REMARK Name = BDB048441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 1.544 -0.880 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.215 1.374 -2.213 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.081 0.951 -2.537 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.021 0.689 -1.532 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -1.645 0.871 -0.196 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.353 1.294 0.123 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.810 1.935 -0.419 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.861 2.191 -1.355 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.569 0.906 -1.789 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 2.809 -1.080 0.830 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.066 -0.485 0.345 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.416 0.331 -0.710 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.769 0.585 -0.665 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.188 -0.069 0.403 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.197 -0.745 1.066 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.537 -0.166 0.955 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.815 -0.906 2.115 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.116 -0.981 2.620 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.156 -0.316 1.974 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.898 0.423 0.822 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.597 0.497 0.317 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -3.427 0.242 -1.879 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -3.804 -1.026 -1.227 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 -5.261 -1.239 -1.303 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 -6.032 -0.337 -0.359 0.00 0.00 -0.030 A ATOM 26 C LIG 1 -5.775 -0.385 1.022 0.00 0.00 +0.054 A ATOM 27 C LIG 1 -6.498 0.447 1.849 0.00 0.00 +0.167 A ATOM 28 O LIG 1 -6.373 0.533 3.200 0.00 0.00 -0.453 OA ATOM 29 C LIG 1 -7.357 1.543 3.500 0.00 0.00 +0.466 C ATOM 30 O LIG 1 -8.050 2.036 2.334 0.00 0.00 -0.453 OA ATOM 31 C LIG 1 -7.454 1.304 1.356 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -7.740 1.375 0.010 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -7.022 0.543 -0.855 0.00 0.00 +0.009 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.074 -2.167 -1.828 0.00 0.00 +0.206 C BRANCH 34 35 ATOM 35 C LIG 1 -3.136 -3.417 -0.954 0.00 0.00 +0.319 C ATOM 36 O LIG 1 -3.608 -3.547 0.164 0.00 0.00 -0.250 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.572 -4.482 -1.568 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 -2.658 -5.197 -0.903 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12