REMARK Name = BDB005114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.564 -2.033 2.405 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.020 -2.122 0.944 0.00 0.00 +0.099 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.164 -2.342 0.007 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.260 -1.457 -0.016 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.333 -1.653 -0.890 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.314 -2.760 -1.746 0.00 0.00 +0.023 A ATOM 7 C LIG 1 1.234 -3.643 -1.741 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.163 -3.433 -0.875 0.00 0.00 +0.005 A BRANCH 5 9 ATOM 9 N LIG 1 3.456 -0.800 -0.960 0.00 0.00 -0.281 N ATOM 10 H LIG 1 4.161 -1.069 -1.633 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 3.638 0.399 -0.295 0.00 0.00 +0.248 C ATOM 12 O LIG 1 2.827 0.978 0.418 0.00 0.00 -0.270 OA BRANCH 11 13 ATOM 13 C LIG 1 4.958 1.051 -0.527 0.00 0.00 +0.040 A ATOM 14 C LIG 1 6.133 0.301 -0.656 0.00 0.00 +0.055 A ATOM 15 C LIG 1 7.337 0.965 -0.862 0.00 0.00 +0.165 A ATOM 16 F LIG 1 8.469 0.258 -0.991 0.00 0.00 -0.202 F ATOM 17 C LIG 1 7.387 2.354 -0.933 0.00 0.00 +0.152 A ATOM 18 C LIG 1 6.230 3.107 -0.789 0.00 0.00 +0.049 A ATOM 19 C LIG 1 5.012 2.454 -0.579 0.00 0.00 +0.017 A BRANCH 17 20 ATOM 20 O LIG 1 8.569 3.006 -1.136 0.00 0.00 -0.504 OA ATOM 21 H LIG 1 9.268 2.328 -1.192 0.00 0.00 +0.292 HD ENDBRANCH 17 20 ENDBRANCH 11 13 ENDBRANCH 5 9 ENDBRANCH 2 3 BRANCH 2 22 ATOM 22 N LIG 1 -1.698 -0.895 0.517 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -1.139 -0.073 0.726 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.029 -0.697 0.918 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -3.708 0.474 0.517 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -5.038 0.617 0.957 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -5.728 1.790 0.581 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -5.116 2.778 -0.215 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.813 2.619 -0.657 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -5.617 -0.349 1.706 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.892 -1.435 1.996 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -3.116 1.475 -0.295 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -3.630 -1.657 1.636 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -7.141 2.076 0.985 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -7.721 3.094 0.621 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -7.787 1.176 1.779 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -8.748 1.348 2.035 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -7.332 0.312 2.062 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 7