REMARK Name = BDB040318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.155 -0.001 1.445 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.239 -0.377 2.247 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.287 -0.964 3.313 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.456 0.072 1.561 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.773 -0.067 1.959 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.773 0.449 1.121 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.406 1.086 -0.089 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.059 1.220 -0.479 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.092 0.697 0.375 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.604 0.682 0.239 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.605 0.014 1.042 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.217 0.191 0.816 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.222 -0.220 1.727 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.643 -0.841 2.903 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.998 -1.049 3.159 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.959 -0.630 2.240 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.732 0.496 -0.051 0.00 0.00 +0.045 C ATOM 18 C LIG 1 6.025 1.163 0.550 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.327 2.532 0.416 0.00 0.00 +0.251 C ATOM 20 F LIG 1 4.653 2.950 1.510 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.126 3.554 0.040 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.462 1.912 -0.700 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 5.002 -0.704 -0.987 0.00 0.00 +0.244 C ATOM 24 F LIG 1 5.557 -1.692 -0.220 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 7.949 -1.673 -1.471 0.00 0.00 +0.151 C ATOM 26 N LIG 1 7.148 -0.870 -2.357 0.00 0.00 -0.318 N ATOM 27 C LIG 1 5.859 -0.433 -2.175 0.00 0.00 +0.168 A ATOM 28 N LIG 1 5.495 0.236 -3.253 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 6.555 0.268 -4.123 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 7.538 -0.404 -3.575 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -2.670 1.895 -1.767 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.727 2.355 -2.488 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.856 2.966 -1.560 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.981 1.061 -2.594 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -6.231 0.310 1.501 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -6.750 -1.047 1.346 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 -6.142 -1.692 1.848 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -6.883 -1.503 -0.034 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 C LIG 1 -7.981 -0.773 -0.745 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -8.913 -1.513 -1.673 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -9.424 -0.987 -0.361 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9