REMARK Name = BDB043413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.272 0.897 -0.789 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.373 0.618 0.505 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.579 0.279 -0.565 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.662 -0.666 -0.930 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.139 1.574 1.241 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.573 -0.323 0.717 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.462 1.199 0.418 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.664 0.478 1.256 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.515 0.936 2.146 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.505 1.066 -0.795 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.152 2.100 1.151 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 6.265 3.982 -0.431 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.038 3.054 0.513 0.00 0.00 +0.107 C ATOM 14 C LIG 1 7.606 3.891 1.669 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.197 2.350 -0.200 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.145 -1.451 1.667 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.071 -2.643 1.599 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.257 -2.671 2.345 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.116 -3.769 2.267 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.800 -4.846 1.442 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.625 -4.827 0.692 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.764 -3.730 0.768 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.812 -0.136 -0.417 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.100 0.347 -0.438 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.260 1.351 -0.452 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.542 -1.304 -0.138 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.248 -0.444 0.022 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -3.355 -0.294 1.558 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.465 -1.121 2.235 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -4.346 -2.625 1.919 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -4.970 -3.532 2.984 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -6.107 -2.845 3.725 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.632 -1.583 4.445 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.455 -0.890 3.752 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.519 0.026 -0.732 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -4.657 1.439 -0.511 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -5.261 1.776 -1.212 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -4.406 -0.295 -2.236 0.00 0.00 +0.109 C BRANCH 38 39 ATOM 39 S LIG 1 -6.042 -0.338 -3.067 0.00 0.00 -0.103 S BRANCH 39 40 ATOM 40 C LIG 1 -6.184 1.341 -3.638 0.00 0.00 +0.097 A ATOM 41 N LIG 1 -5.740 2.321 -2.818 0.00 0.00 -0.249 NA ATOM 42 C LIG 1 -5.878 3.596 -3.254 0.00 0.00 +0.112 A ATOM 43 C LIG 1 -6.445 3.941 -4.469 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -6.909 2.918 -5.287 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -6.780 1.596 -4.868 0.00 0.00 +0.035 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.128 1.409 -2.231 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.472 0.391 -3.268 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.702 0.332 -3.881 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.495 0.937 -3.706 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.678 -0.723 -4.748 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.513 -1.326 -4.742 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.246 -0.645 -3.827 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18