REMARK Name = BDB005668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.526 0.343 -0.138 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.857 1.673 0.045 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.737 1.643 1.127 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.259 2.822 1.661 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.847 3.993 1.053 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.007 4.031 -0.008 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.984 0.363 1.540 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -0.505 2.890 -0.547 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.276 -0.404 0.750 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.205 -1.763 0.776 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.360 -2.441 0.136 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.947 -3.599 0.971 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -3.753 -4.365 -0.071 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -2.879 -4.329 -1.326 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -1.968 -4.494 1.514 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -0.811 -3.834 2.043 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -1.941 -3.129 -1.167 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -0.931 -2.309 2.126 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -2.314 5.319 1.531 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -3.218 5.438 2.517 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -3.709 4.742 3.047 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -3.423 6.751 2.699 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -4.190 7.241 3.512 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -2.631 7.444 1.823 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -1.918 6.461 1.069 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 0.332 3.064 -1.719 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -0.120 2.742 -3.006 0.00 0.00 +0.033 A ATOM 28 C LIG 1 0.719 2.929 -4.101 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 0.191 2.518 -5.681 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 1.988 3.440 -3.884 0.00 0.00 +0.130 A ATOM 31 N LIG 1 2.461 3.778 -2.661 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 1.614 3.604 -1.616 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.463 -0.224 -1.039 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.209 -2.586 1.153 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.484 -1.290 0.384 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.782 -0.085 1.035 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.572 0.438 0.254 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.753 -0.708 -0.350 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.605 -1.522 -1.343 0.00 0.00 +0.005 C ATOM 40 C LIG 1 4.112 -1.427 -1.095 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5