REMARK Name = BDB038959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.405 -2.918 -0.822 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.867 -1.728 -0.366 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.413 -1.641 -0.288 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.877 -0.251 -0.060 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.732 0.857 0.139 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -3.205 2.140 0.336 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.826 2.367 0.368 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.984 1.263 0.188 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.390 1.105 0.150 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.655 -0.245 -0.022 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.468 -0.922 -0.150 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.226 0.664 0.080 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.486 -0.018 -0.017 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.627 -0.768 0.424 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -4.743 -3.833 -1.299 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 2.030 -0.865 -0.089 0.00 0.00 +0.055 C ATOM 17 C LIG 1 2.552 -0.810 -1.537 0.00 0.00 +0.012 C ATOM 18 C LIG 1 3.574 -1.905 -1.819 0.00 0.00 +0.015 C ATOM 19 C LIG 1 2.967 -3.304 -1.656 0.00 0.00 +0.098 C ATOM 20 C LIG 1 1.853 -3.364 -0.597 0.00 0.00 +0.015 C ATOM 21 C LIG 1 2.033 -2.299 0.485 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 4.073 -4.283 -1.329 0.00 0.00 +0.308 C ATOM 23 O LIG 1 4.497 -4.569 -0.222 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 4.625 -4.823 -2.433 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 5.316 -5.423 -2.083 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -7.351 -4.179 -1.154 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -6.760 -2.967 -0.686 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.389 2.172 0.274 0.00 0.00 +0.090 C ATOM 29 C LIG 1 1.263 3.202 -0.854 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 1.380 2.779 1.692 0.00 0.00 +0.061 C BRANCH 30 31 ATOM 31 C LIG 1 2.619 3.591 2.008 0.00 0.00 -0.027 A ATOM 32 C LIG 1 2.656 4.994 1.954 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 1.271 5.935 1.530 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 3.838 5.685 2.243 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.994 4.987 2.590 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.972 3.597 2.650 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.796 2.904 2.361 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7