REMARK Name = BDB052166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.452 1.965 -1.769 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.662 1.542 -2.604 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -2.635 0.299 -3.255 0.00 0.00 -0.294 N ATOM 4 O LIG 1 -3.611 2.328 -2.697 0.00 0.00 -0.275 OA BRANCH 3 5 ATOM 5 C LIG 1 -3.760 -0.206 -4.040 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -5.204 0.091 -3.743 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -4.559 0.655 -4.980 0.00 0.00 +0.024 C ENDBRANCH 3 5 BRANCH 3 8 ATOM 8 C LIG 1 -1.489 -0.633 -3.166 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -1.544 -1.621 -2.015 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -0.513 -2.562 -1.843 0.00 0.00 +0.046 A ATOM 11 CL LIG 1 0.849 -2.626 -2.908 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -0.551 -3.490 -0.799 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -1.618 -3.496 0.097 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -2.657 -2.572 -0.043 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -2.610 -1.643 -1.095 0.00 0.00 +0.010 A BRANCH 14 16 ATOM 16 C LIG 1 -3.810 -2.562 0.931 0.00 0.00 +0.037 C BRANCH 16 17 ATOM 17 C LIG 1 -3.695 -1.477 2.002 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C LIG 1 -2.568 -1.733 2.996 0.00 0.00 +0.156 C BRANCH 18 19 ATOM 19 O LIG 1 -2.566 -0.723 3.996 0.00 0.00 -0.395 OA ATOM 20 H LIG 1 -3.431 -0.735 4.436 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.982 2.604 -0.464 0.00 0.00 +0.049 C BRANCH 21 25 ATOM 22 C LIG 1 1.065 2.624 2.609 0.00 0.00 -0.047 A ATOM 23 C LIG 1 0.785 3.789 1.885 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -0.212 3.796 0.907 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -0.943 2.635 0.632 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -0.678 1.477 1.373 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.310 1.474 2.356 0.00 0.00 +0.004 A BRANCH 22 28 ATOM 28 C LIG 1 2.181 2.585 3.622 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 3.576 2.668 2.991 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 3.909 1.513 2.044 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 3.826 0.272 2.759 0.00 0.00 -0.489 OA BRANCH 31 37 ATOM 32 C LIG 1 6.515 -3.925 0.010 0.00 0.00 +0.044 C ATOM 33 C LIG 1 5.815 -2.803 0.719 0.00 0.00 -0.047 A ATOM 34 C LIG 1 4.461 -2.548 0.469 0.00 0.00 +0.027 A ATOM 35 C LIG 1 3.792 -1.521 1.145 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 2.115 -1.295 0.810 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 4.476 -0.726 2.072 0.00 0.00 +0.157 A ATOM 38 C LIG 1 5.819 -1.005 2.353 0.00 0.00 +0.084 A ATOM 39 CL LIG 1 6.699 -0.102 3.535 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 6.484 -2.034 1.679 0.00 0.00 +0.027 A ENDBRANCH 31 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 -0.604 2.973 -2.566 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 -0.034 2.427 -3.801 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 -0.782 2.299 -4.486 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 0.588 3.124 -4.212 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17