REMARK Name = BDB008040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.351 -0.063 -0.094 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.444 1.330 -0.694 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.153 2.549 0.021 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.395 3.617 -0.838 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.207 4.956 -0.469 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.242 5.207 0.830 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.486 4.170 1.723 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.495 6.836 1.331 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.835 3.085 -2.020 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -1.110 3.619 -2.835 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.286 2.841 1.331 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.849 1.710 -1.978 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.231 0.914 -3.113 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.093 -0.288 -3.268 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.749 1.685 -4.092 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.982 1.031 -4.785 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.180 -2.311 -0.738 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -0.211 -2.441 -1.003 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.538 -0.999 -0.473 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.705 -0.610 -0.456 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -2.773 -3.061 -2.483 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.114 -3.377 -1.133 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.191 -3.599 -0.058 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.306 -4.680 -1.274 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 0.995 -0.655 -0.252 0.00 0.00 -0.284 N ATOM 26 C LIG 1 1.677 -0.676 -1.449 0.00 0.00 +0.329 C ATOM 27 O LIG 1 2.738 -1.256 -1.649 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 1.559 -1.379 0.887 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 2.128 -0.456 1.938 0.00 0.00 -0.030 A ATOM 30 C LIG 1 3.199 0.399 1.629 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.725 1.260 2.594 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.184 1.260 3.875 0.00 0.00 +0.117 A ATOM 33 C LIG 1 2.135 0.412 4.206 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.608 -0.448 3.241 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.661 2.089 4.847 0.00 0.00 -0.507 OA ATOM 36 H LIG 1 4.403 2.598 4.481 0.00 0.00 +0.292 HD ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 9