REMARK Name = BDB042113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 -2.192 0.764 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.956 -1.294 0.562 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.306 -1.813 0.322 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.047 -0.991 -0.748 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.126 0.455 -0.475 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.133 0.910 0.512 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -0.793 0.158 0.410 0.00 0.00 +0.123 C ATOM 8 O LIG 1 -0.045 -3.412 0.787 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.817 -0.573 -0.064 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.370 -0.234 1.207 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.978 0.355 2.078 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.982 -0.691 1.303 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.607 -1.200 0.057 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.329 -1.692 -0.142 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.440 -1.653 0.942 0.00 0.00 +0.040 A ATOM 16 C LIG 1 1.826 -1.158 2.201 0.00 0.00 +0.052 A ATOM 17 C LIG 1 3.115 -0.663 2.375 0.00 0.00 +0.137 A ATOM 18 F LIG 1 3.482 -0.180 3.567 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.745 -1.093 -0.900 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 10.376 2.342 -1.102 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.398 1.629 -0.892 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.125 2.102 -1.088 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.052 3.067 -1.377 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.945 1.396 -1.038 0.00 0.00 +0.240 C ATOM 25 O LIG 1 5.890 1.921 -1.392 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.063 -0.086 -0.649 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.291 -0.316 0.230 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.531 0.175 -0.501 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -4.485 1.013 -0.252 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.179 0.463 1.006 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.142 1.205 2.201 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.752 0.729 3.364 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.415 -0.495 3.352 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.474 -1.240 2.177 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.863 -0.765 1.014 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.364 1.044 -1.520 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.748 1.290 -1.433 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.546 1.365 -2.579 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.973 1.222 -3.839 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.602 1.017 -3.954 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.805 0.942 -2.808 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 5 29 TORSDOF 5