REMARK Name = BDB036585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.773 0.145 -0.295 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.018 -1.000 -1.081 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.710 -2.281 -0.585 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.151 -2.345 0.688 0.00 0.00 +0.170 A ATOM 5 C LIG 1 0.875 -1.250 1.487 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.302 -1.829 2.654 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.288 -3.165 2.578 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.802 -3.484 1.338 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.207 0.025 0.988 0.00 0.00 +0.061 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.036 2.509 -0.059 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.106 1.344 -0.874 0.00 0.00 -0.495 OA ENDBRANCH 1 11 BRANCH 6 12 ATOM 12 N LIG 1 -0.207 -1.247 3.809 0.00 0.00 -0.196 N ATOM 13 H LIG 1 -0.594 -1.923 4.466 0.00 0.00 +0.175 HD BRANCH 12 14 ATOM 14 S LIG 1 -1.057 0.195 3.859 0.00 0.00 +0.081 S ATOM 15 O LIG 1 -1.842 0.173 5.078 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -0.108 1.267 3.644 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.205 0.088 2.514 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -2.276 1.065 1.520 0.00 0.00 +0.151 A ATOM 19 C LIG 1 -3.154 0.908 0.441 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.008 -0.200 0.359 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -3.962 -1.155 1.382 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -3.085 -1.000 2.463 0.00 0.00 +0.151 A BRANCH 20 23 ATOM 23 C LIG 1 -4.930 -0.395 -0.825 0.00 0.00 +0.174 C ATOM 24 O LIG 1 -5.504 0.876 -1.189 0.00 0.00 -0.367 OA ATOM 25 C LIG 1 -6.379 0.722 -2.316 0.00 0.00 +0.188 C ATOM 26 C LIG 1 -5.629 0.121 -3.504 0.00 0.00 +0.188 C ATOM 27 O LIG 1 -5.069 -1.153 -3.151 0.00 0.00 -0.375 OA ATOM 28 C LIG 1 -4.185 -1.004 -2.027 0.00 0.00 +0.196 C ENDBRANCH 20 23 BRANCH 18 29 ATOM 29 O LIG 1 -1.462 2.163 1.497 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -2.122 3.290 2.077 0.00 0.00 +0.277 C ENDBRANCH 18 29 BRANCH 22 31 ATOM 31 O LIG 1 -3.038 -1.977 3.424 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -4.240 -2.007 4.199 0.00 0.00 +0.277 C ENDBRANCH 22 31 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 2 33 ATOM 33 C LIG 1 2.651 -0.886 -2.456 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 4.131 -0.722 -2.409 0.00 0.00 +0.041 A ATOM 35 N LIG 1 4.973 -1.701 -1.953 0.00 0.00 -0.281 N ATOM 36 H LIG 1 4.732 -2.615 -1.585 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 6.273 -1.368 -2.015 0.00 0.00 -0.178 NA ATOM 38 C LIG 1 6.249 -0.122 -2.490 0.00 0.00 +0.066 A ATOM 39 C LIG 1 4.947 0.331 -2.764 0.00 0.00 +0.048 A BRANCH 38 40 ATOM 40 C LIG 1 7.532 0.713 -2.732 0.00 0.00 +0.040 C ATOM 41 C LIG 1 8.555 0.822 -1.630 0.00 0.00 +0.010 C ATOM 42 C LIG 1 7.718 2.014 -1.992 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10