REMARK Name = BDB052790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.803 1.806 -3.293 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.529 0.451 -3.155 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.837 -0.164 -4.540 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.789 0.203 -5.589 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.603 1.642 -5.765 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 1.041 1.955 -6.633 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.087 2.460 -4.646 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.829 -0.570 -2.269 0.00 0.00 -0.025 A ATOM 9 C LIG 1 -0.533 -0.855 -2.350 0.00 0.00 +0.118 A ATOM 10 N LIG 1 -1.162 -1.810 -1.625 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 -0.400 -2.536 -0.784 0.00 0.00 +0.215 A ATOM 12 C LIG 1 0.959 -2.337 -0.623 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.578 -1.340 -1.371 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 -0.969 -3.530 -0.016 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.332 -3.829 -0.349 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 -3.314 -2.912 0.381 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 -3.273 -3.226 1.786 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.399 -2.770 2.424 0.00 0.00 +0.157 A ATOM 19 C LIG 1 -5.493 -3.626 2.606 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -5.479 -5.245 2.002 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -6.634 -3.183 3.283 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -6.688 -1.887 3.811 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -7.908 -1.396 4.534 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -5.583 -1.041 3.649 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -4.442 -1.482 2.969 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 -3.110 -0.393 2.834 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 2.138 3.293 -1.655 0.00 0.00 -0.294 N ATOM 28 C LIG 1 0.923 2.793 -2.124 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -0.143 3.171 -1.614 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 3.454 2.838 -2.038 0.00 0.00 +0.077 C ATOM 31 C LIG 1 4.108 3.205 -3.346 0.00 0.00 +0.024 C ATOM 32 C LIG 1 4.655 3.759 -2.077 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 2.078 4.167 -0.461 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 1.535 1.828 2.518 0.00 0.00 -0.030 A ATOM 35 C LIG 1 1.371 2.522 1.309 0.00 0.00 +0.011 A ATOM 36 C LIG 1 2.340 3.433 0.840 0.00 0.00 -0.012 A ATOM 37 C LIG 1 3.487 3.635 1.624 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 4.720 4.769 1.202 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 3.670 2.927 2.817 0.00 0.00 +0.020 A ATOM 40 C LIG 1 2.704 2.025 3.259 0.00 0.00 +0.006 A BRANCH 34 41 ATOM 41 C LIG 1 0.475 0.871 3.008 0.00 0.00 +0.142 C BRANCH 41 43 ATOM 42 C LIG 1 1.439 -1.359 3.381 0.00 0.00 +0.400 C ATOM 43 N LIG 1 0.759 -0.478 2.603 0.00 0.00 -0.277 N ATOM 44 H LIG 1 0.481 -0.797 1.686 0.00 0.00 +0.152 HD ATOM 45 O LIG 1 1.862 -1.137 4.506 0.00 0.00 -0.226 OA BRANCH 42 47 ATOM 46 C LIG 1 2.292 -3.534 3.429 0.00 0.00 +0.282 C ATOM 47 O LIG 1 1.593 -2.523 2.703 0.00 0.00 -0.454 OA ENDBRANCH 42 47 ENDBRANCH 41 43 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13