REMARK Name = BDB044216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.438 -0.879 0.004 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.016 -0.928 -0.374 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.784 -1.027 -1.354 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.006 -0.881 0.559 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.220 -0.773 1.769 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.436 -0.805 -0.014 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.835 0.685 0.064 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.965 1.457 -1.273 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.643 2.827 -1.038 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.632 3.954 -0.871 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.765 4.126 -2.119 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.583 2.831 -2.911 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.613 1.609 -2.001 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.297 -1.723 -0.931 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.771 -3.062 -0.855 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.789 -3.006 -0.856 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.802 -1.785 -0.547 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.410 -0.510 -0.713 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.163 -0.468 -0.100 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.554 -2.826 -1.404 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.948 -1.945 -1.734 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.061 -3.035 -1.131 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.376 -3.239 0.349 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.336 -0.959 1.164 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.856 -0.975 2.060 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.641 -0.533 1.098 0.00 0.00 +0.234 C ATOM 27 O LIG 1 4.175 -0.258 0.023 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.427 -0.557 2.433 0.00 0.00 +0.159 C ATOM 29 C LIG 1 3.644 -0.056 3.643 0.00 0.00 +0.038 C BRANCH 28 30 ATOM 30 N LIG 1 5.704 0.124 2.249 0.00 0.00 -0.270 N ATOM 31 H LIG 1 6.401 -0.345 1.686 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.812 1.480 2.160 0.00 0.00 +0.401 C ATOM 33 O LIG 1 4.945 2.282 2.464 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.035 1.777 1.665 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 7.421 3.154 1.426 0.00 0.00 +0.107 C ATOM 36 C LIG 1 8.851 3.066 0.869 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.525 3.809 0.369 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.454 3.960 2.730 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 39 ATOM 39 C LIG 1 1.721 -1.956 -1.049 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 1.279 -3.321 -0.654 0.00 0.00 +0.061 A ATOM 41 N LIG 1 0.002 -3.747 -0.945 0.00 0.00 -0.241 NA ATOM 42 C LIG 1 -0.068 -4.977 -0.486 0.00 0.00 +0.196 A ATOM 43 N LIG 1 1.107 -5.364 0.092 0.00 0.00 -0.351 N ATOM 44 H LIG 1 1.291 -6.264 0.514 0.00 0.00 +0.166 HD ATOM 45 C LIG 1 1.980 -4.317 -0.010 0.00 0.00 +0.107 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 17