REMARK Name = BDB042079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.709 0.663 -1.797 0.00 0.00 -0.297 NA ATOM 2 C LIG 1 0.092 1.225 -0.570 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -1.260 0.593 -1.025 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.489 -0.826 -0.477 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -2.972 -1.181 -0.578 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -3.807 -0.324 0.293 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.289 1.060 0.365 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.497 1.482 -0.872 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.623 0.667 -2.446 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.600 1.633 -2.439 0.00 0.00 +0.119 C BRANCH 10 17 ATOM 11 N LIG 1 6.993 0.363 0.094 0.00 0.00 -0.282 N ATOM 12 C LIG 1 6.688 1.719 0.193 0.00 0.00 +0.251 C ATOM 13 O LIG 1 7.371 2.597 0.680 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 5.376 1.908 -0.425 0.00 0.00 +0.077 A ATOM 15 C LIG 1 4.980 0.694 -0.979 0.00 0.00 -0.015 A ATOM 16 C LIG 1 3.766 0.585 -1.639 0.00 0.00 +0.011 A ATOM 17 C LIG 1 2.938 1.722 -1.730 0.00 0.00 -0.030 A ATOM 18 C LIG 1 3.362 2.944 -1.159 0.00 0.00 +0.044 A ATOM 19 C LIG 1 4.590 3.035 -0.505 0.00 0.00 +0.136 A ATOM 20 F LIG 1 4.969 4.201 0.030 0.00 0.00 -0.205 F ATOM 21 C LIG 1 6.036 -0.336 -0.761 0.00 0.00 +0.144 C BRANCH 11 28 ATOM 22 O LIG 1 7.608 -3.104 3.232 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 7.938 -2.222 2.445 0.00 0.00 +0.219 C ATOM 24 N LIG 1 8.318 -2.532 1.164 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.309 -3.517 0.934 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.446 -1.671 0.100 0.00 0.00 +0.240 C ATOM 27 O LIG 1 8.510 -2.115 -1.047 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 8.325 -0.169 0.404 0.00 0.00 +0.163 C ATOM 29 C LIG 1 8.746 0.067 1.860 0.00 0.00 +0.041 C ATOM 30 C LIG 1 7.881 -0.757 2.800 0.00 0.00 +0.098 C ENDBRANCH 11 28 ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 C LIG 1 -5.252 -0.375 -0.090 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -5.788 -1.799 -0.298 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -6.413 -2.144 -1.509 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.916 -3.431 -1.710 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.804 -4.390 -0.706 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.191 -4.064 0.502 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.688 -2.778 0.706 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -6.173 0.373 0.887 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -7.277 1.089 0.393 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -8.138 1.763 1.262 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.912 1.726 2.636 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.829 1.013 3.144 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.967 0.338 2.277 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 6 31 TORSDOF 6