REMARK Name = BDB051568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.388 -0.108 0.139 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.524 -0.762 -0.616 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.113 -0.024 0.634 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.375 -1.194 0.539 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.014 -1.186 1.006 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -1.915 -2.014 0.073 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.398 -3.478 0.003 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.035 -3.653 0.504 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.923 -2.481 0.114 0.00 0.00 +0.109 C ATOM 10 O LIG 1 0.668 1.012 1.121 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.273 1.063 0.103 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 2.834 2.056 -1.006 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 2.488 2.403 -3.366 0.00 0.00 +0.101 C ATOM 14 N LIG 1 2.797 1.419 -2.336 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 2.056 0.718 -2.324 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.728 0.567 -0.043 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 5.824 1.657 -0.087 0.00 0.00 -0.009 C ATOM 18 C LIG 1 5.828 2.585 1.139 0.00 0.00 +0.003 C ATOM 19 C LIG 1 6.308 1.885 2.409 0.00 0.00 +0.000 C ATOM 20 C LIG 1 7.686 1.260 2.214 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.729 0.333 1.003 0.00 0.00 +0.000 C ATOM 22 C LIG 1 7.218 1.024 -0.261 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.432 -1.934 0.459 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -4.351 -2.720 -0.494 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -4.132 -2.763 -1.883 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -4.998 -3.465 -2.726 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -4.695 -3.493 -4.421 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -6.104 -4.132 -2.212 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.349 -4.093 -0.843 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.485 -3.393 0.003 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -3.543 -2.553 1.758 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.495 -1.864 2.442 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 -3.983 -0.486 0.599 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 -3.841 0.419 -0.633 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 -4.260 1.859 -0.335 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 N LIG 1 -5.691 1.913 -0.063 0.00 0.00 -0.195 NA ATOM 37 H LIG 1 -6.362 1.786 -0.820 0.00 0.00 +0.148 HD BRANCH 36 38 ATOM 38 S LIG 1 -6.281 2.574 1.348 0.00 0.00 +0.027 S ATOM 39 O LIG 1 -5.511 2.038 2.447 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 -7.718 2.432 1.282 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 -5.887 4.300 1.155 0.00 0.00 +0.214 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13