REMARK Name = BDB037789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.347 -2.067 0.310 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.063 -0.888 0.551 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.491 0.357 0.724 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.519 1.160 1.281 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.677 0.483 1.322 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.043 0.608 0.486 0.00 0.00 +0.089 C ATOM 7 C LIG 1 0.767 -0.694 0.742 0.00 0.00 +0.146 C ATOM 8 N LIG 1 -3.435 -0.661 0.625 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.048 -1.953 0.158 0.00 0.00 +0.248 C ATOM 10 O LIG 1 0.724 -2.872 -0.325 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.057 1.175 -0.936 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.669 2.434 -1.109 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.819 2.997 -2.378 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.366 2.303 -3.490 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.511 2.838 -4.709 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.231 1.058 -3.356 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.382 0.493 -2.086 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.517 -1.291 -0.050 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.819 -1.137 0.447 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.897 -1.717 -0.223 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.685 -2.432 -1.401 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.397 -2.558 -1.919 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.313 -1.982 -1.253 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.110 -0.665 0.099 0.00 0.00 -0.295 N ATOM 25 H LIG 1 2.323 -1.463 -0.496 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.090 0.246 0.397 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.970 1.077 1.290 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.345 0.161 -0.395 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.537 0.607 0.192 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.747 0.561 -0.519 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.744 0.055 -1.829 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.555 -0.373 -2.423 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.356 -0.316 -1.712 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.031 1.014 0.131 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.987 1.381 -0.767 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.863 2.086 0.953 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.592 0.038 0.896 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.479 -4.173 1.609 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.895 -3.425 0.346 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.468 2.575 1.813 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -1.663 2.676 3.106 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -1.903 3.463 0.754 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -2.159 3.127 -0.182 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -1.791 4.788 0.905 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -1.702 5.934 1.026 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 BRANCH 7 46 ATOM 46 C LIG 1 0.905 -0.990 2.268 0.00 0.00 +0.192 C BRANCH 46 47 ATOM 47 O LIG 1 1.226 0.155 3.055 0.00 0.00 -0.392 OA ATOM 48 H LIG 1 2.009 0.585 2.641 0.00 0.00 +0.210 HD ENDBRANCH 46 47 ENDBRANCH 7 46 TORSDOF 11