REMARK Name = BDB050540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 1.193 -1.364 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.533 0.547 -0.647 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.768 1.040 -1.032 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.841 1.413 -1.969 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.425 -0.285 0.252 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.988 0.429 -0.507 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.439 -0.708 -1.445 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.194 -1.683 -0.836 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.342 -1.661 0.165 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.197 -0.702 -2.651 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.708 -2.808 -1.579 0.00 0.00 +0.104 C ATOM 12 C LIG 1 -5.163 -3.933 -0.692 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -6.376 -4.463 -1.149 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -6.971 -5.542 -0.517 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.336 -6.087 0.601 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.115 -5.565 1.056 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.834 -3.756 -2.388 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -4.515 -4.487 0.403 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -6.019 -2.459 -2.312 0.00 0.00 +0.032 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -4.110 1.459 -0.307 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -4.569 2.162 -1.592 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -5.687 3.168 -1.303 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 -6.149 3.864 -2.583 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 -7.208 4.827 -2.304 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 -6.885 5.504 -1.614 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -8.002 4.350 -1.878 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 27 C LIG 1 2.547 0.055 -0.120 0.00 0.00 +0.234 C ATOM 28 N LIG 1 1.814 1.193 -0.413 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.715 1.843 0.357 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.478 -0.996 -0.754 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.567 0.240 1.021 0.00 0.00 +0.163 C BRANCH 31 33 ATOM 32 C LIG 1 3.245 -1.421 2.822 0.00 0.00 +0.213 C ATOM 33 N LIG 1 3.793 -1.082 1.604 0.00 0.00 -0.304 N ATOM 34 H LIG 1 3.901 -1.832 0.927 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 2.747 -0.602 3.587 0.00 0.00 -0.276 OA BRANCH 32 37 ATOM 36 C LIG 1 2.771 -3.270 4.473 0.00 0.00 +0.013 C ATOM 37 C LIG 1 3.356 -2.903 3.121 0.00 0.00 +0.092 C ENDBRANCH 32 37 ENDBRANCH 31 33 BRANCH 31 38 ATOM 38 C LIG 1 4.850 0.838 0.419 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 5.979 1.195 1.365 0.00 0.00 -0.045 A ATOM 40 C LIG 1 5.810 1.356 2.747 0.00 0.00 +0.012 A ATOM 41 C LIG 1 6.884 1.721 3.581 0.00 0.00 -0.018 A ATOM 42 C LIG 1 8.159 1.942 3.015 0.00 0.00 -0.018 A ATOM 43 C LIG 1 9.228 2.310 3.848 0.00 0.00 +0.008 A ATOM 44 C LIG 1 9.043 2.456 5.224 0.00 0.00 +0.001 A ATOM 45 C LIG 1 7.788 2.237 5.783 0.00 0.00 +0.001 A ATOM 46 C LIG 1 8.326 1.792 1.632 0.00 0.00 +0.009 A ATOM 47 C LIG 1 6.715 1.871 4.967 0.00 0.00 +0.008 A ATOM 48 C LIG 1 7.250 1.426 0.819 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.023 0.617 -2.768 0.00 0.00 +0.015 C ATOM 50 C LIG 1 -0.099 0.855 -3.786 0.00 0.00 +0.010 C BRANCH 49 51 ATOM 51 C LIG 1 2.359 1.154 -3.344 0.00 0.00 +0.002 C ATOM 52 C LIG 1 2.423 2.665 -3.528 0.00 0.00 +0.004 C ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 17