REMARK Name = BDB043360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.367 -1.098 -1.724 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.470 -0.133 -1.242 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -2.129 -0.602 -0.120 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.783 -1.491 0.229 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.713 0.923 -1.815 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.345 -0.058 0.476 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.464 1.482 0.496 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.292 2.244 1.169 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.033 1.839 2.624 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.189 2.196 3.558 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.851 3.533 3.221 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.948 4.432 2.388 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.524 3.771 1.073 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.647 -0.772 -0.016 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.663 -0.559 0.973 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.417 -1.061 1.768 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.161 -0.373 -1.423 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.197 -0.749 -2.416 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.155 -1.720 -2.452 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.484 -1.048 -1.849 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -7.781 -0.649 -1.121 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -8.018 0.861 -1.112 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -8.972 -1.359 -1.777 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.016 -2.164 -2.619 0.00 0.00 +0.041 C BRANCH 24 25 ATOM 25 C LIG 1 0.014 -3.134 -3.206 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -0.600 -4.161 -4.158 0.00 0.00 -0.003 C ATOM 27 C LIG 1 -1.570 -5.117 -3.481 0.00 0.00 +0.004 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 28 ATOM 28 O LIG 1 0.229 -1.766 -0.599 0.00 0.00 -0.355 OA BRANCH 28 29 ATOM 29 C LIG 1 1.247 -0.980 0.050 0.00 0.00 +0.209 C BRANCH 29 34 ATOM 30 C LIG 1 5.817 1.740 0.558 0.00 0.00 -0.008 C ATOM 31 C LIG 1 4.340 2.176 0.540 0.00 0.00 +0.022 C ATOM 32 C LIG 1 3.403 0.989 0.733 0.00 0.00 +0.108 C ATOM 33 N LIG 1 3.571 -0.018 -0.312 0.00 0.00 -0.299 N ATOM 34 C LIG 1 2.579 -0.892 -0.750 0.00 0.00 +0.245 C ATOM 35 O LIG 1 2.736 -1.570 -1.772 0.00 0.00 -0.273 OA ATOM 36 C LIG 1 4.847 -0.021 -1.027 0.00 0.00 +0.108 C ATOM 37 C LIG 1 6.013 0.369 -0.122 0.00 0.00 +0.022 C BRANCH 30 38 ATOM 38 C LIG 1 6.691 2.850 -0.057 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 8.184 2.688 0.256 0.00 0.00 +0.000 C BRANCH 39 41 ATOM 40 C LIG 1 8.811 5.161 0.173 0.00 0.00 +0.004 C ATOM 41 C LIG 1 9.057 3.770 -0.389 0.00 0.00 -0.003 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 BRANCH 29 42 ATOM 42 C LIG 1 1.443 -1.570 1.462 0.00 0.00 +0.076 C BRANCH 42 43 ATOM 43 C LIG 1 2.340 -2.785 1.560 0.00 0.00 -0.044 A ATOM 44 C LIG 1 3.496 -2.747 2.352 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.331 -3.861 2.445 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.019 -5.028 1.752 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.868 -5.084 0.971 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.032 -3.969 0.876 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 21