REMARK Name = BDB012256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.907 2.300 -0.262 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -2.068 1.112 -0.515 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -1.044 0.264 -0.883 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -1.231 -0.730 -0.914 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.341 0.712 -0.932 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.149 -0.171 -1.889 0.00 0.00 +0.023 C ATOM 7 C LIG 1 2.621 0.232 -1.925 0.00 0.00 +0.015 C ATOM 8 C LIG 1 3.243 0.225 -0.521 0.00 0.00 +0.077 C ATOM 9 C LIG 1 2.436 1.111 0.437 0.00 0.00 +0.015 C ATOM 10 C LIG 1 0.963 0.710 0.470 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 4.665 0.663 -0.568 0.00 0.00 +0.221 A ATOM 12 O LIG 1 5.589 -0.145 0.039 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 6.753 0.547 -0.186 0.00 0.00 +0.248 A ATOM 14 N LIG 1 6.553 1.661 -0.862 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 5.198 1.737 -1.108 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 7.989 -0.026 0.331 0.00 0.00 +0.039 A ATOM 17 C LIG 1 9.206 0.646 0.122 0.00 0.00 +0.016 A ATOM 18 C LIG 1 10.407 0.120 0.607 0.00 0.00 +0.039 A ATOM 19 C LIG 1 10.395 -1.081 1.303 0.00 0.00 +0.123 A ATOM 20 F LIG 1 11.545 -1.587 1.768 0.00 0.00 -0.205 F ATOM 21 C LIG 1 9.207 -1.766 1.525 0.00 0.00 +0.039 A ATOM 22 C LIG 1 8.006 -1.240 1.040 0.00 0.00 +0.016 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 -3.407 0.414 -0.428 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 -4.549 1.403 -0.230 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 -5.817 0.652 0.078 0.00 0.00 +0.111 A ATOM 26 N LIG 1 -6.115 0.495 1.404 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -5.535 0.905 2.123 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 -7.222 -0.182 1.851 0.00 0.00 +0.259 A ATOM 29 O LIG 1 -7.471 -0.305 3.043 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 -8.084 -0.752 0.802 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -7.697 -0.551 -0.526 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -8.497 -1.081 -1.540 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -9.659 -1.795 -1.230 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -10.031 -1.986 0.101 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -9.243 -1.464 1.125 0.00 0.00 +0.015 A ATOM 36 N LIG 1 -6.535 0.159 -0.878 0.00 0.00 -0.234 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 6