REMARK Name = BDB029044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.673 4.559 -1.234 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.206 3.193 -1.311 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.925 2.219 -0.610 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.931 2.464 0.050 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.363 0.889 -0.742 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.693 -0.390 -0.209 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.780 -1.283 -0.749 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.911 -0.585 -1.553 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.257 0.738 -1.552 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.587 1.693 -2.231 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.093 2.879 -2.077 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.739 -0.793 0.720 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.461 -1.976 0.518 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.492 -2.332 1.400 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.806 -1.523 2.491 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.067 -0.367 2.700 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.351 0.405 3.762 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.040 0.000 1.835 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.207 -3.592 1.161 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.687 -4.665 1.395 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.461 -3.469 0.631 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.027 -4.310 0.600 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.925 -2.572 0.558 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.817 -1.845 3.352 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.803 -1.190 4.076 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.781 -1.159 -2.270 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.593 -0.825 -1.706 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.627 -0.363 -0.404 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.257 -0.272 0.089 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.592 -1.052 -2.394 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.752 0.032 0.367 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.544 0.421 1.691 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.030 0.434 2.409 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 2.639 0.813 2.437 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.904 0.840 1.957 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.123 0.458 0.679 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.058 0.056 -0.131 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.411 0.514 0.204 0.00 0.00 -0.314 N ATOM 39 C LIG 1 5.888 -0.173 -0.994 0.00 0.00 +0.112 C ATOM 40 C LIG 1 7.393 -0.238 -0.802 0.00 0.00 +0.039 C ATOM 41 C LIG 1 7.725 0.882 0.160 0.00 0.00 +0.039 C ATOM 42 C LIG 1 8.986 0.397 0.829 0.00 0.00 +0.165 C ATOM 43 O LIG 1 8.986 -1.038 0.758 0.00 0.00 -0.379 OA ATOM 44 C LIG 1 7.878 -1.463 -0.051 0.00 0.00 +0.165 C ATOM 45 C LIG 1 6.504 0.919 1.084 0.00 0.00 +0.112 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7