REMARK Name = BDB019471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.895 2.934 1.392 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.264 1.883 0.759 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.248 1.240 -0.014 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.848 0.097 -0.751 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.508 -0.329 -0.748 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.462 0.325 0.015 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -3.469 1.994 0.133 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.783 1.768 -0.533 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.073 1.433 0.788 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.202 3.028 1.008 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.857 -0.139 0.018 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.925 0.721 -0.217 0.00 0.00 +0.121 A ATOM 13 N LIG 1 4.232 0.360 -0.224 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.549 -0.933 -0.001 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.541 -1.861 0.260 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.199 -1.468 0.265 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 5.888 -1.308 0.011 0.00 0.00 -0.313 N ATOM 18 C LIG 1 6.271 -2.599 -0.586 0.00 0.00 +0.122 C ATOM 19 C LIG 1 7.504 -2.470 -1.512 0.00 0.00 +0.103 C ATOM 20 N LIG 1 8.686 -1.802 -0.929 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 9.616 -2.758 -0.335 0.00 0.00 +0.105 C ATOM 22 C LIG 1 8.293 -0.772 0.061 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.865 -0.216 -0.136 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -2.794 -0.698 -1.554 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -3.828 -1.260 -0.847 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -3.974 -0.978 0.115 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.593 -0.865 -2.749 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.911 -1.950 -1.511 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -5.401 -3.057 -0.627 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -6.413 -2.651 0.401 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -6.754 -1.482 0.553 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -6.930 -3.653 1.182 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -7.613 -3.359 1.869 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -6.569 -4.975 1.092 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -7.232 -5.930 2.034 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -5.653 -5.338 0.182 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -5.046 -4.359 -0.708 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -4.028 -4.917 -1.664 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 -1.099 4.151 2.289 0.00 0.00 +0.061 S ATOM 40 O LIG 1 -2.151 5.002 2.812 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 -0.199 3.439 3.176 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 -0.113 5.176 1.150 0.00 0.00 +0.112 C ATOM 43 C LIG 1 1.379 4.942 1.171 0.00 0.00 +0.034 C ATOM 44 C LIG 1 0.798 6.139 1.880 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 -0.893 5.571 -0.067 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -0.645 7.767 -1.271 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.227 6.517 -1.033 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9