REMARK Name = BDB045712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.314 1.196 -0.099 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.387 2.592 -0.009 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.956 3.273 1.216 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -2.224 3.333 2.055 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -3.263 3.710 0.993 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.698 3.159 -0.341 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.101 0.478 0.882 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.348 2.865 1.934 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.281 1.719 2.691 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.417 1.045 2.374 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.378 3.529 1.821 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.465 1.144 3.290 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.009 0.011 2.454 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.674 0.271 1.249 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.170 -0.778 0.469 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.016 -2.110 0.877 0.00 0.00 -0.010 A ATOM 17 C LIG 1 2.344 -2.367 2.080 0.00 0.00 +0.009 A ATOM 18 C LIG 1 1.841 -1.319 2.857 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 3.564 -3.201 0.066 0.00 0.00 +0.042 A ATOM 20 C LIG 1 4.835 -3.377 -0.471 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.011 -2.479 -0.314 0.00 0.00 +0.067 C ATOM 22 N LIG 1 5.001 -4.530 -1.226 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 3.882 -5.214 -1.243 0.00 0.00 +0.156 A ATOM 24 S LIG 1 2.572 -4.540 -0.377 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -3.372 5.129 0.919 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.759 5.443 1.756 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.470 0.612 -1.529 0.00 0.00 +0.190 C BRANCH 27 28 ATOM 28 C LIG 1 -2.829 -0.024 -1.776 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -3.438 -0.878 -0.842 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.684 -1.450 -1.106 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.332 -1.188 -2.311 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.731 -0.362 -3.258 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.486 0.211 -2.995 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 36 ATOM 34 C LIG 1 1.246 -1.641 -2.917 0.00 0.00 +0.109 C ATOM 35 C LIG 1 0.224 -0.538 -2.911 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -0.422 -0.381 -1.712 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -0.198 -0.974 -0.922 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 0.016 0.166 -3.893 0.00 0.00 -0.276 OA ENDBRANCH 27 36 ENDBRANCH 1 27 TORSDOF 8