REMARK Name = BDB010258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.859 -0.503 -1.083 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.472 -0.393 -1.094 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.243 -0.788 -2.212 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.581 -0.590 -2.054 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.729 -0.105 -0.830 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -0.308 -1.302 -3.320 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.639 -1.411 -3.227 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.500 0.028 -0.209 0.00 0.00 -0.312 N ATOM 9 N LIG 1 -2.419 -1.041 -2.184 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.042 0.205 -0.278 0.00 0.00 +0.280 C ATOM 11 N LIG 1 4.058 -0.003 -1.182 0.00 0.00 -0.305 N ATOM 12 H LIG 1 3.786 -0.451 -2.053 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.239 0.594 0.869 0.00 0.00 -0.267 OA BRANCH 11 14 ATOM 14 C LIG 1 5.450 0.049 -0.821 0.00 0.00 +0.140 C BRANCH 14 15 ATOM 15 C LIG 1 5.963 -1.317 -0.446 0.00 0.00 -0.030 A ATOM 16 C LIG 1 5.897 -1.759 0.883 0.00 0.00 +0.005 A ATOM 17 C LIG 1 6.350 -3.033 1.230 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.864 -3.880 0.250 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.923 -3.457 -1.076 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.471 -2.183 -1.425 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.651 -0.091 -0.016 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.315 0.770 0.398 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.721 0.930 0.738 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.111 -0.129 -0.187 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.646 -1.546 0.099 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -6.178 -1.782 0.145 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.087 -1.867 1.679 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -4.576 -2.121 1.538 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.333 -2.000 -4.428 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -1.811 -2.394 -5.458 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.679 -2.073 -4.290 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -3.977 -2.474 -5.131 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.298 0.460 1.166 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.307 1.965 1.325 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.348 2.829 0.434 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.343 4.212 0.643 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.317 4.766 1.749 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.957 3.906 2.650 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.950 2.524 2.440 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 0.304 6.256 1.983 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.789 6.657 2.689 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.286 6.978 0.827 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.385 6.702 2.682 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11