REMARK Name = BDB042985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.003 0.259 1.516 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.044 1.048 0.709 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.115 -0.202 0.732 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.662 -0.465 -0.554 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.078 -0.179 -0.232 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -2.136 0.385 1.134 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.932 -0.231 1.839 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.435 -0.986 0.960 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.674 0.712 -1.156 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.818 0.358 -1.885 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -4.318 1.190 -2.829 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -3.735 2.396 -3.013 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -2.659 2.707 -2.267 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.079 1.914 -1.353 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -4.440 -0.867 -1.844 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.755 -1.407 -0.621 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.625 -0.822 0.309 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.887 -1.467 1.526 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -5.344 -2.725 1.766 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -5.607 -3.348 2.920 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -4.530 -3.346 0.825 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -4.241 -2.690 -0.373 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.178 0.529 0.146 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -7.449 0.731 -0.399 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -5.474 1.440 0.591 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -8.343 -0.267 -1.035 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.757 -0.928 -2.279 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.902 -1.294 -0.055 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.917 2.123 -0.435 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -7.578 2.813 -1.747 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 3.418 0.566 1.201 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 4.299 0.160 2.424 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.880 0.908 3.698 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.327 -1.344 2.706 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.961 0.048 -0.162 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 5.336 0.576 -0.633 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 O LIG 1 5.424 1.974 -0.339 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 6.331 2.169 -0.039 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 6.552 -0.223 -0.079 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 N LIG 1 7.684 -0.352 -1.029 0.00 0.00 -0.300 NA BRANCH 40 42 ATOM 41 C LIG 1 9.364 0.819 -2.489 0.00 0.00 +0.020 C ATOM 42 C LIG 1 8.269 0.937 -1.431 0.00 0.00 +0.081 C ENDBRANCH 40 42 BRANCH 40 43 ATOM 43 C LIG 1 8.668 -1.346 -0.552 0.00 0.00 +0.081 C ATOM 44 C LIG 1 9.515 -0.939 0.651 0.00 0.00 +0.020 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 15