REMARK Name = BDB045179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.213 -0.599 0.450 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.937 -0.559 1.816 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.261 -0.000 2.277 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.198 0.526 1.379 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.914 0.489 0.011 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.280 -0.072 -0.446 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.338 -1.101 -0.139 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.371 -1.654 0.682 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.305 -0.575 1.230 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.786 1.893 -1.010 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.935 1.020 -0.718 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.185 0.003 0.179 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.463 -0.475 -0.011 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.938 0.253 -1.005 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.054 1.186 -1.484 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.250 0.197 -1.645 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.201 -0.732 -1.195 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.465 -0.809 -1.788 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.793 0.044 -2.839 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.861 0.972 -3.299 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.598 1.048 -2.705 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.495 1.120 1.880 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -3.519 0.044 2.306 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -4.790 0.623 2.958 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -5.630 1.084 1.764 0.00 0.00 +0.124 C ATOM 26 N LIG 1 -5.239 0.159 0.710 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -4.126 -0.689 1.095 0.00 0.00 +0.114 C BRANCH 26 28 ATOM 28 C LIG 1 -6.091 -0.165 -0.278 0.00 0.00 +0.291 A ATOM 29 O LIG 1 -5.724 -1.194 -1.105 0.00 0.00 -0.424 OA ATOM 30 C LIG 1 -6.752 -1.288 -1.994 0.00 0.00 +0.157 A ATOM 31 C LIG 1 -7.685 -0.321 -1.661 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -8.849 -0.209 -2.432 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -9.014 -1.090 -3.512 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -8.045 -2.056 -3.814 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.876 -2.179 -3.053 0.00 0.00 +0.048 A ATOM 36 N LIG 1 -7.253 0.383 -0.568 0.00 0.00 -0.195 NA ENDBRANCH 26 28 BRANCH 24 37 ATOM 37 C LIG 1 -4.554 1.720 3.961 0.00 0.00 +0.310 C ATOM 38 O LIG 1 -4.883 2.886 3.820 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.928 1.281 5.078 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 -3.755 0.321 5.099 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10