REMARK Name = BDB059504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.627 1.388 -1.561 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.079 0.545 -0.852 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.819 -0.458 -0.249 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.413 -0.925 0.550 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.350 0.518 -0.558 0.00 0.00 +0.074 A ATOM 6 S LIG 1 -2.316 1.867 -1.008 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -3.721 1.153 -0.386 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -5.060 1.813 -0.452 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -6.010 1.122 0.538 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -5.912 -0.350 0.460 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -4.596 -0.927 0.764 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -7.003 -1.190 0.680 0.00 0.00 +0.247 C ATOM 13 O LIG 1 -6.902 -2.316 1.161 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -3.504 -0.099 0.152 0.00 0.00 -0.019 A ATOM 15 C LIG 1 -2.123 -0.462 0.046 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 -8.352 -0.728 0.288 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -9.407 -0.894 1.181 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -10.660 -0.478 0.775 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -10.912 0.066 -0.437 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -9.872 0.180 -1.292 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -8.582 -0.204 -0.984 0.00 0.00 +0.033 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 2.274 -0.437 -0.290 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 2.845 0.481 0.797 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 2.570 -0.112 2.083 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 3.351 -0.678 2.259 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 4.367 0.723 0.679 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 5.137 -0.488 1.053 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 5.615 -1.234 -0.133 0.00 0.00 +0.120 C ATOM 29 C LIG 1 6.801 -0.624 -0.849 0.00 0.00 -0.030 A ATOM 30 C LIG 1 7.662 0.273 -0.192 0.00 0.00 -0.042 A ATOM 31 C LIG 1 8.770 0.799 -0.870 0.00 0.00 +0.004 A ATOM 32 C LIG 1 9.036 0.420 -2.185 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.196 -0.483 -2.833 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.361 0.718 1.216 0.00 0.00 +0.051 C ATOM 35 C LIG 1 7.086 -1.005 -2.168 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.304 -0.163 1.899 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7