REMARK Name = BDB028946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.766 0.329 0.780 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.443 1.515 0.070 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.320 2.061 0.650 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.653 3.174 0.273 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.186 3.765 -0.754 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.321 3.346 -1.437 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -2.818 4.105 -2.563 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -0.947 1.258 1.692 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.032 2.199 -1.062 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -4.050 1.808 -1.625 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -1.821 0.199 1.785 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.783 -1.869 1.324 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -4.760 -0.939 1.549 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -4.663 -0.303 2.728 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -3.818 -0.643 0.552 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.888 -1.302 -0.681 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -4.885 -2.255 -0.918 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.842 -2.515 0.075 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -4.857 -2.961 -2.226 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.331 -2.477 -3.218 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.414 -4.213 -2.267 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.472 -4.762 -1.415 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.215 -4.732 -3.115 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -6.815 -1.540 3.458 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -6.764 -2.225 2.215 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -6.882 -3.390 -0.141 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.042 -3.448 -1.102 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 0.222 1.464 2.534 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 1.563 1.151 1.880 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.520 0.412 0.712 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.608 0.143 0.355 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 2.599 1.504 2.445 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.599 -0.013 -0.105 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.306 -0.780 -1.234 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.689 -1.217 -1.649 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 3.354 -1.190 -2.036 0.00 0.00 +0.134 A ATOM 37 N LIG 1 4.651 -0.896 -1.791 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.950 -0.162 -0.696 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.935 0.304 0.148 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 6.290 0.180 -0.439 0.00 0.00 -0.311 N ATOM 41 C LIG 1 6.763 -0.219 0.906 0.00 0.00 +0.134 C ATOM 42 C LIG 1 8.203 0.276 1.121 0.00 0.00 +0.178 C ATOM 43 O LIG 1 9.089 -0.207 0.100 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 8.641 0.242 -1.190 0.00 0.00 +0.178 C ATOM 45 C LIG 1 7.223 -0.261 -1.500 0.00 0.00 +0.134 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8