REMARK Name = BDB013581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.166 -0.234 0.554 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.096 -0.186 -0.056 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.164 -0.996 0.377 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.930 -1.948 1.389 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.002 -2.885 1.872 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.337 -2.004 1.990 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.367 -1.150 1.589 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.237 0.757 0.123 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 3.570 0.038 -0.191 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 4.602 0.946 -0.870 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 7.696 -0.823 -1.510 0.00 0.00 -0.252 N ATOM 12 N LIG 1 7.069 -0.922 -2.693 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 5.904 -0.299 -2.579 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 5.805 0.193 -1.305 0.00 0.00 +0.083 A ATOM 15 C LIG 1 6.946 -0.134 -0.605 0.00 0.00 +0.133 A BRANCH 11 17 ATOM 16 C LIG 1 10.119 -0.521 -1.811 0.00 0.00 +0.029 C ATOM 17 C LIG 1 8.998 -1.419 -1.319 0.00 0.00 +0.142 C ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 2.407 1.869 1.174 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 1.121 2.587 1.521 0.00 0.00 +0.305 C ATOM 20 O LIG 1 0.629 2.596 2.640 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 0.578 3.277 0.495 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 1.065 3.219 -0.348 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.518 -0.826 -0.291 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 N LIG 1 -2.891 0.585 -0.547 0.00 0.00 -0.172 NA ATOM 25 S LIG 1 -3.837 0.901 -1.905 0.00 0.00 +0.061 S ATOM 26 O LIG 1 -3.334 0.080 -2.988 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -3.970 2.332 -2.072 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -5.424 0.257 -1.426 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -6.098 0.761 -0.302 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -7.347 0.202 0.024 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -7.900 -0.826 -0.742 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.218 -1.314 -1.852 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.548 1.868 0.565 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -4.304 1.514 1.394 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -4.512 0.286 2.282 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -5.981 -0.774 -2.197 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -2.983 1.500 0.613 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10