REMARK Name = BDB021750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.532 -0.487 -0.357 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.699 -1.276 -0.440 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.779 -0.759 0.246 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.775 0.246 0.331 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.732 -2.321 -1.085 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -5.007 -1.401 0.511 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -6.064 -0.597 0.971 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.317 -1.157 1.287 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.500 -2.536 1.130 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.447 -3.328 0.688 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.633 -4.648 0.561 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.207 -2.775 0.383 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.455 -0.291 1.764 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -9.283 0.080 0.751 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.039 0.865 2.353 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.239 -0.913 2.686 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.511 -0.715 -0.501 0.00 0.00 -0.299 NA ATOM 18 C LIG 1 1.980 -0.392 -1.825 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.553 0.125 -1.667 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.372 -0.980 -1.138 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.393 -2.111 -0.432 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.683 -1.663 0.257 0.00 0.00 +0.086 C BRANCH 17 24 ATOM 23 C LIG 1 4.511 -1.807 -1.593 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.964 -1.000 -0.404 0.00 0.00 +0.057 C BRANCH 24 25 ATOM 25 C LIG 1 4.786 0.292 -0.070 0.00 0.00 +0.006 C ATOM 26 C LIG 1 6.250 -0.037 0.327 0.00 0.00 +0.005 C ATOM 27 C LIG 1 7.263 0.325 -0.754 0.00 0.00 +0.000 C ATOM 28 C LIG 1 7.221 1.815 -1.099 0.00 0.00 +0.000 C ATOM 29 C LIG 1 5.833 2.438 -0.937 0.00 0.00 +0.000 C ATOM 30 C LIG 1 4.722 1.404 -1.135 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 1 31 ATOM 31 C LIG 1 -1.253 0.299 0.857 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 -1.983 1.624 0.924 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -2.637 2.000 2.109 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -3.321 3.214 2.189 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.350 4.073 1.091 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.701 3.714 -0.089 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.019 2.498 -0.172 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7