REMARK Name = BDB025481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.875 -0.857 1.886 0.00 0.00 +0.126 A ATOM 2 N LIG 1 0.012 -0.590 0.815 0.00 0.00 -0.185 N ATOM 3 C LIG 1 -1.391 -0.434 0.855 0.00 0.00 +0.257 C ATOM 4 O LIG 1 -1.981 -0.596 1.921 0.00 0.00 -0.270 OA ATOM 5 N LIG 1 0.702 -0.509 -0.367 0.00 0.00 -0.166 NA ATOM 6 C LIG 1 1.976 -0.715 -0.028 0.00 0.00 +0.084 A ATOM 7 C LIG 1 3.108 -0.691 -1.013 0.00 0.00 +0.166 C ATOM 8 N LIG 1 4.413 -0.666 -0.287 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 4.499 -1.550 0.910 0.00 0.00 +0.114 C ATOM 10 C LIG 1 3.459 -1.192 1.983 0.00 0.00 +0.057 C ATOM 11 C LIG 1 2.136 -0.951 1.356 0.00 0.00 +0.018 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.037 -0.103 -0.484 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.313 0.724 -0.343 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -4.451 0.420 -1.116 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.623 1.172 -0.938 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -5.647 2.268 -0.075 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -4.502 2.602 0.628 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -4.514 3.662 1.447 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -4.491 -0.695 -1.967 0.00 0.00 -0.344 N ATOM 20 H LIG 1 -5.163 -0.579 -2.722 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 -3.200 -1.192 -2.413 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -3.340 1.849 0.502 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -2.305 -1.429 -1.212 0.00 0.00 +0.036 C ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 N LIG 1 0.463 -0.968 3.169 0.00 0.00 -0.343 N ATOM 25 H LIG 1 -0.543 -1.007 3.374 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 1.035 -1.402 3.887 0.00 0.00 +0.144 HD ENDBRANCH 1 24 BRANCH 8 27 ATOM 27 S LIG 1 5.325 0.754 -0.367 0.00 0.00 +0.094 S ATOM 28 O LIG 1 6.550 0.496 0.367 0.00 0.00 -0.152 OA ATOM 29 O LIG 1 5.386 1.113 -1.772 0.00 0.00 -0.152 OA BRANCH 27 30 ATOM 30 C LIG 1 4.349 2.019 0.542 0.00 0.00 +0.496 C ATOM 31 F LIG 1 3.054 2.078 0.123 0.00 0.00 -0.182 F ATOM 32 F LIG 1 4.861 3.273 0.389 0.00 0.00 -0.182 F ENDBRANCH 27 30 ENDBRANCH 8 27 TORSDOF 4