REMARK Name = BDB062727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.998 -1.669 1.329 0.00 0.00 -0.291 N ATOM 2 C LIG 1 1.519 -0.432 1.747 0.00 0.00 +0.247 C ATOM 3 O LIG 1 2.218 0.409 2.304 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.074 -0.146 1.500 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.391 1.161 1.704 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.738 1.483 1.499 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.621 0.461 1.126 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.169 -0.854 0.923 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.805 -1.163 1.083 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.254 -2.551 0.868 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.202 -2.484 0.423 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -3.145 -1.855 0.542 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.880 -2.023 -0.667 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -4.708 -3.085 -0.574 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -4.499 -3.567 0.664 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -5.238 -4.726 1.107 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -3.577 -2.862 1.376 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -3.779 -1.162 -1.897 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -2.494 -1.056 -2.334 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -4.508 -1.620 -2.949 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -4.207 0.110 -1.653 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.443 -1.902 1.354 0.00 0.00 +0.163 C BRANCH 22 25 ATOM 23 C LIG 1 5.046 0.186 -1.392 0.00 0.00 -0.044 A ATOM 24 C LIG 1 4.463 -0.171 -0.173 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.124 -1.503 0.061 0.00 0.00 +0.059 A ATOM 26 N LIG 1 4.327 -2.479 -0.862 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 4.892 -2.112 -2.033 0.00 0.00 +0.111 A ATOM 28 C LIG 1 5.261 -0.813 -2.342 0.00 0.00 +0.023 A BRANCH 23 30 ATOM 29 C LIG 1 4.203 2.390 -2.239 0.00 0.00 +0.009 C ATOM 30 C LIG 1 5.393 1.621 -1.684 0.00 0.00 +0.032 C ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -2.239 2.892 1.701 0.00 0.00 +0.158 C BRANCH 31 32 ATOM 32 N LIG 1 -1.604 3.841 0.798 0.00 0.00 -0.330 N ATOM 33 C LIG 1 -1.848 4.005 -0.548 0.00 0.00 +0.107 A ATOM 34 C LIG 1 -2.788 3.169 -1.337 0.00 0.00 +0.086 C ATOM 35 N LIG 1 -1.120 4.994 -1.030 0.00 0.00 -0.241 NA ATOM 36 C LIG 1 -0.393 5.478 0.023 0.00 0.00 +0.130 A ATOM 37 C LIG 1 -0.681 4.783 1.171 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7