REMARK Name = BDB022728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.295 -0.865 0.241 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -1.058 -0.240 -0.008 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.046 -0.443 0.826 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.086 -1.301 1.922 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.302 -1.931 2.183 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.399 -1.714 1.347 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.310 0.151 0.624 0.00 0.00 -0.285 N ATOM 8 H LIG 1 2.034 -0.143 1.267 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.655 1.099 -0.322 0.00 0.00 +0.220 C ATOM 10 O LIG 1 0.888 1.637 -1.117 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 3.135 1.488 -0.312 0.00 0.00 +0.075 C ATOM 12 C LIG 1 4.043 0.290 -0.614 0.00 0.00 +0.014 C ATOM 13 C LIG 1 5.516 0.693 -0.616 0.00 0.00 +0.023 C ATOM 14 C LIG 1 5.915 1.376 0.700 0.00 0.00 +0.073 C ATOM 15 C LIG 1 5.008 2.577 0.991 0.00 0.00 +0.023 C ATOM 16 C LIG 1 3.533 2.178 0.999 0.00 0.00 +0.014 C BRANCH 14 17 ATOM 17 N LIG 1 7.310 1.788 0.665 0.00 0.00 -0.309 N ATOM 18 H LIG 1 7.537 2.669 0.224 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 8.320 0.888 0.918 0.00 0.00 +0.237 C ATOM 20 O LIG 1 8.139 -0.265 1.285 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 9.670 1.461 0.687 0.00 0.00 +0.064 C ATOM 22 C LIG 1 10.756 0.672 0.731 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 12.160 1.156 0.527 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 12.842 0.426 -0.549 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 14.280 0.699 -0.513 0.00 0.00 +0.104 C ATOM 26 C LIG 1 12.305 0.773 -1.867 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 N LIG 1 -3.348 -0.633 -0.680 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -3.392 0.361 -0.888 0.00 0.00 +0.155 HD BRANCH 27 32 ATOM 29 C LIG 1 -5.883 -4.507 -0.789 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.048 -3.139 -0.702 0.00 0.00 +0.168 A ATOM 31 N LIG 1 -4.786 -2.600 -0.716 0.00 0.00 -0.183 N ATOM 32 C LIG 1 -4.603 -1.206 -0.649 0.00 0.00 +0.227 A ATOM 33 N LIG 1 -5.665 -0.443 -0.620 0.00 0.00 -0.161 NA ATOM 34 C LIG 1 -6.901 -1.052 -0.592 0.00 0.00 +0.323 A ATOM 35 N LIG 1 -3.806 -3.522 -0.845 0.00 0.00 -0.170 NA ATOM 36 N LIG 1 -7.133 -2.328 -0.621 0.00 0.00 -0.175 NA ATOM 37 C LIG 1 -4.477 -4.676 -0.877 0.00 0.00 +0.141 A BRANCH 29 39 ATOM 38 C LIG 1 -6.922 -6.384 -2.087 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -6.951 -5.559 -0.799 0.00 0.00 +0.018 C ATOM 40 C LIG 1 -6.851 -6.471 0.426 0.00 0.00 +0.012 C ENDBRANCH 29 39 BRANCH 34 41 ATOM 41 O LIG 1 -7.965 -0.214 -0.523 0.00 0.00 -0.459 OA BRANCH 41 42 ATOM 42 C LIG 1 -7.785 1.218 -0.519 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -7.466 1.714 0.890 0.00 0.00 +0.060 C ATOM 44 C LIG 1 -7.450 3.239 0.936 0.00 0.00 +0.087 C ATOM 45 N LIG 1 -8.727 3.795 0.469 0.00 0.00 -0.305 NA ATOM 46 C LIG 1 -8.719 5.254 0.563 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -9.034 3.367 -0.902 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -9.091 1.846 -1.001 0.00 0.00 +0.060 C ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 11