REMARK Name = BDB054040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.918 -0.301 -0.383 0.00 0.00 +0.138 A ATOM 2 N LIG 1 0.210 -0.579 -1.064 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 1.352 -0.662 -0.325 0.00 0.00 +0.131 A ATOM 4 C LIG 1 1.365 -0.485 1.050 0.00 0.00 +0.142 A ATOM 5 N LIG 1 0.240 -0.204 1.748 0.00 0.00 -0.258 NA ATOM 6 C LIG 1 -0.888 -0.100 0.999 0.00 0.00 +0.154 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.073 -0.223 -1.166 0.00 0.00 -0.323 N ATOM 8 H LIG 1 -1.704 -0.358 -2.110 0.00 0.00 +0.148 HD BRANCH 7 13 ATOM 9 C LIG 1 -7.289 -3.120 0.246 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -6.135 -2.319 0.795 0.00 0.00 +0.213 C ATOM 11 N LIG 1 -5.274 -1.775 -0.137 0.00 0.00 -0.293 N ATOM 12 C LIG 1 -4.104 -0.980 0.266 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.072 -1.260 -0.871 0.00 0.00 +0.098 C ATOM 14 C LIG 1 -3.969 -1.498 -2.094 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -5.171 -2.222 -1.515 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -5.982 -2.189 2.008 0.00 0.00 -0.276 OA BRANCH 12 17 ATOM 17 C LIG 1 -4.512 0.460 0.570 0.00 0.00 -0.025 A ATOM 18 C LIG 1 -4.872 0.793 1.890 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.265 2.088 2.233 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.311 3.081 1.260 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.968 2.774 -0.053 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.577 1.475 -0.395 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 2.590 -1.017 -1.062 0.00 0.00 +0.215 C ATOM 24 O LIG 1 2.556 -1.911 -1.905 0.00 0.00 -0.285 OA BRANCH 23 25 ATOM 25 C LIG 1 3.835 -0.334 -0.729 0.00 0.00 +0.054 A ATOM 26 C LIG 1 4.085 1.048 -0.444 0.00 0.00 +0.069 A ATOM 27 C LIG 1 5.439 1.163 -0.145 0.00 0.00 +0.147 A ATOM 28 N LIG 1 6.081 2.285 0.219 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 5.259 3.342 0.262 0.00 0.00 +0.225 A ATOM 30 N LIG 1 3.948 3.381 -0.031 0.00 0.00 -0.220 NA ATOM 31 N LIG 1 6.021 -0.071 -0.300 0.00 0.00 -0.329 N ATOM 32 C LIG 1 3.341 2.240 -0.405 0.00 0.00 +0.129 A ATOM 33 C LIG 1 5.061 -0.979 -0.672 0.00 0.00 +0.100 A BRANCH 31 34 ATOM 34 C LIG 1 7.434 -0.398 -0.117 0.00 0.00 +0.083 C ATOM 35 C LIG 1 7.895 -0.190 1.325 0.00 0.00 +0.030 C ATOM 36 C LIG 1 8.333 0.335 -1.113 0.00 0.00 +0.030 C ENDBRANCH 31 34 BRANCH 32 37 ATOM 37 N LIG 1 2.000 2.339 -0.745 0.00 0.00 -0.343 N ATOM 38 H LIG 1 1.737 3.318 -0.803 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 1.713 1.789 -1.546 0.00 0.00 +0.144 HD ENDBRANCH 32 37 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 7