00 0.00 -0.182 N ATOM 2 C LIG 1 -1.365 -2.063 -0.878 0.00 0.00 +0.220 A ATOM 3 C LIG 1 -0.753 -3.300 -0.952 0.00 0.00 +0.088 A ATOM 4 C LIG 1 -1.767 -4.201 -1.291 0.00 0.00 +0.138 A ATOM 5 N LIG 1 -2.949 -3.610 -1.426 0.00 0.00 -0.170 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -4.771 0.828 -0.974 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -3.665 -0.022 -0.881 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -3.824 -1.358 -1.218 0.00 0.00 +0.158 A ATOM 9 N LIG 1 -5.038 -1.839 -1.616 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 -6.082 -0.991 -1.717 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -6.001 0.350 -1.413 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 -3.578 2.876 -0.955 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 -4.577 2.255 -0.639 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 -5.593 2.776 0.077 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 -6.238 2.126 0.416 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -0.883 -0.842 -0.614 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 0.522 -0.749 -0.346 0.00 0.00 +0.270 C BRANCH 17 18 ATOM 18 C LIG 1 0.925 0.686 -0.059 0.00 0.00 +0.031 A ATOM 19 C LIG 1 2.095 0.955 0.682 0.00 0.00 +0.128 A ATOM 20 C LIG 1 2.477 2.280 0.917 0.00 0.00 +0.066 A ATOM 21 C LIG 1 1.705 3.331 0.420 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 2.188 4.956 0.721 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 0.560 3.079 -0.324 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.179 1.762 -0.573 0.00 0.00 +0.012 A BRANCH 19 25 ATOM 25 O LIG 1 2.793 -0.148 1.101 0.00 0.00 -0.491 OA BRANCH 25 26 ATOM 26 C LIG 1 3.893 0.011 1.998 0.00 0.00 +0.232 C BRANCH 26 27 ATOM 27 C LIG 1 5.168 0.171 1.226 0.00 0.00 +0.027 C ATOM 28 C LIG 1 5.875 -1.035 0.660 0.00 0.00 +0.007 C ATOM 29 C LIG 1 6.480 -0.284 1.814 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 9