REMARK Name = BDB043715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.771 -0.280 0.166 0.00 0.00 +0.269 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.599 -0.000 0.749 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.526 -0.965 1.070 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.417 0.642 0.441 0.00 0.00 +0.245 C ATOM 5 O LIG 1 -0.302 1.869 0.417 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.766 0.713 1.293 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.417 1.687 0.284 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.247 1.068 -0.861 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.954 2.170 -1.663 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.921 1.592 -2.701 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.524 0.203 -3.198 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.014 0.020 -3.199 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.409 0.184 -1.801 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.752 -0.333 1.891 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.984 -1.183 2.773 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.877 -0.658 3.593 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.919 0.287 2.690 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.346 1.049 3.765 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.077 1.498 4.227 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.861 -0.752 3.325 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.521 -0.911 1.399 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.598 -1.681 2.344 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.413 -2.716 3.126 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.967 0.555 0.012 0.00 0.00 -0.294 N ATOM 25 H LIG 1 1.807 1.559 -0.002 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.217 0.037 0.228 0.00 0.00 +0.233 C ATOM 27 O LIG 1 3.401 -1.157 0.462 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.371 1.043 0.135 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 5.548 0.509 0.889 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 5.649 -0.491 0.663 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.438 0.601 2.562 0.00 0.00 +0.098 S ATOM 32 O LIG 1 4.111 1.029 2.930 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 6.042 -0.603 3.077 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.500 1.866 2.830 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 7.937 1.641 2.510 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.406 2.614 1.424 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.263 3.995 1.789 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 7.192 4.232 2.715 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.032 3.246 2.549 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.746 1.347 -1.325 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.301 0.183 -2.114 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.677 -0.088 -2.109 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.189 -1.169 -2.827 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.332 -1.990 -3.558 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.964 -1.728 -3.572 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.450 -0.647 -2.855 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 0.558 -1.113 -1.090 0.00 0.00 +0.337 C ATOM 48 O LIG 1 0.815 -0.751 -2.233 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 0.017 -2.324 -0.759 0.00 0.00 -0.460 OA BRANCH 49 50 ATOM 50 C LIG 1 -0.134 -3.267 -1.838 0.00 0.00 +0.170 C ATOM 51 C LIG 1 -1.448 -3.012 -2.565 0.00 0.00 +0.052 C ATOM 52 C LIG 1 -0.122 -4.659 -1.219 0.00 0.00 +0.052 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 20