REMARK Name = BDB043661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.372 -1.763 0.997 0.00 0.00 +0.221 C ATOM 2 N LIG 1 -0.471 -0.988 1.755 0.00 0.00 -0.305 N ATOM 3 H LIG 1 -0.422 -1.033 2.771 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.322 -1.813 -0.229 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.440 -2.497 1.779 0.00 0.00 +0.172 C BRANCH 5 9 ATOM 6 C LIG 1 5.000 0.842 1.304 0.00 0.00 +0.086 A ATOM 7 C LIG 1 4.070 -0.024 1.971 0.00 0.00 +0.183 A ATOM 8 N LIG 1 3.310 -0.876 1.224 0.00 0.00 -0.282 N ATOM 9 C LIG 1 2.508 -1.529 2.132 0.00 0.00 +0.147 A ATOM 10 N LIG 1 2.807 -1.104 3.349 0.00 0.00 -0.133 NA ATOM 11 C LIG 1 3.443 -0.903 -0.152 0.00 0.00 +0.122 A ATOM 12 C LIG 1 4.320 -0.056 -0.733 0.00 0.00 +0.089 A ATOM 13 N LIG 1 3.796 -0.148 3.246 0.00 0.00 -0.128 NA ATOM 14 N LIG 1 5.123 0.816 0.002 0.00 0.00 -0.246 NA BRANCH 12 15 ATOM 15 C LIG 1 4.475 -0.040 -2.206 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.406 -0.211 -3.087 0.00 0.00 +0.120 A ATOM 17 N LIG 1 3.508 -0.189 -4.440 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 4.737 0.030 -4.950 0.00 0.00 +0.111 A ATOM 19 C LIG 1 5.865 0.228 -4.173 0.00 0.00 +0.020 A ATOM 20 C LIG 1 5.727 0.196 -2.786 0.00 0.00 +0.013 A ENDBRANCH 12 15 BRANCH 6 21 ATOM 21 C LIG 1 5.860 1.776 2.121 0.00 0.00 +0.059 C BRANCH 21 23 ATOM 22 C LIG 1 8.015 1.990 3.403 0.00 0.00 +0.004 C ATOM 23 C LIG 1 7.118 1.060 2.603 0.00 0.00 +0.003 C ENDBRANCH 21 23 ENDBRANCH 6 21 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -1.493 -0.120 1.173 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 C LIG 1 -2.805 -0.401 1.908 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -2.816 -0.743 3.097 0.00 0.00 -0.289 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.073 -0.230 1.090 0.00 0.00 +0.381 C ATOM 28 F LIG 1 -3.910 0.733 0.126 0.00 0.00 -0.187 F ATOM 29 F LIG 1 -5.101 0.247 1.871 0.00 0.00 -0.187 F BRANCH 27 30 ATOM 30 C LIG 1 -4.474 -1.566 0.445 0.00 0.00 +0.290 C ATOM 31 N LIG 1 -5.844 -1.776 0.369 0.00 0.00 -0.310 N ATOM 32 H LIG 1 -6.428 -1.197 0.967 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -3.654 -2.362 -0.010 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 C LIG 1 -6.385 -3.029 -0.117 0.00 0.00 +0.107 C BRANCH 34 35 ATOM 35 C LIG 1 -7.867 -2.912 -0.504 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -8.420 -4.291 -0.869 0.00 0.00 +0.009 C BRANCH 35 37 ATOM 37 C LIG 1 -8.133 -1.878 -1.619 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -7.413 -2.138 -2.935 0.00 0.00 +0.004 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 -1.120 1.360 1.363 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 0.160 1.810 0.623 0.00 0.00 -0.009 C ATOM 41 C LIG 1 0.544 3.253 1.020 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.056 4.283 0.008 0.00 0.00 +0.000 C ATOM 43 C LIG 1 0.662 4.045 -1.376 0.00 0.00 +0.000 C ATOM 44 C LIG 1 0.967 2.574 -1.659 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.021 1.648 -0.904 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 2 24 TORSDOF 14