REMARK Name = BDB052048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.994 1.165 0.114 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -2.025 -0.218 0.184 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -0.722 -0.646 0.259 0.00 0.00 -0.438 OA ATOM 4 C LIG 1 0.024 0.499 0.179 0.00 0.00 +0.207 A ATOM 5 N LIG 1 -0.686 1.605 0.096 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.252 3.916 -0.077 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -5.321 2.805 0.766 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.261 1.896 0.843 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.116 2.082 0.061 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.043 3.206 -0.771 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -4.105 4.116 -0.845 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.331 5.870 -0.891 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.357 4.721 -0.054 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.027 -1.273 0.164 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.869 -2.421 0.954 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -3.828 -3.442 0.946 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.960 -3.332 0.140 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -5.119 -2.197 -0.657 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -4.161 -1.177 -0.649 0.00 0.00 +0.015 A BRANCH 17 20 ATOM 20 O LIG 1 -5.969 -4.249 0.038 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -5.845 -5.431 0.819 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 1.500 0.338 0.225 0.00 0.00 +0.170 C BRANCH 22 23 ATOM 23 S LIG 1 2.173 -0.021 -1.433 0.00 0.00 -0.116 S BRANCH 23 24 ATOM 24 C LIG 1 3.889 -0.226 -1.003 0.00 0.00 +0.009 A ATOM 25 C LIG 1 4.481 -1.485 -1.106 0.00 0.00 +0.021 A ATOM 26 C LIG 1 5.833 -1.673 -0.773 0.00 0.00 -0.008 A ATOM 27 C LIG 1 6.444 -3.043 -0.889 0.00 0.00 +0.047 C ATOM 28 C LIG 1 6.602 -0.577 -0.339 0.00 0.00 +0.124 A ATOM 29 C LIG 1 6.008 0.685 -0.252 0.00 0.00 +0.047 A ATOM 30 C LIG 1 4.660 0.859 -0.585 0.00 0.00 +0.018 A BRANCH 28 31 ATOM 31 O LIG 1 7.908 -0.859 -0.039 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 8.728 0.176 0.479 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 8.447 0.564 1.921 0.00 0.00 +0.343 C ATOM 34 O LIG 1 8.319 1.703 2.342 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 8.373 -0.489 2.760 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.180 -0.094 3.635 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11