REMARK Name = BDB010217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.761 1.385 0.633 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.549 0.898 1.122 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.338 1.750 1.759 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.447 1.091 2.193 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.296 -0.156 1.815 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.121 3.059 1.949 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.059 3.449 1.468 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.070 -0.335 1.197 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.993 2.697 0.836 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.413 4.878 1.625 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.593 5.313 1.152 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.297 4.765 0.688 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.663 6.622 1.419 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.594 7.360 1.137 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.511 6.997 2.063 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.711 5.813 2.179 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.135 -1.181 2.086 0.00 0.00 -0.298 N ATOM 18 C LIG 1 2.834 -1.974 1.063 0.00 0.00 +0.079 C ATOM 19 C LIG 1 3.407 -3.081 1.971 0.00 0.00 +0.024 C ATOM 20 C LIG 1 3.882 -2.324 3.208 0.00 0.00 +0.021 C ATOM 21 C LIG 1 2.949 -1.114 3.303 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 3.947 -1.192 0.293 0.00 0.00 +0.010 C ATOM 23 C LIG 1 3.406 0.040 -0.469 0.00 0.00 +0.005 C ATOM 24 C LIG 1 4.240 0.461 -1.683 0.00 0.00 +0.000 C ATOM 25 C LIG 1 5.707 0.111 -1.507 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.900 -1.393 -1.339 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.701 -2.100 -0.698 0.00 0.00 +0.005 C ENDBRANCH 18 22 ENDBRANCH 5 17 BRANCH 1 28 ATOM 28 N LIG 1 -2.688 0.593 -0.016 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.280 -0.196 -0.503 0.00 0.00 +0.148 HD BRANCH 28 31 ATOM 30 C LIG 1 -3.484 2.039 -1.867 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -3.867 1.126 -0.705 0.00 0.00 +0.072 C BRANCH 31 32 ATOM 32 C LIG 1 -4.865 1.805 0.232 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -6.323 1.946 -0.292 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.791 1.676 1.152 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -5.463 0.924 1.365 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 8 36 ATOM 36 C LIG 1 -0.565 -1.622 0.946 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 -0.484 -2.121 -0.484 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -0.133 -1.321 -1.581 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -0.096 -1.852 -2.874 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.411 -3.197 -3.106 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -0.784 -3.995 -2.018 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -0.820 -3.464 -0.726 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -0.392 -3.763 -4.505 0.00 0.00 +0.417 C ATOM 44 F LIG 1 0.524 -3.159 -5.313 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.592 -3.627 -5.133 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.099 -5.093 -4.539 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 9