REMARK Name = BDB043855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.510 -2.433 -0.186 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.637 -1.469 -0.217 0.00 0.00 -0.229 N ATOM 3 C LIG 1 -1.845 -0.748 0.969 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.431 -1.151 2.060 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.593 0.592 0.890 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -3.623 0.592 1.925 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -3.291 0.730 2.876 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -4.857 0.026 1.940 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -5.399 -0.068 3.044 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -5.562 -0.441 0.647 0.00 0.00 +0.042 C ATOM 11 C LIG 1 -6.895 -1.116 1.075 0.00 0.00 +0.020 C ATOM 12 C LIG 1 -5.947 0.781 -0.200 0.00 0.00 +0.020 C ATOM 13 C LIG 1 -4.734 -1.532 -0.096 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -3.911 -1.106 -1.316 0.00 0.00 +0.097 C ATOM 15 C LIG 1 -2.458 -1.560 -1.350 0.00 0.00 +0.223 C ATOM 16 O LIG 1 -2.018 -1.984 -2.424 0.00 0.00 -0.275 OA BRANCH 5 17 ATOM 17 C LIG 1 -1.554 1.707 1.126 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -2.071 3.113 0.904 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -2.717 3.484 -0.285 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -3.141 4.799 -0.486 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.919 5.761 0.496 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.271 5.410 1.677 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.845 4.096 1.879 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 1 2 BRANCH 1 26 ATOM 24 N LIG 1 0.919 -0.813 -1.413 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.747 -0.225 -0.605 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 0.560 -2.148 -1.269 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.170 -3.046 -1.851 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.189 -0.513 -2.082 0.00 0.00 +0.163 C BRANCH 28 31 ATOM 29 N LIG 1 4.572 -0.865 -1.544 0.00 0.00 -0.314 N ATOM 30 H LIG 1 4.626 -1.183 -2.504 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 3.309 -0.639 -1.025 0.00 0.00 +0.234 C ATOM 32 O LIG 1 3.083 -0.548 0.181 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 5.680 -1.225 -0.676 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 6.287 -0.014 0.029 0.00 0.00 +0.022 C BRANCH 34 36 ATOM 35 C LIG 1 7.848 0.869 1.787 0.00 0.00 +0.007 C ATOM 36 C LIG 1 7.416 -0.378 1.011 0.00 0.00 -0.016 C ATOM 37 C LIG 1 8.625 -0.993 0.306 0.00 0.00 +0.007 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 38 ATOM 38 C LIG 1 2.214 0.832 -2.820 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 1.802 2.036 -2.026 0.00 0.00 -0.020 A ATOM 40 C LIG 1 2.636 2.865 -1.207 0.00 0.00 +0.003 A ATOM 41 C LIG 1 1.837 3.882 -0.685 0.00 0.00 +0.047 A ATOM 42 C LIG 1 2.325 4.867 0.182 0.00 0.00 +0.026 A ATOM 43 C LIG 1 3.679 4.819 0.521 0.00 0.00 +0.002 A ATOM 44 C LIG 1 4.510 3.829 0.003 0.00 0.00 +0.001 A ATOM 45 N LIG 1 0.576 3.709 -1.199 0.00 0.00 -0.360 N ATOM 46 H LIG 1 -0.207 4.317 -0.998 0.00 0.00 +0.165 HD ATOM 47 C LIG 1 4.003 2.854 -0.864 0.00 0.00 +0.010 A ATOM 48 C LIG 1 0.541 2.601 -2.003 0.00 0.00 +0.087 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 24 28 ENDBRANCH 1 26 BRANCH 1 49 ATOM 49 C LIG 1 -0.963 -3.913 -0.192 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -1.654 -4.325 1.114 0.00 0.00 +0.004 C BRANCH 50 51 ATOM 51 C LIG 1 -2.045 -5.808 1.142 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -3.171 -6.205 0.184 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -4.451 -5.597 0.532 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -4.698 -5.853 1.488 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -4.372 -4.583 0.526 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 16