REMARK Name = BDB043280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.547 -0.623 1.214 0.00 0.00 -0.296 N ATOM 2 H LIG 1 -0.489 -1.455 0.648 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.678 0.153 1.089 0.00 0.00 +0.218 C ATOM 4 O LIG 1 -1.670 1.359 1.329 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.711 0.032 1.488 0.00 0.00 +0.217 C BRANCH 5 8 ATOM 6 N LIG 1 2.133 1.662 0.297 0.00 0.00 -0.308 N ATOM 7 H LIG 1 1.927 2.271 1.081 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 1.332 0.541 0.165 0.00 0.00 +0.244 C ATOM 9 O LIG 1 1.173 -0.055 -0.901 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 2.746 2.304 -0.877 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 4.122 2.914 -0.493 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.939 3.968 0.468 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 3.796 3.565 1.340 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 5.098 1.884 0.087 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 5.977 -0.325 -0.347 0.00 0.00 -0.315 N ATOM 16 H LIG 1 5.783 -0.477 0.633 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 5.491 0.831 -0.924 0.00 0.00 +0.216 C ATOM 18 O LIG 1 5.421 1.006 -2.136 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 6.293 -1.476 -1.170 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 7.093 -2.565 -0.432 0.00 0.00 +0.003 C ATOM 21 C LIG 1 8.432 -2.015 0.069 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 6.918 -4.438 1.306 0.00 0.00 +0.004 C ATOM 23 C LIG 1 6.263 -3.206 0.697 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 1.749 3.338 -1.445 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 2.205 4.094 -2.708 0.00 0.00 -0.015 C ATOM 26 C LIG 1 1.119 5.087 -3.133 0.00 0.00 +0.007 C ATOM 27 C LIG 1 2.525 3.151 -3.869 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 28 ATOM 28 S LIG 1 1.840 -1.142 2.320 0.00 0.00 -0.133 S ATOM 29 C LIG 1 2.276 -2.249 0.952 0.00 0.00 +0.086 C ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 3 30 ATOM 30 C LIG 1 -2.921 -0.552 0.559 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 C LIG 1 -2.718 -0.819 -0.945 0.00 0.00 +0.048 C BRANCH 31 32 ATOM 32 C LIG 1 -4.010 -1.120 -1.684 0.00 0.00 -0.039 A ATOM 33 C LIG 1 -4.956 -0.107 -2.014 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -6.156 -0.483 -2.671 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -7.114 0.490 -3.002 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.908 1.834 -2.698 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.738 2.222 -2.061 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.388 -1.829 -2.990 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -5.453 -2.809 -2.675 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.775 1.266 -1.727 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -4.273 -2.458 -2.030 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 -3.251 -1.835 1.346 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 -3.735 -1.556 2.758 0.00 0.00 -0.039 A ATOM 44 C LIG 1 -5.074 -1.154 3.039 0.00 0.00 -0.015 A ATOM 45 C LIG 1 -5.438 -0.896 4.385 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -6.749 -0.496 4.697 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -7.711 -0.344 3.700 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -7.373 -0.591 2.377 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.488 -1.036 5.407 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -3.183 -1.427 5.122 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -6.075 -0.992 2.052 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -2.809 -1.685 3.808 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 3 30 TORSDOF 18