REMARK Name = BDB045534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.932 -0.614 1.848 0.00 0.00 +0.272 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.284 0.754 1.661 0.00 0.00 +0.303 C BRANCH 2 3 ATOM 3 O LIG 1 -0.967 0.630 0.987 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 -1.702 0.095 -2.554 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.829 0.341 -1.068 0.00 0.00 +0.084 C ATOM 6 N LIG 1 -0.728 0.475 -0.388 0.00 0.00 -0.089 NA BRANCH 5 7 ATOM 7 C LIG 1 -3.208 0.399 -0.522 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -3.631 1.525 0.187 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -4.942 1.591 0.668 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.849 0.539 0.448 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -5.401 -0.585 -0.269 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.091 -0.656 -0.756 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -7.227 0.613 0.953 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.773 -0.389 1.758 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -9.036 -0.383 2.251 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 -9.806 0.677 1.931 0.00 0.00 +0.111 A ATOM 17 C LIG 1 -9.371 1.729 1.143 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -8.067 1.693 0.652 0.00 0.00 +0.011 A ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 2.205 -0.505 2.486 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 3.305 -0.302 1.698 0.00 0.00 +0.121 A ATOM 21 C LIG 1 3.305 -0.062 0.325 0.00 0.00 +0.046 A ATOM 22 C LIG 1 4.511 0.141 -0.357 0.00 0.00 +0.007 A ATOM 23 C LIG 1 5.735 0.107 0.325 0.00 0.00 -0.042 A ATOM 24 C LIG 1 5.729 -0.139 1.702 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.522 -0.337 2.380 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 7.037 0.317 -0.413 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 7.459 -0.867 -1.225 0.00 0.00 +0.058 A ATOM 28 C LIG 1 7.414 -1.037 -2.556 0.00 0.00 +0.204 A ATOM 29 N LIG 1 7.907 -2.226 -2.991 0.00 0.00 -0.287 N ATOM 30 H LIG 1 7.928 -2.478 -3.966 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 8.384 -3.076 -2.029 0.00 0.00 +0.291 A ATOM 32 O LIG 1 8.871 -4.181 -2.195 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 8.182 -2.280 -0.463 0.00 0.00 -0.028 S BRANCH 28 34 ATOM 34 O LIG 1 6.952 -0.193 -3.512 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 6.620 0.616 -3.088 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10