REMARK Name = BDB047736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.542 0.473 -0.034 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.769 -0.061 -0.960 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.767 0.896 -1.298 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.777 -0.447 -0.087 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.884 -1.448 0.625 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.047 -0.775 -1.034 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 4.887 -0.251 0.157 0.00 0.00 +0.233 C ATOM 8 N LIG 1 4.610 -0.896 1.349 0.00 0.00 -0.317 N ATOM 9 H LIG 1 3.739 -1.429 1.381 0.00 0.00 +0.148 HD ATOM 10 C LIG 1 5.163 -0.430 2.592 0.00 0.00 +0.128 C ATOM 11 O LIG 1 5.652 0.707 0.077 0.00 0.00 -0.274 OA ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 4.749 -0.535 -2.395 0.00 0.00 +0.015 C ATOM 13 C LIG 1 6.064 -1.326 -2.462 0.00 0.00 +0.010 C BRANCH 12 15 ATOM 14 C LIG 1 4.410 -0.638 -4.945 0.00 0.00 +0.004 C ATOM 15 C LIG 1 3.818 -0.919 -3.570 0.00 0.00 +0.002 C ENDBRANCH 12 15 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 N LIG 1 -0.549 -0.297 0.555 0.00 0.00 -0.297 N ATOM 17 H LIG 1 -0.345 -1.224 0.932 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.871 0.030 0.342 0.00 0.00 +0.285 C ATOM 19 O LIG 1 -2.243 1.022 -0.267 0.00 0.00 -0.267 OA BRANCH 18 20 ATOM 20 C LIG 1 -2.865 -0.983 0.932 0.00 0.00 +0.250 C ATOM 21 O LIG 1 -2.468 -2.148 0.992 0.00 0.00 -0.282 OA BRANCH 20 22 ATOM 22 C LIG 1 -4.173 -0.557 1.427 0.00 0.00 +0.060 A ATOM 23 C LIG 1 -4.516 0.696 2.047 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -5.876 0.650 2.356 0.00 0.00 +0.048 A ATOM 25 C LIG 1 -6.557 1.703 2.979 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -5.825 2.846 3.306 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.466 2.928 3.022 0.00 0.00 +0.001 A ATOM 28 N LIG 1 -6.343 -0.570 1.940 0.00 0.00 -0.354 N ATOM 29 H LIG 1 -7.298 -0.883 2.043 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -3.802 1.864 2.399 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -5.336 -1.324 1.386 0.00 0.00 +0.059 A BRANCH 31 32 ATOM 32 C LIG 1 -5.612 -2.659 0.862 0.00 0.00 -0.001 A ATOM 33 C LIG 1 -6.475 -2.820 -0.230 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -6.765 -4.096 -0.719 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.195 -5.218 -0.120 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.335 -5.066 0.966 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.046 -3.791 1.457 0.00 0.00 +0.010 A ENDBRANCH 31 32 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 1 38 ATOM 38 C LIG 1 0.828 1.739 0.795 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 1.619 2.781 0.041 0.00 0.00 -0.045 A ATOM 40 C LIG 1 2.965 3.019 0.347 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.704 3.942 -0.392 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.102 4.648 -1.432 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.759 4.432 -1.733 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.019 3.503 -1.001 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11