REMARK Name = BDB025047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.625 -1.265 0.073 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.763 -0.160 0.106 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.409 1.157 0.002 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.439 1.651 -1.448 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.777 2.152 0.971 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.299 2.317 0.686 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.607 0.998 0.474 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.194 0.946 0.529 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.313 1.965 0.790 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.892 1.445 0.691 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.817 0.081 0.453 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.517 -0.242 0.291 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.191 -1.419 -0.028 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.591 -1.362 -0.092 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.322 -0.193 0.177 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.806 -1.190 -0.263 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.947 -0.842 0.414 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.875 -1.948 1.484 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.616 -3.230 1.083 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.842 -3.005 0.188 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.531 -2.152 -1.053 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.189 -1.420 -0.985 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.005 -2.410 0.972 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.902 -1.802 2.025 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.202 -2.609 0.373 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.156 -3.098 -0.470 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.976 -3.535 0.561 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.076 -2.427 0.524 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.087 2.097 0.826 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -1.997 3.375 1.550 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.948 2.260 -0.305 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -4.337 2.289 -0.114 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -5.189 2.427 -1.204 0.00 0.00 +0.125 A ATOM 34 F LIG 1 -6.514 2.445 -1.008 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.692 2.542 -2.497 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -3.316 2.518 -2.704 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -2.450 2.376 -1.616 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6