REMARK Name = BDB028901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.885 -4.718 -0.567 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.275 -3.589 0.103 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.946 -2.361 0.044 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.016 -2.198 -0.534 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.247 -1.301 0.741 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.503 0.082 0.952 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.439 0.569 1.695 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.567 -0.466 1.934 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.050 -1.606 1.353 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.415 -2.801 1.390 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.064 -3.738 0.764 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.616 0.918 0.535 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.384 2.149 -0.091 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.456 2.965 -0.483 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.773 2.532 -0.276 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.004 1.308 0.361 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 8.608 0.741 0.663 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.933 0.507 0.765 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.125 4.271 -1.105 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.085 4.454 -1.721 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.030 5.285 -0.931 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.689 6.199 -1.210 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.638 5.275 -0.118 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.854 3.267 -0.699 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.558 3.892 -1.388 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.347 -0.379 2.715 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.879 -0.180 1.846 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.201 -1.282 1.071 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.570 -2.086 1.134 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.517 0.869 1.907 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.284 -1.425 0.165 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.473 -2.651 -0.476 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -1.448 -4.009 -0.202 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.532 -2.774 -1.356 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.405 -1.781 -1.635 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.238 -0.592 -1.017 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -3.178 -0.391 -0.129 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.101 0.446 -1.325 0.00 0.00 -0.309 N ATOM 39 C LIG 1 -6.324 0.156 -2.087 0.00 0.00 +0.075 C ATOM 40 C LIG 1 -7.268 -0.437 -1.017 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -6.834 0.306 0.260 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -6.792 1.598 -2.383 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -6.378 2.352 -1.103 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.721 1.241 -0.256 0.00 0.00 +0.075 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7