REMARK Name = BDB020007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.580 1.058 0.097 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.891 -0.307 0.095 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.188 -0.733 0.399 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.180 0.214 0.683 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.887 1.587 0.669 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.579 2.000 0.369 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.495 -2.147 0.428 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -1.926 -3.212 1.189 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -2.514 -4.386 0.876 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -3.428 -4.067 -0.056 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -4.247 -5.108 -0.630 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.462 -2.739 -0.354 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -0.836 -3.092 2.221 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -1.154 -2.188 3.189 0.00 0.00 -0.164 F ATOM 15 F LIG 1 0.336 -2.660 1.672 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.553 -4.258 2.861 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.819 0.707 0.179 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.626 -0.107 0.744 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.794 1.538 -0.208 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.959 2.625 -0.748 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.212 1.053 -0.007 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 5.377 -1.342 -3.894 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.000 -1.301 -2.445 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.258 -2.396 -1.618 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.872 -3.479 -2.115 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.883 -2.392 -0.279 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.232 -1.280 0.255 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.955 -0.161 -0.549 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.333 -0.193 -1.905 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.865 1.554 1.264 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.368 1.233 2.659 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.216 2.625 2.112 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.962 2.612 0.964 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.362 3.315 -0.242 0.00 0.00 -0.322 N ATOM 35 C LIG 1 -3.930 4.598 -0.503 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -3.201 5.388 0.196 0.00 0.00 -0.277 NA ATOM 37 H LIG 1 -3.099 6.254 -0.347 0.00 0.00 +0.189 HD ATOM 38 S LIG 1 -4.554 5.127 -2.081 0.00 0.00 -0.059 S ATOM 39 C LIG 1 -5.354 3.586 -2.303 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -5.144 2.778 -1.255 0.00 0.00 +0.095 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8