REMARK Name = BDB021219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.220 -0.359 0.575 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.570 -1.506 1.121 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -0.764 -1.369 1.458 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -1.165 -2.560 2.015 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.062 -3.379 1.947 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -1.478 -0.174 1.258 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.869 0.879 0.785 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.006 -2.723 1.388 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 0.468 0.759 0.466 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.357 -0.244 -0.554 0.00 0.00 +0.105 A ATOM 11 C LIG 1 4.394 0.271 -1.423 0.00 0.00 +0.029 A ATOM 12 C LIG 1 3.046 0.236 -1.055 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.649 -0.310 0.179 0.00 0.00 -0.013 A ATOM 14 C LIG 1 3.634 -0.842 1.027 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.984 -0.812 0.666 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 7.070 -0.223 -1.013 0.00 0.00 +0.058 S ATOM 17 O LIG 1 7.189 0.273 -2.366 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 7.649 -1.484 -0.607 0.00 0.00 -0.153 OA BRANCH 16 20 ATOM 19 C LIG 1 7.588 2.342 -0.350 0.00 0.00 +0.127 C ATOM 20 N LIG 1 7.696 0.939 0.025 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 8.536 0.624 0.507 0.00 0.00 +0.148 HD ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 22 ATOM 22 C LIG 1 0.037 -4.734 2.396 0.00 0.00 +0.121 C ATOM 23 N LIG 1 0.077 -5.834 2.769 0.00 0.00 -0.189 NA ENDBRANCH 5 22 BRANCH 6 24 ATOM 24 N LIG 1 -2.817 -0.085 1.567 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -3.092 0.895 1.511 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.791 -0.923 0.872 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 C LIG 1 -4.995 -0.121 0.472 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -4.957 0.820 -0.554 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -3.825 1.279 -1.397 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -4.605 2.055 -2.458 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -5.880 2.454 -1.906 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -6.085 1.561 -0.886 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.287 1.412 -0.225 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -7.351 0.469 0.800 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -6.217 -0.283 1.137 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -6.318 -1.178 2.130 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 7