REMARK Name = BDB056312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.455 -0.094 -0.424 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -2.164 1.106 -1.052 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -3.537 0.669 -1.634 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -4.283 1.847 -2.248 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -4.479 2.865 -1.270 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.241 3.390 -0.800 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.418 2.306 -0.114 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.425 1.493 -2.208 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.121 1.878 -2.174 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.876 1.724 -1.191 0.00 0.00 +0.079 A ATOM 11 C LIG 1 2.107 2.359 -1.494 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.372 3.032 -2.694 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.394 3.113 -3.660 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.753 1.022 0.080 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.161 2.544 -3.393 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.392 0.385 0.556 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.554 0.168 1.766 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.128 -2.338 0.414 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.351 -0.980 0.327 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -2.809 -0.603 1.155 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.361 -2.940 -0.331 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.875 -3.007 1.597 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.161 -4.473 1.278 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -4.618 -2.513 3.230 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.108 -2.238 1.896 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.818 -2.471 1.202 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 1.860 1.081 1.072 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 3.160 0.342 0.733 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.212 -1.009 0.267 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.466 -1.552 -0.136 0.00 0.00 -0.017 A ATOM 31 C LIG 1 4.551 -2.858 -0.646 0.00 0.00 +0.008 A ATOM 32 C LIG 1 3.423 -3.665 -0.745 0.00 0.00 +0.001 A ATOM 33 C LIG 1 2.200 -3.179 -0.317 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.635 -0.793 -0.021 0.00 0.00 +0.012 A ATOM 35 C LIG 1 5.600 0.483 0.522 0.00 0.00 +0.047 A ATOM 36 C LIG 1 2.102 -1.879 0.188 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.383 1.023 0.928 0.00 0.00 +0.132 A BRANCH 37 38 ATOM 38 O LIG 1 4.409 2.293 1.447 0.00 0.00 -0.434 OA BRANCH 38 39 ATOM 39 C LIG 1 4.652 2.238 2.851 0.00 0.00 +0.541 C ATOM 40 F LIG 1 5.090 3.464 3.231 0.00 0.00 -0.166 F ATOM 41 F LIG 1 3.467 2.037 3.480 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 7