REMARK Name = BDB037608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.696 1.832 -1.280 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.414 0.917 -0.483 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.267 -0.462 -0.548 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -1.813 -0.936 0.674 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -2.351 0.077 1.380 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.527 -1.019 -1.720 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.743 -0.176 -1.933 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.350 1.134 0.522 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.349 1.320 -2.098 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.038 2.062 -2.804 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.429 -2.526 -1.639 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.486 -3.300 -2.169 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.447 -4.695 -2.138 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.350 -5.335 -1.581 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.310 -6.673 -1.551 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.705 -4.604 -1.056 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.668 -3.207 -1.087 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.321 2.153 0.696 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.863 2.816 -0.409 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.841 3.795 -0.226 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.295 4.098 1.057 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.786 3.412 2.158 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.809 2.431 1.981 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.713 -0.218 -0.826 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.403 0.140 0.069 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.068 -0.224 -1.081 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.548 -0.380 -2.196 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.961 -0.011 0.090 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.204 0.600 -0.125 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.088 0.819 0.943 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.704 0.419 2.233 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.474 -0.206 2.447 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.604 -0.426 1.378 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.411 1.507 0.710 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.346 1.200 1.653 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.975 1.193 -0.488 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.295 2.863 0.729 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.227 4.033 -2.356 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.716 3.291 -1.126 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.837 -2.311 1.303 0.00 0.00 +0.197 C BRANCH 40 41 ATOM 41 C LIG 1 -0.723 -2.431 2.361 0.00 0.00 +0.368 C ATOM 42 F LIG 1 0.478 -2.051 1.842 0.00 0.00 -0.207 F ATOM 43 F LIG 1 -0.570 -3.728 2.736 0.00 0.00 -0.207 F ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 N LIG 1 -3.216 -2.478 1.902 0.00 0.00 -0.269 N ATOM 45 H LIG 1 -3.579 -1.564 2.212 0.00 0.00 +0.159 HD BRANCH 44 46 ATOM 46 C LIG 1 -3.636 -3.603 2.483 0.00 0.00 +0.167 C ATOM 47 N LIG 1 -4.002 -4.567 3.003 0.00 0.00 -0.174 NA ENDBRANCH 44 46 ENDBRANCH 40 44 ENDBRANCH 4 40 TORSDOF 10