REMARK Name = BDB011046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.998 2.085 0.314 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.510 0.913 -0.250 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.529 -0.025 -0.185 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.468 0.562 0.646 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.593 -0.032 1.073 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.724 -1.278 0.601 0.00 0.00 +0.202 A ATOM 7 N LIG 1 2.899 -1.929 -0.241 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 1.785 -1.302 -0.681 0.00 0.00 +0.102 A ATOM 9 N LIG 1 2.136 1.843 0.940 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.931 -2.001 1.059 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.791 -1.387 1.889 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.720 -0.454 2.260 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.778 -2.257 2.139 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.746 -2.057 2.853 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.517 -3.418 1.454 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.286 -3.207 0.752 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.997 -2.020 -1.671 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.773 -1.511 -2.958 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.011 -2.237 -3.871 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.294 -1.610 -5.438 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.502 -3.462 -3.480 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.296 -4.001 -2.257 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.465 -3.281 -1.395 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.426 3.597 0.259 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -0.191 4.002 -1.115 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -1.416 4.550 -0.367 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.998 3.741 0.871 0.00 0.00 +0.043 C BRANCH 24 29 ATOM 28 C LIG 1 2.626 4.711 0.207 0.00 0.00 +0.195 C ATOM 29 O LIG 1 1.339 4.600 0.799 0.00 0.00 -0.369 OA ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 -0.827 0.669 -0.769 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 -1.622 -0.422 -0.019 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.848 -0.841 -0.845 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -3.655 -1.930 -0.141 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -4.074 -1.505 1.272 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -4.823 -2.635 1.975 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -2.857 -1.067 2.095 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.061 0.027 1.383 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 6