REMARK Name = BDB059751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.603 0.967 -2.663 0.00 0.00 +0.162 C ATOM 2 N LIG 1 -2.024 0.615 -2.579 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -2.724 1.730 -3.201 0.00 0.00 +0.077 C ATOM 4 C LIG 1 -4.226 1.879 -2.953 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -5.002 0.561 -2.998 0.00 0.00 +0.008 C ATOM 6 C LIG 1 -5.001 -0.226 -1.667 0.00 0.00 +0.020 C ATOM 7 C LIG 1 -3.604 -0.806 -1.359 0.00 0.00 +0.162 C ATOM 8 C LIG 1 -1.928 2.977 -2.762 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.485 0.251 -1.307 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -2.011 0.673 -0.253 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -0.553 2.452 -2.327 0.00 0.00 +0.034 C ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 1.681 0.512 -1.877 0.00 0.00 -0.299 N ATOM 13 H LIG 1 1.865 1.505 -1.986 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 0.396 0.027 -1.948 0.00 0.00 +0.234 C ATOM 15 O LIG 1 0.103 -1.109 -1.576 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.763 -0.259 -1.280 0.00 0.00 +0.191 C BRANCH 16 17 ATOM 17 C LIG 1 3.385 -1.180 -2.319 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.274 -0.696 -3.293 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.829 -1.559 -4.240 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.494 -2.911 -4.234 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.596 -3.401 -3.288 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.042 -2.541 -2.338 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 25 ATOM 23 N LIG 1 4.853 0.083 -0.037 0.00 0.00 -0.205 N ATOM 24 H LIG 1 4.971 -0.922 -0.130 0.00 0.00 +0.177 HD ATOM 25 C LIG 1 3.788 0.722 -0.663 0.00 0.00 +0.257 C ATOM 26 O LIG 1 3.636 1.944 -0.741 0.00 0.00 -0.272 OA BRANCH 23 28 ATOM 27 C LIG 1 6.891 0.141 0.910 0.00 0.00 +0.142 C ATOM 28 N LIG 1 5.863 0.822 0.504 0.00 0.00 -0.188 NA BRANCH 27 31 ATOM 29 C LIG 1 10.308 0.646 2.477 0.00 0.00 -0.002 A ATOM 30 C LIG 1 9.190 0.033 1.883 0.00 0.00 +0.129 A ATOM 31 C LIG 1 8.069 0.795 1.518 0.00 0.00 +0.036 A ATOM 32 C LIG 1 8.065 2.179 1.721 0.00 0.00 +0.013 A ATOM 33 C LIG 1 9.175 2.801 2.289 0.00 0.00 +0.001 A ATOM 34 C LIG 1 10.285 2.041 2.663 0.00 0.00 +0.007 A BRANCH 30 35 ATOM 35 O LIG 1 9.161 -1.316 1.647 0.00 0.00 -0.506 OA ATOM 36 H LIG 1 10.069 -1.663 1.672 0.00 0.00 +0.292 HD ENDBRANCH 30 35 BRANCH 29 37 ATOM 37 C LIG 1 11.526 -0.125 2.934 0.00 0.00 +0.065 C BRANCH 37 39 ATOM 38 C LIG 1 12.838 -1.788 1.578 0.00 0.00 +0.004 C ATOM 39 C LIG 1 12.414 -0.536 1.793 0.00 0.00 -0.030 C ENDBRANCH 37 39 ENDBRANCH 29 37 ENDBRANCH 27 31 ENDBRANCH 23 28 ENDBRANCH 16 25 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 7 40 ATOM 40 N LIG 1 -3.554 -1.541 -0.098 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -2.917 -1.171 0.602 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.064 -2.816 0.037 0.00 0.00 +0.231 C ATOM 43 O LIG 1 -4.689 -3.361 -0.869 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -3.738 -3.463 1.411 0.00 0.00 +0.140 C BRANCH 44 45 ATOM 45 N LIG 1 -4.780 -4.417 1.854 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 -4.639 -4.626 2.841 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 -4.813 -5.673 1.116 0.00 0.00 +0.101 C ENDBRANCH 44 45 BRANCH 44 48 ATOM 48 C LIG 1 -2.291 -3.989 1.412 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -1.826 -4.475 2.779 0.00 0.00 +0.006 C ENDBRANCH 44 48 ENDBRANCH 42 44 ENDBRANCH 7 40 BRANCH 6 50 ATOM 50 C LIG 1 -5.593 0.559 -0.469 0.00 0.00 +0.024 C BRANCH 50 51 ATOM 51 C LIG 1 -7.027 1.035 -0.711 0.00 0.00 +0.105 C BRANCH 51 52 ATOM 52 N LIG 1 -7.552 1.754 0.432 0.00 0.00 -0.311 N ATOM 53 H LIG 1 -7.876 1.209 1.219 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -7.325 3.106 0.592 0.00 0.00 +0.244 C ATOM 55 O LIG 1 -6.694 3.784 -0.211 0.00 0.00 -0.270 OA BRANCH 54 56 ATOM 56 C LIG 1 -7.872 3.726 1.831 0.00 0.00 +0.037 A ATOM 57 C LIG 1 -9.003 3.215 2.483 0.00 0.00 +0.013 A ATOM 58 C LIG 1 -9.486 3.836 3.637 0.00 0.00 +0.001 A ATOM 59 C LIG 1 -8.851 4.972 4.139 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -7.736 5.495 3.485 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -7.249 4.877 2.331 0.00 0.00 +0.013 A ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 6 50 TORSDOF 17