REMARK Name = BDB012231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.042 1.854 -2.966 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 1.837 0.652 -3.086 0.00 0.00 +0.214 C ATOM 3 N LIG 1 0.612 0.060 -2.852 0.00 0.00 -0.312 N ATOM 4 H LIG 1 0.575 -0.950 -2.800 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.508 0.820 -2.306 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -0.292 1.068 -0.801 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -1.613 1.216 -0.055 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -2.455 -0.070 -0.141 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -2.252 -0.826 -1.469 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.837 0.108 -2.606 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -3.894 0.248 0.086 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -4.419 -0.060 1.312 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -5.718 0.363 1.173 0.00 0.00 +0.248 A ATOM 14 N LIG 1 -5.953 0.876 -0.019 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -4.770 0.803 -0.724 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -6.609 0.190 2.313 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.173 -0.386 3.516 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -7.050 -0.540 4.593 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -8.374 -0.119 4.482 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.822 0.455 3.295 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -7.945 0.608 2.218 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 22 ATOM 22 C LIG 1 2.895 -0.339 -3.527 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 4.270 0.315 -3.540 0.00 0.00 +0.079 C BRANCH 23 24 ATOM 24 S LIG 1 5.621 -0.842 -3.986 0.00 0.00 -0.153 S BRANCH 24 25 ATOM 25 C LIG 1 5.526 -2.048 -2.622 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 5.560 -1.359 -1.276 0.00 0.00 +0.120 A ATOM 27 N LIG 1 6.765 -0.826 -0.900 0.00 0.00 -0.310 N ATOM 28 H LIG 1 7.560 -0.857 -1.525 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 6.954 -0.145 0.275 0.00 0.00 +0.259 A ATOM 30 O LIG 1 8.036 0.340 0.581 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 5.768 -0.036 1.141 0.00 0.00 +0.065 A ATOM 32 C LIG 1 4.582 -0.617 0.685 0.00 0.00 +0.078 A ATOM 33 C LIG 1 3.440 -0.518 1.483 0.00 0.00 +0.028 A ATOM 34 C LIG 1 3.488 0.146 2.713 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.681 0.720 3.155 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.829 0.631 2.369 0.00 0.00 +0.015 A ATOM 37 N LIG 1 4.492 -1.288 -0.547 0.00 0.00 -0.233 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 8