REMARK Name = BDB053696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.452 -3.746 -2.163 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.255 -3.729 -2.781 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 0.610 -2.730 -2.489 0.00 0.00 +0.125 A ATOM 4 C LIG 1 0.281 -1.741 -1.550 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.980 -0.616 -1.029 0.00 0.00 +0.067 A ATOM 6 C LIG 1 0.119 0.054 -0.163 0.00 0.00 +0.037 A ATOM 7 N LIG 1 -1.048 -0.694 -0.073 0.00 0.00 -0.340 N ATOM 8 C LIG 1 -0.969 -1.784 -0.928 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -1.873 -2.809 -1.230 0.00 0.00 +0.093 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.323 -0.196 -1.416 0.00 0.00 +0.249 C ATOM 11 N LIG 1 3.274 -0.071 -0.399 0.00 0.00 -0.295 N ATOM 12 C LIG 1 4.620 0.338 -0.806 0.00 0.00 +0.126 C ATOM 13 C LIG 1 5.450 0.896 0.372 0.00 0.00 +0.068 C ATOM 14 C LIG 1 6.888 1.164 -0.069 0.00 0.00 +0.025 C ATOM 15 N LIG 1 5.466 -0.016 1.536 0.00 0.00 -0.311 NA ATOM 16 H LIG 1 5.913 -0.891 1.259 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 4.083 -0.300 1.951 0.00 0.00 +0.100 C ATOM 18 C LIG 1 3.219 -0.886 0.822 0.00 0.00 +0.123 C ATOM 19 O LIG 1 2.584 0.031 -2.595 0.00 0.00 -0.270 OA ENDBRANCH 5 10 BRANCH 7 20 ATOM 20 C LIG 1 -2.210 -0.356 0.755 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.531 -1.420 1.825 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -4.009 -1.439 2.221 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -4.614 -0.041 2.204 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -4.556 0.600 0.815 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -3.438 0.045 -0.072 0.00 0.00 +0.025 C ENDBRANCH 7 20 BRANCH 1 27 ATOM 26 C LIG 1 -1.883 -5.665 -3.431 0.00 0.00 +0.279 C ATOM 27 O LIG 1 -2.356 -4.755 -2.443 0.00 0.00 -0.480 OA ENDBRANCH 1 27 BRANCH 6 28 ATOM 28 C LIG 1 0.346 1.368 0.549 0.00 0.00 +0.089 C BRANCH 28 29 ATOM 29 C LIG 1 -0.502 2.518 0.028 0.00 0.00 -0.036 A ATOM 30 C LIG 1 -1.139 3.434 0.896 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -1.028 3.337 2.392 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -1.913 4.465 0.342 0.00 0.00 +0.127 A ATOM 33 F LIG 1 -2.551 5.328 1.147 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -2.042 4.628 -1.032 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -1.385 3.756 -1.890 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -0.617 2.716 -1.364 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 5