REMARK Name = BDB033349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.685 0.393 0.262 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.798 -0.013 -0.837 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.365 -0.320 -0.377 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.055 0.459 0.903 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.109 1.988 0.718 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.526 1.760 0.616 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.437 0.500 1.303 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.000 0.039 2.036 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.400 -0.307 1.505 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.496 2.766 0.848 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.848 2.455 1.001 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.707 3.527 1.167 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.302 4.809 1.240 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.987 5.001 1.092 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.064 4.047 0.894 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.279 1.157 0.881 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.250 0.744 1.761 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.530 0.426 1.290 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.528 -0.001 2.170 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.213 -0.155 3.514 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.157 -0.570 4.368 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.932 0.121 3.992 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.943 0.569 3.114 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.890 0.665 -0.115 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.531 -0.270 -1.106 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.500 1.713 -0.328 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.950 -1.598 -0.769 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.792 -2.784 -1.242 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.482 -1.736 -1.177 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.931 0.103 -2.487 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.376 -0.307 -2.796 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.984 -0.327 -3.605 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 4.099 0.435 -0.135 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.743 -0.430 0.238 0.00 0.00 +0.093 C ATOM 35 C LIG 1 6.972 0.084 -0.988 0.00 0.00 +0.179 C ATOM 36 O LIG 1 5.889 -0.788 -1.329 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.883 -0.901 -0.301 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.529 -1.443 0.981 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.758 -0.632 1.399 0.00 0.00 +0.024 C BRANCH 34 40 ATOM 40 N LIG 1 8.391 -1.711 -0.033 0.00 0.00 -0.226 NA ATOM 41 H LIG 1 7.809 -2.295 -0.628 0.00 0.00 +0.138 HD BRANCH 40 42 ATOM 42 S LIG 1 9.986 -1.907 -0.521 0.00 0.00 +0.107 S ATOM 43 O LIG 1 10.015 -3.320 -0.827 0.00 0.00 -0.232 OA ATOM 44 N LIG 1 10.758 -1.251 0.623 0.00 0.00 -0.239 NA ATOM 45 H LIG 1 10.534 -1.728 1.497 0.00 0.00 +0.198 HD BRANCH 42 47 ATOM 46 C LIG 1 10.573 0.436 -1.899 0.00 0.00 +0.020 C ATOM 47 C LIG 1 10.290 -1.046 -2.043 0.00 0.00 +0.126 C ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11