REMARK Name = BDB037835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.126 -2.478 0.612 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.901 -1.554 0.393 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.783 -0.187 0.509 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.112 0.311 0.569 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.989 -0.703 0.437 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.535 0.499 0.595 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.515 -0.449 1.331 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.226 -1.755 0.023 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.377 -1.979 1.040 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.299 -2.749 1.342 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.527 1.702 0.840 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.725 2.174 0.306 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -4.186 3.509 0.716 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -5.718 3.617 0.606 0.00 0.00 +0.197 C ATOM 15 O LIG 1 -6.281 3.251 -0.663 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -5.457 2.397 -1.461 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -4.584 1.447 -0.636 0.00 0.00 +0.137 C ATOM 18 O LIG 1 -1.823 2.436 1.535 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.529 4.584 -0.064 0.00 0.00 +0.087 C ATOM 20 N LIG 1 -3.017 5.422 -0.685 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.812 -2.720 -0.839 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -2.047 -3.354 -1.828 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -2.652 -4.262 -2.700 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.018 -4.525 -2.602 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.788 -3.872 -1.641 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.191 -2.961 -0.767 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.913 -0.007 1.378 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.184 0.596 2.141 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.769 -0.158 0.308 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.459 -0.697 -0.748 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.132 0.413 0.472 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.795 0.892 -0.666 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.085 1.438 -0.567 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.698 1.501 0.695 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.047 1.007 1.827 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.769 0.459 1.718 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 7.779 1.980 -1.792 0.00 0.00 +0.417 C ATOM 38 F LIG 1 7.403 3.258 -2.073 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.136 2.008 -1.670 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.523 1.256 -2.916 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.995 0.953 -0.776 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.825 2.204 -0.947 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.399 2.190 -1.413 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.454 -4.284 2.204 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.070 -3.922 0.774 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8