REMARK Name = BDB040839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.179 -0.126 -3.215 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -2.969 0.339 -2.175 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -3.702 -0.416 -1.114 0.00 0.00 +0.145 C ATOM 4 N LIG 1 -4.341 0.649 -0.349 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -4.003 1.908 -0.813 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -4.335 2.988 -0.366 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -3.145 1.712 -1.984 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.568 2.666 -2.796 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -1.789 2.197 -3.845 0.00 0.00 +0.125 A ATOM 10 F LIG 1 -1.203 3.076 -4.669 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.593 0.825 -4.063 0.00 0.00 +0.053 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -5.139 0.436 0.859 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -5.028 -0.989 1.418 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -3.995 -1.426 1.924 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -6.096 -1.825 1.196 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -5.977 -2.779 1.510 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -7.159 -1.613 0.356 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -7.902 -2.537 0.038 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.311 -0.223 -0.213 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -6.611 0.808 0.658 0.00 0.00 +0.041 C ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 S LIG 1 -1.933 -1.865 -3.485 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 -0.173 -2.019 -3.013 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 0.006 -1.933 -1.497 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 1.480 -2.079 -1.111 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 1.710 -2.111 0.404 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 1.228 -0.879 1.177 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 1.803 0.463 0.713 0.00 0.00 +0.001 C BRANCH 27 28 ATOM 28 C LIG 1 3.333 0.565 0.700 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 3.963 0.374 2.089 0.00 0.00 +0.084 C BRANCH 29 30 ATOM 30 N LIG 1 5.429 0.520 2.164 0.00 0.00 -0.303 NA BRANCH 30 32 ATOM 31 C LIG 1 5.318 2.994 2.601 0.00 0.00 +0.020 C ATOM 32 C LIG 1 5.925 1.854 1.788 0.00 0.00 +0.081 C ENDBRANCH 30 32 BRANCH 30 33 ATOM 33 C LIG 1 6.111 -0.552 1.419 0.00 0.00 +0.081 C ATOM 34 C LIG 1 7.560 -0.747 1.856 0.00 0.00 +0.020 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13