REMARK Name = BDB043690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.044 1.320 1.032 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.066 0.260 0.277 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.531 1.133 0.491 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.729 0.073 0.534 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.203 -1.039 0.481 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.977 -0.825 -0.086 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.360 -1.698 1.136 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.242 -1.076 2.246 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.713 -2.175 3.230 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.807 -2.290 4.450 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.778 -0.992 5.258 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.049 0.251 4.410 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.535 0.078 2.986 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.214 -0.231 -0.822 0.00 0.00 +0.147 C BRANCH 14 20 ATOM 15 C LIG 1 -5.957 0.342 -3.530 0.00 0.00 +0.099 C ATOM 16 N LIG 1 -5.361 -0.947 -3.789 0.00 0.00 -0.298 N ATOM 17 C LIG 1 -5.926 -1.891 -4.729 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -4.154 -1.132 -3.131 0.00 0.00 +0.221 C ATOM 19 O LIG 1 -3.454 -2.130 -3.168 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -3.880 0.098 -2.289 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -4.780 1.139 -2.976 0.00 0.00 +0.042 C BRANCH 15 23 ATOM 22 C LIG 1 -7.885 1.176 -2.146 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -7.095 0.174 -2.559 0.00 0.00 -0.012 C ENDBRANCH 15 23 ENDBRANCH 14 20 BRANCH 14 24 ATOM 24 O LIG 1 -4.627 0.962 -0.127 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -5.579 1.077 -0.307 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 1.479 1.003 1.067 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.742 0.328 1.776 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.244 0.951 -0.084 0.00 0.00 +0.234 C ATOM 29 O LIG 1 1.835 1.303 -1.190 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 3.695 0.493 0.147 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 4.213 0.018 -1.127 0.00 0.00 -0.269 N ATOM 32 H LIG 1 3.910 0.475 -1.977 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 4.863 -1.166 -1.267 0.00 0.00 +0.401 C ATOM 34 O LIG 1 5.141 -1.926 -0.354 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 5.146 -1.351 -2.576 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 5.872 -2.527 -3.014 0.00 0.00 +0.107 C ATOM 37 C LIG 1 5.070 -3.805 -2.749 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.271 -2.586 -2.389 0.00 0.00 +0.055 C ATOM 39 C LIG 1 6.023 -2.347 -4.532 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 4.501 1.683 0.693 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 5.906 1.318 1.113 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.976 1.471 0.221 0.00 0.00 +0.004 A ATOM 43 C LIG 1 8.270 1.112 0.600 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.507 0.596 1.873 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.449 0.437 2.766 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.154 0.795 2.389 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.320 2.630 0.306 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 0.440 3.814 0.811 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.104 4.515 1.942 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -0.677 4.338 2.557 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 1.017 5.521 2.090 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.907 5.510 1.126 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 1.556 4.458 0.321 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17