REMARK Name = BDB043546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.409 -0.834 -0.376 0.00 0.00 +0.050 C ATOM 2 C LIG 1 0.103 -1.026 -1.167 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.092 -2.084 -1.771 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.871 -0.020 -1.102 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.673 1.122 -0.167 0.00 0.00 +0.114 C ATOM 6 C LIG 1 0.776 1.693 -0.230 0.00 0.00 +0.045 C ATOM 7 C LIG 1 1.862 0.631 -0.461 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.181 -1.300 1.074 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.682 2.269 -0.308 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.626 2.494 0.712 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.549 3.540 0.618 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.536 4.375 -0.495 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.672 5.663 -0.613 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.610 4.172 -1.515 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.688 3.124 -1.422 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 1.146 2.593 0.949 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.705 3.859 0.698 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.060 4.700 1.753 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.740 6.246 1.420 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.869 4.298 3.072 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.325 3.043 3.337 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.970 2.195 2.283 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 2.486 -1.759 -1.039 0.00 0.00 +0.071 C BRANCH 23 29 ATOM 24 C LIG 1 6.707 0.600 -0.674 0.00 0.00 +0.066 C ATOM 25 C LIG 1 5.914 -0.596 -0.233 0.00 0.00 +0.052 A ATOM 26 C LIG 1 6.406 -1.553 0.658 0.00 0.00 +0.080 A ATOM 27 C LIG 1 5.566 -2.622 0.998 0.00 0.00 +0.018 A ATOM 28 C LIG 1 4.285 -2.705 0.456 0.00 0.00 +0.024 A ATOM 29 C LIG 1 3.865 -1.716 -0.424 0.00 0.00 +0.043 A ATOM 30 N LIG 1 4.663 -0.679 -0.772 0.00 0.00 -0.256 NA BRANCH 26 31 ATOM 31 C LIG 1 7.776 -1.462 1.226 0.00 0.00 +0.339 C ATOM 32 O LIG 1 8.643 -0.659 0.939 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 8.007 -2.406 2.160 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 8.927 -2.233 2.449 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 23 29 ENDBRANCH 1 23 BRANCH 4 35 ATOM 35 C LIG 1 -2.237 -0.339 -1.616 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 C LIG 1 -2.188 -0.492 -3.135 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -3.443 -0.258 -3.950 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -2.285 0.691 -4.070 0.00 0.00 +0.006 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -2.894 -1.590 -1.002 0.00 0.00 +0.189 C BRANCH 39 40 ATOM 40 S LIG 1 -3.649 -1.253 0.576 0.00 0.00 -0.024 S ATOM 41 O LIG 1 -4.726 -0.304 0.346 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -2.593 -0.932 1.523 0.00 0.00 -0.174 OA BRANCH 40 43 ATOM 43 C LIG 1 -4.406 -2.835 1.113 0.00 0.00 +0.080 C ATOM 44 C LIG 1 -5.186 -2.569 2.413 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -3.314 -3.880 1.387 0.00 0.00 +0.035 C ATOM 46 C LIG 1 -5.377 -3.361 0.046 0.00 0.00 +0.035 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 4 35 TORSDOF 11