REMARK Name = BDB025501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.629 0.472 -0.574 0.00 0.00 +0.257 C ATOM 2 N LIG 1 -0.268 0.174 -0.301 0.00 0.00 -0.185 N ATOM 3 C LIG 1 0.381 -0.973 0.206 0.00 0.00 +0.126 A ATOM 4 C LIG 1 1.672 -0.590 0.490 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.827 -1.315 1.079 0.00 0.00 +0.057 C ATOM 6 C LIG 1 3.907 -0.312 1.524 0.00 0.00 +0.116 C ATOM 7 N LIG 1 4.212 0.649 0.413 0.00 0.00 -0.160 NA ATOM 8 C LIG 1 3.048 1.547 0.089 0.00 0.00 +0.168 C ATOM 9 C LIG 1 1.788 0.731 0.020 0.00 0.00 +0.084 A ATOM 10 N LIG 1 0.648 1.184 -0.492 0.00 0.00 -0.166 NA ATOM 11 O LIG 1 -1.908 1.529 -1.139 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 12 C LIG 1 -7.590 0.825 -0.082 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.357 0.296 -0.765 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -5.114 0.221 -0.096 0.00 0.00 +0.034 A ATOM 15 N LIG 1 -5.030 0.574 1.265 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -5.662 1.339 1.487 0.00 0.00 +0.146 HD ATOM 17 C LIG 1 -3.693 0.787 1.794 0.00 0.00 +0.102 C ATOM 18 C LIG 1 -2.814 -0.405 1.452 0.00 0.00 +0.036 C ATOM 19 C LIG 1 -2.664 -0.523 -0.069 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -4.012 -0.349 -0.766 0.00 0.00 -0.014 A ATOM 21 C LIG 1 -4.137 -0.755 -2.108 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -5.351 -0.630 -2.774 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.456 -0.114 -2.105 0.00 0.00 +0.005 A ENDBRANCH 1 19 BRANCH 3 24 ATOM 24 N LIG 1 -0.167 -2.206 0.380 0.00 0.00 -0.343 N ATOM 25 H LIG 1 0.456 -2.939 0.722 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 -0.714 -2.603 -0.385 0.00 0.00 +0.144 HD ENDBRANCH 3 24 BRANCH 7 27 ATOM 27 S LIG 1 5.663 1.505 0.570 0.00 0.00 +0.099 S ATOM 28 O LIG 1 5.561 2.719 -0.206 0.00 0.00 -0.141 OA ATOM 29 O LIG 1 6.024 1.531 1.968 0.00 0.00 -0.141 OA BRANCH 27 30 ATOM 30 N LIG 1 6.709 0.474 -0.253 0.00 0.00 -0.172 NA ATOM 31 C LIG 1 6.486 0.331 -1.700 0.00 0.00 +0.132 C ATOM 32 C LIG 1 7.144 -0.764 0.400 0.00 0.00 +0.132 C ENDBRANCH 27 30 ENDBRANCH 7 27 TORSDOF 4