REMARK Name = BDB025209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.325 1.275 -1.820 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.378 1.598 -0.832 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.477 2.885 -0.101 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.684 2.893 0.855 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.237 3.259 0.728 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.970 2.879 -0.002 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.005 1.395 -0.217 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.855 0.593 -0.053 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.406 0.964 0.330 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 1.136 -0.129 0.354 0.00 0.00 +0.201 A ATOM 11 N LIG 1 0.374 -1.219 -0.043 0.00 0.00 -0.308 N ATOM 12 C LIG 1 -0.912 -0.772 -0.289 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -2.091 -1.406 -0.691 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.226 -0.602 -0.859 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.207 0.783 -0.638 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.328 0.272 -2.526 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.817 -2.599 -0.234 0.00 0.00 +0.091 C ATOM 18 C LIG 1 1.216 -3.292 1.080 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.366 -4.290 0.919 0.00 0.00 +0.017 C ATOM 20 C LIG 1 2.340 -5.086 -0.394 0.00 0.00 +0.098 C ATOM 21 C LIG 1 2.177 -4.205 -1.641 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.883 -2.736 -1.331 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 1.258 -6.155 -0.372 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.192 -6.051 0.213 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.568 -7.242 -1.114 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 2.438 -7.202 -1.554 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.247 1.985 -2.979 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.273 2.251 -1.968 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.436 -0.262 0.703 0.00 0.00 -0.283 N ATOM 30 H LIG 1 2.852 -1.180 0.806 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 3.350 0.739 1.103 0.00 0.00 +0.069 A ATOM 32 C LIG 1 4.640 0.339 1.490 0.00 0.00 +0.148 A ATOM 33 F LIG 1 4.946 -0.971 1.474 0.00 0.00 -0.203 F ATOM 34 C LIG 1 5.614 1.250 1.890 0.00 0.00 +0.085 A ATOM 35 C LIG 1 5.322 2.611 1.910 0.00 0.00 +0.123 A ATOM 36 C LIG 1 4.051 3.037 1.524 0.00 0.00 +0.047 A ATOM 37 C LIG 1 3.077 2.107 1.123 0.00 0.00 +0.030 A BRANCH 35 38 ATOM 38 O LIG 1 6.351 3.413 2.318 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 6.095 4.811 2.367 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7