REMARK Name = BDB033881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.392 -1.579 1.660 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.331 -2.011 2.942 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.524 -0.926 4.003 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.908 -1.710 5.255 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.272 -3.093 5.097 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.406 -3.096 3.728 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.453 -0.540 0.896 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.464 -1.065 0.122 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.780 -2.000 0.360 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.258 0.671 1.007 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.479 -0.180 -0.434 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.575 -0.021 0.638 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.250 1.178 0.593 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.868 1.932 0.035 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.853 -0.919 1.433 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.271 1.511 1.577 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -5.384 3.009 1.707 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -6.484 3.695 1.180 0.00 0.00 +0.127 A ATOM 19 C LIG 1 -6.592 5.078 1.328 0.00 0.00 +0.066 A ATOM 20 C LIG 1 -5.587 5.785 1.983 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -4.475 5.121 2.496 0.00 0.00 +0.020 A ATOM 22 CL LIG 1 -5.717 7.491 2.161 0.00 0.00 -0.083 Cl ATOM 23 O LIG 1 -7.521 3.081 0.533 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.262 1.740 0.109 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -4.373 3.736 2.360 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -6.625 0.906 1.206 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -3.106 -0.758 -1.709 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.106 -0.840 -2.869 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -2.769 -1.407 -4.131 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -1.840 -1.411 -5.347 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -0.677 -2.264 -5.138 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -0.112 -2.286 -5.987 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -0.978 -3.226 -4.984 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 2.768 -1.241 1.081 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.694 -0.966 1.905 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.662 -0.046 2.329 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.759 -2.159 0.262 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.971 -0.292 1.257 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 5.986 -1.698 1.477 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.158 -0.928 0.689 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.055 -1.222 -0.279 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.926 -1.716 2.701 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 7.945 -3.286 1.544 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.987 -2.499 0.667 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.698 1.094 0.644 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 3.636 1.133 -0.868 0.00 0.00 -0.045 A ATOM 47 C LIG 1 4.788 1.426 -1.616 0.00 0.00 +0.012 A ATOM 48 C LIG 1 4.759 1.455 -3.021 0.00 0.00 -0.018 A ATOM 49 C LIG 1 3.547 1.177 -3.692 0.00 0.00 -0.018 A ATOM 50 C LIG 1 3.516 1.202 -5.096 0.00 0.00 +0.008 A ATOM 51 C LIG 1 4.666 1.499 -5.829 0.00 0.00 +0.001 A ATOM 52 C LIG 1 5.860 1.776 -5.168 0.00 0.00 +0.001 A ATOM 53 C LIG 1 2.399 0.883 -2.941 0.00 0.00 +0.009 A ATOM 54 C LIG 1 5.907 1.753 -3.773 0.00 0.00 +0.008 A ATOM 55 C LIG 1 2.442 0.866 -1.545 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16