REMARK Name = BDB039173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.043 3.284 1.656 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.515 2.244 0.923 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.071 2.197 0.790 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.529 0.923 0.187 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.369 -0.130 -0.283 0.00 0.00 -0.036 A ATOM 6 C LIG 1 2.815 -1.337 -0.787 0.00 0.00 -0.036 A ATOM 7 C LIG 1 1.414 -1.463 -0.882 0.00 0.00 +0.032 A ATOM 8 C LIG 1 0.601 -0.408 -0.450 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.768 -0.219 -0.398 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.998 1.015 0.193 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.143 1.625 0.452 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.865 0.060 -0.157 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.136 0.757 0.080 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.277 1.529 -0.085 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.375 4.062 2.325 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.357 1.590 0.493 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.311 2.522 1.719 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.683 3.126 2.011 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.251 3.862 0.792 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -4.271 2.954 -0.443 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.901 2.347 -0.729 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -5.654 4.358 1.075 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -6.423 3.857 1.879 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -6.005 5.411 0.309 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.304 5.723 -0.291 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 6 26 ATOM 26 C LIG 1 3.698 -2.531 -1.164 0.00 0.00 +0.047 C ATOM 27 C LIG 1 3.179 -3.421 -2.299 0.00 0.00 +0.168 C ATOM 28 O LIG 1 2.389 -4.469 -1.701 0.00 0.00 -0.379 OA ATOM 29 C LIG 1 2.682 -4.519 -0.293 0.00 0.00 +0.160 C ATOM 30 C LIG 1 3.805 -3.528 -0.017 0.00 0.00 +0.038 C ENDBRANCH 6 26 BRANCH 1 32 ATOM 31 C LIG 1 6.982 4.432 2.264 0.00 0.00 +0.282 C ATOM 32 O LIG 1 6.396 3.354 1.549 0.00 0.00 -0.454 OA ENDBRANCH 1 32 BRANCH 9 33 ATOM 33 C LIG 1 -1.794 -1.158 -0.867 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -1.669 -1.444 -2.368 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 C LIG 1 -1.834 -2.426 0.008 0.00 0.00 +0.060 C BRANCH 35 36 ATOM 36 C LIG 1 -3.094 -3.239 -0.181 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -4.307 -2.817 0.384 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.475 -3.559 0.192 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.439 -4.730 -0.562 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.236 -5.162 -1.121 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.068 -4.420 -0.934 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 9 33 TORSDOF 8