REMARK Name = BDB042931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.516 -1.558 -1.156 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.362 -2.474 -1.151 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.376 -1.869 -0.151 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.948 -1.324 -0.774 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.655 -1.915 0.365 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.549 -2.834 0.640 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.186 -0.861 0.659 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.192 -0.358 -0.371 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.424 -0.679 -2.424 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.186 -1.335 -2.360 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.633 -1.792 -3.505 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.301 -1.527 -4.640 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.470 -0.863 -4.736 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.049 -0.426 -3.600 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.084 -0.254 -1.296 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.267 -0.885 0.664 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.912 -1.162 -0.667 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.443 -2.306 -1.281 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -7.276 -3.167 -0.560 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -7.579 -2.890 0.768 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.373 -3.725 1.450 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.080 -1.758 1.394 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.324 1.541 1.185 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.723 0.288 1.367 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -4.761 0.084 2.106 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.662 2.701 1.818 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -4.708 3.378 0.831 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.631 3.714 2.429 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.802 1.537 0.935 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.454 1.776 0.272 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.969 -2.523 0.108 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.271 -3.221 -1.271 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.328 -4.381 -1.614 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.707 -3.776 -1.332 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.019 -1.404 0.382 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.846 -0.678 1.728 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.034 0.241 2.062 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 5.356 1.227 1.002 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.332 2.279 0.991 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 6.749 1.750 1.160 0.00 0.00 +0.062 C ATOM 41 C LIG 1 7.726 0.665 0.652 0.00 0.00 +0.024 C BRANCH 40 42 ATOM 42 C LIG 1 7.036 3.055 0.379 0.00 0.00 +0.114 C BRANCH 42 43 ATOM 43 C LIG 1 8.404 3.643 0.683 0.00 0.00 +0.214 C ATOM 44 N LIG 1 8.838 4.526 -0.285 0.00 0.00 -0.318 N ATOM 45 H LIG 1 8.186 4.827 -0.998 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 10.067 5.260 -0.124 0.00 0.00 +0.128 C ATOM 47 O LIG 1 9.039 3.398 1.702 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15