REMARK Name = BDB052766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.149 1.723 -1.149 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.152 2.545 -0.970 0.00 0.00 +0.033 C ATOM 3 C LIG 1 0.433 3.452 -2.189 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.267 2.973 -3.459 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.715 2.828 -3.320 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.185 3.668 -3.659 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.160 2.547 -1.952 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.319 1.631 -0.611 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.737 1.547 0.725 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.798 0.715 1.091 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.463 -0.049 0.133 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.038 0.004 -1.193 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.974 0.836 -1.561 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.492 -0.812 0.614 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.393 -1.353 -0.356 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.614 -1.928 0.362 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.391 -0.844 0.901 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.737 -1.099 0.813 0.00 0.00 +0.157 A ATOM 19 C LIG 1 9.472 -0.575 -0.257 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.713 0.341 -1.511 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 10.851 -0.790 -0.343 0.00 0.00 +0.027 A ATOM 22 C LIG 1 11.515 -1.531 0.642 0.00 0.00 -0.047 A ATOM 23 C LIG 1 13.000 -1.733 0.572 0.00 0.00 +0.044 C ATOM 24 C LIG 1 10.783 -2.026 1.729 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.404 -1.808 1.818 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 8.572 -2.429 3.198 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 -2.525 0.195 0.302 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.781 1.370 0.197 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.669 2.141 1.157 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.968 -0.202 1.628 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.963 -0.596 2.683 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.906 -1.621 2.136 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.872 -0.700 -0.818 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.679 -0.307 -0.866 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -5.305 -0.035 -0.801 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.343 -1.063 -0.878 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.795 -2.378 -1.058 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.711 -3.715 -1.217 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.163 -2.657 -1.122 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.100 -1.629 -1.020 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -7.688 0.812 -0.737 0.00 0.00 +0.044 C BRANCH 41 42 ATOM 42 C LIG 1 -7.989 1.153 0.721 0.00 0.00 +0.100 C BRANCH 42 46 ATOM 43 C LIG 1 -9.642 -0.739 3.547 0.00 0.00 +0.128 C ATOM 44 N LIG 1 -8.874 0.189 2.755 0.00 0.00 -0.318 N ATOM 45 H LIG 1 -8.091 0.653 3.197 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 -8.930 0.158 1.376 0.00 0.00 +0.213 C ATOM 47 O LIG 1 -9.702 -0.558 0.749 0.00 0.00 -0.276 OA ENDBRANCH 42 46 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13