REMARK Name = BDB043718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 0.381 1.382 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.156 0.628 0.442 0.00 0.00 +0.245 C ATOM 3 N LIG 1 -1.147 -0.333 0.486 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.904 -1.252 0.847 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.223 1.621 -0.282 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.260 -0.337 -0.474 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.777 -1.038 -1.767 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.793 -1.121 -2.926 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.292 0.251 -3.391 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.365 0.137 -4.479 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.260 -1.134 -5.319 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.818 -1.596 -5.462 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.170 -1.896 -4.107 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.508 -1.013 0.153 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.151 -2.336 0.592 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.112 -2.288 1.570 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.096 -0.213 1.347 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.223 -0.368 2.471 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.442 0.193 2.294 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.485 -0.756 1.732 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -6.278 0.051 2.784 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.649 0.016 4.175 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.527 1.495 2.348 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 2.246 0.606 0.608 0.00 0.00 -0.294 N ATOM 25 H LIG 1 2.544 1.569 0.486 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.789 -0.393 -0.159 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.349 -1.544 -0.143 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.965 0.029 -1.044 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 5.042 -0.985 -0.914 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.723 -1.950 -0.995 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 6.137 -0.773 0.323 0.00 0.00 +0.098 S ATOM 32 O LIG 1 7.054 -1.886 0.281 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 6.579 0.598 0.284 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.120 -0.982 1.635 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 4.755 -2.380 1.990 0.00 0.00 +0.138 C ATOM 36 C LIG 1 3.757 -2.360 3.154 0.00 0.00 +0.177 C ATOM 37 O LIG 1 4.248 -1.724 4.344 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 5.418 -0.929 4.125 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.362 -0.114 2.828 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.459 0.095 -2.493 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.365 0.904 -3.392 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.156 2.281 -3.555 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.005 3.033 -4.368 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.071 2.417 -5.023 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.288 1.049 -4.864 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.442 0.296 -4.049 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.971 1.324 2.575 0.00 0.00 +0.337 C ATOM 48 O LIG 1 1.913 2.000 2.974 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 -0.255 1.271 3.169 0.00 0.00 -0.459 OA BRANCH 49 50 ATOM 50 C LIG 1 -0.396 2.148 4.292 0.00 0.00 +0.259 C BRANCH 50 52 ATOM 51 C LIG 1 -2.631 3.188 4.756 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -1.837 2.112 4.695 0.00 0.00 +0.006 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 21