REMARK Name = BDB025643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.141 -0.105 -0.059 0.00 0.00 +0.056 A ATOM 2 C LIG 1 0.181 -1.514 0.016 0.00 0.00 +0.054 A ATOM 3 C LIG 1 1.399 -2.133 0.300 0.00 0.00 +0.064 A ATOM 4 C LIG 1 2.548 -1.365 0.492 0.00 0.00 +0.133 A ATOM 5 F LIG 1 3.695 -2.020 0.729 0.00 0.00 -0.205 F ATOM 6 C LIG 1 2.536 0.037 0.424 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.299 0.652 0.152 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.012 -2.238 -0.222 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -1.457 -3.038 0.933 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -2.882 -3.630 0.684 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.140 -4.725 1.729 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -3.145 -4.019 -0.717 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -4.217 -4.973 -0.943 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -1.948 -4.204 -1.553 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -1.190 -5.508 -1.262 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -0.991 -2.972 -1.512 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.758 0.838 0.618 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.039 1.992 -0.087 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.154 2.744 0.065 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.066 2.341 0.963 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.888 1.238 1.707 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.754 0.523 1.521 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.227 3.099 1.146 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.522 4.001 0.023 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.786 4.821 0.320 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.902 3.974 0.635 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.604 3.195 1.802 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.377 2.296 1.586 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.437 1.760 -0.581 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -1.127 0.447 -0.339 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.841 -0.280 -0.418 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.663 2.703 -0.668 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -5.476 2.639 -1.495 0.00 0.00 +0.125 A ATOM 34 N LIG 1 -4.480 2.971 -2.339 0.00 0.00 -0.239 NA ATOM 35 C LIG 1 -3.206 2.675 -1.989 0.00 0.00 +0.126 A ATOM 36 C LIG 1 -2.868 2.024 -0.819 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -3.891 1.700 0.073 0.00 0.00 +0.072 A ATOM 38 C LIG 1 -5.220 2.006 -0.291 0.00 0.00 +0.057 A BRANCH 33 41 ATOM 39 C LIG 1 -8.354 2.289 -0.238 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -8.007 2.938 -1.540 0.00 0.00 +0.215 C ATOM 41 N LIG 1 -6.725 3.018 -1.976 0.00 0.00 -0.271 N ATOM 42 H LIG 1 -6.653 3.481 -2.874 0.00 0.00 +0.156 HD ATOM 43 O LIG 1 -8.900 3.414 -2.245 0.00 0.00 -0.276 OA ENDBRANCH 33 41 BRANCH 37 44 ATOM 44 C LIG 1 -3.607 1.060 1.401 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.314 -0.261 1.279 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.573 1.628 2.068 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.670 1.119 2.253 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 7