REMARK Name = BDB025362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 1.492 -0.764 0.00 0.00 +0.257 C ATOM 2 N LIG 1 -0.433 0.819 -0.679 0.00 0.00 -0.185 N ATOM 3 C LIG 1 -0.957 -0.300 -1.360 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -2.117 -0.636 -0.701 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -3.090 -1.743 -0.886 0.00 0.00 +0.057 C ATOM 6 C LIG 1 -4.444 -1.372 -0.249 0.00 0.00 +0.114 C ATOM 7 N LIG 1 -4.242 -0.874 1.156 0.00 0.00 -0.175 NA ATOM 8 C LIG 1 -3.489 0.436 1.195 0.00 0.00 +0.166 C ATOM 9 C LIG 1 -2.306 0.363 0.272 0.00 0.00 +0.084 A ATOM 10 N LIG 1 -1.343 1.282 0.241 0.00 0.00 -0.166 NA ATOM 11 O LIG 1 0.924 2.619 -0.285 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 4.418 0.039 1.381 0.00 0.00 +0.120 A ATOM 13 C LIG 1 3.260 0.052 0.605 0.00 0.00 +0.051 A ATOM 14 C LIG 1 3.212 0.776 -0.606 0.00 0.00 -0.011 A ATOM 15 C LIG 1 1.940 0.741 -1.443 0.00 0.00 +0.113 C ATOM 16 C LIG 1 2.158 1.330 -2.844 0.00 0.00 +0.036 C ATOM 17 C LIG 1 3.049 2.563 -2.780 0.00 0.00 +0.102 C ATOM 18 N LIG 1 4.353 2.195 -2.253 0.00 0.00 -0.344 N ATOM 19 H LIG 1 5.003 2.979 -2.226 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 4.330 1.517 -1.023 0.00 0.00 +0.031 A ATOM 21 C LIG 1 5.501 1.452 -0.262 0.00 0.00 +0.027 A ATOM 22 C LIG 1 5.541 0.731 0.933 0.00 0.00 +0.047 A BRANCH 12 24 ATOM 23 C LIG 1 3.419 -1.182 3.157 0.00 0.00 +0.277 C ATOM 24 O LIG 1 4.585 -0.621 2.567 0.00 0.00 -0.495 OA ENDBRANCH 12 24 ENDBRANCH 1 15 BRANCH 7 25 ATOM 25 S LIG 1 -5.647 -0.818 2.112 0.00 0.00 +0.029 S ATOM 26 O LIG 1 -6.729 -0.351 1.272 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 -5.317 -0.153 3.353 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 -5.905 -2.541 2.482 0.00 0.00 +0.215 C ENDBRANCH 7 25 BRANCH 3 29 ATOM 29 N LIG 1 -0.423 -0.903 -2.453 0.00 0.00 -0.343 N ATOM 30 H LIG 1 -0.973 -1.629 -2.915 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 0.079 -0.362 -3.153 0.00 0.00 +0.144 HD ENDBRANCH 3 29 TORSDOF 4