REMARK Name = BDB039180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.571 1.162 0.061 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.614 0.166 0.143 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.216 0.583 0.112 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.225 -0.541 -0.052 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.632 -1.893 -0.113 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.690 -2.915 -0.289 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.322 -2.639 -0.377 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.924 -1.298 -0.289 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.323 -0.666 -0.326 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.091 0.703 -0.246 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.205 0.929 -0.100 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.100 -2.232 -0.052 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.843 -0.273 -0.139 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.897 -1.158 0.682 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.320 2.337 -0.180 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.028 1.890 -0.270 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -2.038 1.957 -1.418 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -3.258 2.841 -1.094 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.854 4.040 -0.237 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -2.275 3.613 1.113 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.622 2.226 1.101 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -3.959 3.307 -2.360 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.453 3.349 -3.470 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.238 3.692 -2.141 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.532 3.602 -1.216 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.848 1.695 0.190 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.832 0.696 0.278 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.556 -1.459 -0.430 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.912 -1.762 -1.890 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.729 -0.979 0.442 0.00 0.00 +0.061 C BRANCH 30 31 ATOM 31 C LIG 1 -3.838 -2.001 0.607 0.00 0.00 -0.027 A ATOM 32 C LIG 1 -5.051 -1.941 -0.101 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 -5.399 -0.674 -1.223 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -6.031 -2.922 0.085 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.816 -3.971 0.977 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.622 -4.042 1.687 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.640 -3.066 1.505 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7