REMARK Name = BDB038919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.004 2.277 -0.185 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.226 1.155 -0.412 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.789 1.293 -0.217 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.023 -0.005 -0.216 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.653 -1.245 -0.467 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.917 -2.437 -0.445 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.539 -2.442 -0.205 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.920 -1.207 0.024 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.388 -0.831 0.291 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.406 0.546 0.433 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.805 1.043 0.269 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.143 -1.290 -0.695 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.634 -0.015 0.021 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.675 0.036 -1.233 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.578 3.316 0.307 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.604 1.408 0.739 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.857 2.392 -0.421 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.470 3.699 0.069 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.513 4.435 1.021 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -0.745 3.487 1.957 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.422 2.124 2.094 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.257 5.484 1.833 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.458 5.485 2.049 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.438 6.446 2.322 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.498 6.319 2.091 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.134 3.239 -0.338 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.299 2.104 -0.567 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.507 -1.774 0.381 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.108 -1.831 1.790 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.540 -1.556 -0.743 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.430 -2.755 -0.973 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.720 -2.802 -0.431 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.524 -3.921 -0.638 0.00 0.00 +0.127 A ATOM 34 F LIG 1 -6.750 -3.942 -0.096 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.077 -5.009 -1.390 0.00 0.00 -0.015 A ATOM 36 C LIG 1 -5.952 -6.211 -1.573 0.00 0.00 +0.047 C ATOM 37 C LIG 1 -3.784 -4.968 -1.923 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -2.970 -3.849 -1.720 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7