REMARK Name = BDB014677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.998 1.006 2.596 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.851 0.218 0.375 0.00 0.00 +0.060 A ATOM 3 C LIG 1 2.526 0.459 0.800 0.00 0.00 +0.168 A ATOM 4 C LIG 1 2.276 0.891 2.120 0.00 0.00 +0.149 A ATOM 5 C LIG 1 3.325 1.094 3.018 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.633 0.892 2.605 0.00 0.00 +0.005 A ATOM 7 C LIG 1 4.887 0.456 1.305 0.00 0.00 +0.025 A BRANCH 2 12 ATOM 8 C LIG 1 6.846 -3.143 -2.252 0.00 0.00 +0.105 C ATOM 9 N LIG 1 5.989 -2.004 -2.569 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 4.559 -2.304 -2.314 0.00 0.00 +0.103 C ATOM 11 C LIG 1 4.019 -1.772 -0.966 0.00 0.00 +0.120 C ATOM 12 N LIG 1 4.163 -0.296 -0.886 0.00 0.00 -0.326 N ATOM 13 C LIG 1 5.311 0.254 -1.643 0.00 0.00 +0.120 C ATOM 14 C LIG 1 6.427 -0.800 -1.831 0.00 0.00 +0.103 C ENDBRANCH 2 12 BRANCH 3 15 ATOM 15 S LIG 1 1.123 0.322 -0.299 0.00 0.00 +0.066 S ATOM 16 O LIG 1 1.515 0.019 -1.662 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 0.126 -0.509 0.348 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 N LIG 1 0.526 1.938 -0.346 0.00 0.00 -0.183 NA ATOM 19 C LIG 1 1.434 2.904 -1.008 0.00 0.00 +0.131 C ATOM 20 C LIG 1 -0.851 2.040 -0.877 0.00 0.00 +0.131 C ENDBRANCH 15 18 ENDBRANCH 3 15 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 0.632 2.359 2.889 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 -0.891 2.438 2.846 0.00 0.00 +0.251 C ATOM 23 N LIG 1 -1.518 1.382 3.477 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.935 0.567 3.660 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -1.494 3.380 2.337 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.924 1.084 3.256 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 -3.045 -0.136 2.334 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -2.646 -1.306 3.069 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -2.992 -2.054 2.542 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -4.477 -0.335 1.806 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -4.628 -1.619 1.075 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -3.856 -1.672 -0.187 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -4.421 -0.826 -1.307 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -5.791 -0.510 -1.348 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -6.299 0.238 -2.419 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.458 0.651 -3.452 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.102 0.327 -3.421 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.702 -0.921 -0.216 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -3.587 -0.413 -2.355 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.043 -1.907 0.767 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11