REMARK Name = BDB021341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.639 0.364 -0.214 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.065 -0.938 -0.187 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -0.308 -1.010 -0.319 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -0.645 -2.343 -0.329 0.00 0.00 +0.134 A ATOM 5 C LIG 1 0.544 -3.014 -0.157 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -1.120 0.132 -0.448 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.581 1.320 -0.491 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.599 -2.138 -0.062 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 0.791 1.404 -0.367 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.037 0.236 2.426 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.755 0.590 1.150 0.00 0.00 -0.041 A ATOM 12 C LIG 1 3.085 0.642 -0.091 0.00 0.00 -0.010 A ATOM 13 C LIG 1 3.802 0.968 -1.257 0.00 0.00 +0.011 A ATOM 14 C LIG 1 5.171 1.231 -1.203 0.00 0.00 +0.028 A ATOM 15 C LIG 1 5.832 1.152 0.022 0.00 0.00 +0.098 A ATOM 16 C LIG 1 5.135 0.848 1.195 0.00 0.00 +0.031 A BRANCH 15 17 ATOM 17 S LIG 1 7.583 1.494 0.103 0.00 0.00 +0.091 S ATOM 18 O LIG 1 7.888 2.334 -1.047 0.00 0.00 -0.161 OA ATOM 19 O LIG 1 7.837 2.002 1.443 0.00 0.00 -0.161 OA BRANCH 17 20 ATOM 20 C LIG 1 8.299 -0.167 -0.105 0.00 0.00 +0.526 C ATOM 21 F LIG 1 7.936 -0.743 -1.288 0.00 0.00 -0.150 F ATOM 22 F LIG 1 9.662 -0.155 -0.084 0.00 0.00 -0.150 F ATOM 23 F LIG 1 7.905 -1.028 0.878 0.00 0.00 -0.150 F ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 24 ATOM 24 C LIG 1 0.736 -4.430 -0.087 0.00 0.00 +0.121 C ATOM 25 N LIG 1 0.861 -5.584 -0.029 0.00 0.00 -0.189 NA ENDBRANCH 5 24 BRANCH 6 26 ATOM 26 N LIG 1 -2.486 0.006 -0.558 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -2.849 0.891 -0.907 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.257 -0.364 0.625 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 -4.687 -0.589 0.238 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -5.615 0.444 0.148 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.479 1.888 0.459 0.00 0.00 +0.080 C ATOM 32 C LIG 1 -6.782 2.400 -0.155 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -7.726 1.308 -0.234 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -6.932 0.190 -0.215 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -7.387 -1.080 -0.506 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -6.470 -2.129 -0.440 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -5.141 -1.878 -0.077 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -4.288 -2.911 -0.018 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 7