REMARK Name = BDB038931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.163 -3.089 -1.065 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.656 -1.990 -0.397 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.218 -1.760 -0.484 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.764 -0.412 0.014 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.664 0.514 0.592 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.217 1.767 1.035 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.872 2.137 0.948 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.987 1.207 0.393 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.375 1.218 0.149 0.00 0.00 -0.309 N ATOM 10 C LIG 1 -0.707 0.001 -0.407 0.00 0.00 +0.199 A ATOM 11 N LIG 1 0.349 -0.761 -0.553 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 5.130 0.172 0.679 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.406 -0.039 -0.064 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.359 -1.337 0.701 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.512 -3.783 -1.838 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.987 -0.314 -0.753 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -2.520 -1.462 0.019 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -3.734 -2.066 -0.680 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -3.324 -2.664 -2.034 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.199 -1.857 -2.698 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -2.189 -0.412 -2.216 0.00 0.00 +0.109 C BRANCH 19 22 ATOM 22 C LIG 1 -2.890 -4.106 -1.881 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.783 -4.738 -0.844 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.642 -4.695 -3.068 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.354 -5.601 -2.828 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.033 -4.446 -1.453 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.473 -3.321 -0.774 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.275 2.335 0.443 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -1.867 2.941 -0.835 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.348 1.951 1.482 0.00 0.00 +0.061 C BRANCH 30 31 ATOM 31 C LIG 1 -2.995 3.146 2.153 0.00 0.00 -0.027 A ATOM 32 C LIG 1 -2.382 3.855 3.200 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 -0.834 3.408 3.824 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -3.017 4.959 3.778 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.268 5.369 3.320 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.888 4.676 2.284 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.258 3.574 1.705 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7