REMARK Name = BDB045601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.186 0.529 1.170 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.587 -0.535 1.841 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.762 -0.836 1.623 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.531 -0.078 0.733 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -0.925 0.988 0.059 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.422 1.286 0.279 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.488 0.929 1.275 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.364 0.231 2.166 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.954 -1.024 1.521 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.586 -0.290 -1.749 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.760 -0.413 -0.868 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.952 -0.706 0.465 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.298 -0.670 0.755 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.870 -0.359 -0.394 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.986 -0.187 -1.428 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.287 -0.178 -0.700 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.242 -0.344 0.315 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.604 -0.177 0.052 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.030 0.158 -1.231 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.095 0.327 -2.251 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.733 0.160 -1.987 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.995 -0.395 0.505 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 CA LIG 1 -3.939 0.571 1.246 0.00 0.00 +0.186 C BRANCH 23 24 ATOM 24 N LIG 1 -5.158 0.887 0.484 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.565 1.798 0.653 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -5.986 -0.101 0.010 0.00 0.00 +0.238 C ATOM 27 O LIG 1 -5.720 -1.294 0.042 0.00 0.00 -0.271 OA BRANCH 26 28 ATOM 28 C LIG 1 -7.261 0.423 -0.531 0.00 0.00 +0.071 C ATOM 29 C LIG 1 -8.190 -0.435 -0.976 0.00 0.00 +0.051 C BRANCH 29 30 ATOM 30 C LIG 1 -9.421 0.035 -1.506 0.00 0.00 +0.128 A ATOM 31 O LIG 1 -9.761 1.367 -1.612 0.00 0.00 -0.464 OA ATOM 32 C LIG 1 -10.999 1.452 -2.157 0.00 0.00 +0.195 A ATOM 33 C LIG 1 -11.494 0.200 -2.418 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -10.489 -0.705 -2.003 0.00 0.00 +0.049 A ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -4.367 0.118 2.647 0.00 0.00 +0.326 C ATOM 36 O LIG 1 -5.344 0.538 3.256 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 OXT LIG 1 -3.544 -0.757 3.252 0.00 0.00 -0.479 OA ATOM 38 HXT LIG 1 -3.975 -0.923 4.116 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 23 35 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12