REMARK Name = BDB047492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.212 1.400 1.769 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.680 0.356 -0.898 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -3.465 0.706 -0.064 0.00 0.00 -0.040 A ATOM 4 C LIG 1 -2.323 0.057 -0.557 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -1.064 0.248 0.002 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.940 1.108 1.092 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -2.078 1.772 1.577 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.647 -0.776 -1.755 0.00 0.00 +0.036 C ATOM 9 C LIG 1 -3.338 1.584 0.998 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -4.157 -0.939 -1.586 0.00 0.00 +0.013 C BRANCH 2 11 ATOM 11 C LIG 1 -6.011 0.101 -0.156 0.00 0.00 +0.105 C BRANCH 11 13 ATOM 12 C LIG 1 -6.738 2.586 -0.339 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -6.703 1.313 0.497 0.00 0.00 +0.012 C ENDBRANCH 11 13 BRANCH 11 14 ATOM 14 C LIG 1 -7.022 -0.579 -1.058 0.00 0.00 +0.308 C ATOM 15 O LIG 1 -7.721 -1.532 -0.753 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.149 -0.011 -2.271 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -7.855 -0.534 -2.706 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 2 11 ENDBRANCH 1 6 BRANCH 1 18 ATOM 18 C LIG 1 1.423 0.750 1.373 0.00 0.00 +0.235 C BRANCH 18 19 ATOM 19 C LIG 1 1.550 -0.620 2.037 0.00 0.00 +0.100 C BRANCH 19 20 ATOM 20 C LIG 1 2.717 -1.380 1.526 0.00 0.00 +0.086 A ATOM 21 C LIG 1 2.751 -2.534 0.772 0.00 0.00 +0.126 A ATOM 22 C LIG 1 1.733 -3.436 0.207 0.00 0.00 +0.088 C ATOM 23 O LIG 1 4.060 -2.847 0.542 0.00 0.00 -0.441 OA ATOM 24 C LIG 1 4.760 -1.848 1.164 0.00 0.00 +0.234 A ATOM 25 N LIG 1 4.003 -0.957 1.777 0.00 0.00 -0.215 NA BRANCH 24 26 ATOM 26 C LIG 1 6.244 -1.912 1.080 0.00 0.00 +0.324 C BRANCH 26 27 ATOM 27 O LIG 1 6.662 -1.646 -0.264 0.00 0.00 -0.483 OA BRANCH 27 28 ATOM 28 C LIG 1 6.860 -0.349 -0.645 0.00 0.00 +0.121 A ATOM 29 C LIG 1 6.503 0.791 0.077 0.00 0.00 +0.047 A ATOM 30 C LIG 1 6.760 2.064 -0.446 0.00 0.00 +0.023 A ATOM 31 C LIG 1 7.370 2.197 -1.692 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 7.683 3.763 -2.330 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 7.722 1.067 -2.423 0.00 0.00 +0.023 A ATOM 34 C LIG 1 7.463 -0.202 -1.899 0.00 0.00 +0.047 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 11