REMARK Name = BDB039487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.454 -0.648 -0.802 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.335 0.384 -0.406 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.607 0.065 0.041 0.00 0.00 -0.017 A ATOM 4 C LIG 1 3.713 0.959 0.487 0.00 0.00 +0.144 C ATOM 5 N LIG 1 4.738 0.013 0.909 0.00 0.00 -0.282 N ATOM 6 C LIG 1 4.397 -1.293 0.593 0.00 0.00 +0.248 C ATOM 7 O LIG 1 5.076 -2.297 0.683 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.018 -1.262 0.091 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.207 -2.307 -0.297 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.919 -1.989 -0.746 0.00 0.00 +0.011 A ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -1.622 3.175 -3.670 0.00 0.00 +0.150 C ATOM 12 N LIG 1 -2.568 2.183 -3.217 0.00 0.00 -0.335 N ATOM 13 C LIG 1 -2.241 1.101 -2.440 0.00 0.00 +0.141 A ATOM 14 C LIG 1 -3.404 0.371 -2.212 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.309 -0.796 -1.424 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -2.013 -1.127 -0.978 0.00 0.00 +0.034 A ATOM 17 C LIG 1 -0.910 -0.319 -1.276 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -4.450 1.055 -2.896 0.00 0.00 +0.029 A ATOM 19 N LIG 1 -1.001 0.822 -1.998 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 -3.908 2.168 -3.502 0.00 0.00 +0.088 A BRANCH 15 21 ATOM 21 C LIG 1 -4.484 -1.684 -1.077 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -5.183 -1.401 0.184 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -4.421 -1.735 1.391 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.050 -1.179 2.672 0.00 0.00 +0.052 C ATOM 25 C LIG 1 -6.546 -1.000 2.505 0.00 0.00 +0.168 C ATOM 26 F LIG 1 -7.065 -0.488 3.655 0.00 0.00 -0.245 F ATOM 27 C LIG 1 -6.866 -0.051 1.356 0.00 0.00 +0.052 C ATOM 28 C LIG 1 -5.807 -0.084 0.251 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 1 17 BRANCH 5 29 ATOM 29 C LIG 1 6.090 0.456 1.231 0.00 0.00 +0.163 C ATOM 30 C LIG 1 6.976 0.502 -0.024 0.00 0.00 +0.240 C ATOM 31 O LIG 1 6.546 0.753 -1.149 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 8.329 0.367 0.187 0.00 0.00 -0.255 N ATOM 33 H LIG 1 8.912 0.433 -0.636 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 8.989 0.266 1.385 0.00 0.00 +0.219 C ATOM 35 O LIG 1 10.216 0.295 1.436 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 8.134 0.214 2.630 0.00 0.00 +0.098 C ATOM 37 C LIG 1 6.761 -0.368 2.331 0.00 0.00 +0.041 C ENDBRANCH 5 29 TORSDOF 4