REMARK Name = BDB037685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.733 0.397 2.723 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.104 1.009 1.516 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.425 0.317 0.357 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.812 1.310 -0.587 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.738 2.535 -0.044 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.388 -1.178 0.353 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.298 -1.666 1.327 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.268 2.340 1.197 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -0.504 -1.003 2.708 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.344 -1.651 3.746 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.290 -1.715 -1.060 0.00 0.00 -0.038 A ATOM 12 C LIG 1 -2.292 -2.586 -1.525 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -2.250 -3.111 -2.819 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -1.205 -2.778 -3.684 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -1.153 -3.361 -5.065 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.191 -1.936 -3.225 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.230 -1.414 -1.928 0.00 0.00 +0.004 A ENDBRANCH 6 11 BRANCH 4 18 ATOM 18 C LIG 1 -2.244 1.150 -1.983 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -3.531 0.648 -2.206 0.00 0.00 -0.286 N ATOM 20 C LIG 1 -4.580 0.683 -1.198 0.00 0.00 +0.133 C ATOM 21 O LIG 1 -1.487 1.439 -2.910 0.00 0.00 -0.268 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.949 0.539 -3.604 0.00 0.00 +0.226 C BRANCH 22 23 ATOM 23 C LIG 1 -4.570 1.772 -4.122 0.00 0.00 +0.082 C ATOM 24 N LIG 1 -5.093 2.728 -4.523 0.00 0.00 -0.195 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 18 BRANCH 7 25 ATOM 25 N LIG 1 1.081 -1.339 0.936 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.303 -0.364 0.785 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.083 -2.282 0.948 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.889 -3.481 1.106 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.461 -1.771 0.715 0.00 0.00 +0.037 A ATOM 30 C LIG 1 3.868 -0.508 1.168 0.00 0.00 +0.025 A ATOM 31 C LIG 1 5.176 -0.052 0.928 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.073 -0.890 0.249 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.674 -2.155 -0.187 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.373 -2.596 0.051 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 5.614 1.299 1.437 0.00 0.00 +0.417 C ATOM 36 F LIG 1 4.607 2.215 1.424 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.625 1.847 0.710 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.056 1.251 2.722 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 7 25 BRANCH 8 39 ATOM 39 C LIG 1 -0.956 3.519 2.038 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -0.423 4.804 1.432 0.00 0.00 +0.029 C ATOM 41 C LIG 1 0.457 3.977 2.316 0.00 0.00 +0.029 C ENDBRANCH 8 39 BRANCH 1 43 ATOM 42 C LIG 1 0.776 1.253 4.490 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -0.660 1.046 4.030 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9