REMARK Name = BDB060162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.823 -0.023 0.117 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.929 -1.151 0.020 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.281 -2.492 0.097 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.281 -3.463 -0.008 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.060 -3.093 -0.183 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.418 -1.744 -0.246 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.411 -0.792 -0.161 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.529 0.686 -0.141 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.931 1.075 -0.367 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.357 0.099 1.530 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.233 3.461 1.302 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.751 2.186 0.992 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.853 1.512 1.843 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.449 2.151 3.024 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.926 3.425 3.337 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.815 4.079 2.479 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -5.692 5.236 0.691 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -5.096 3.983 0.377 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.553 -0.878 1.741 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.301 -1.103 0.567 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.893 -0.728 -0.290 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -3.849 -1.357 2.828 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.588 -2.126 0.458 0.00 0.00 +0.074 S ATOM 24 O LIG 1 -6.634 -1.707 1.363 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -5.080 -3.482 0.422 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.158 -1.733 -1.185 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -6.888 -0.555 -1.381 0.00 0.00 +0.030 A ATOM 28 C LIG 1 -7.347 -0.237 -2.660 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -7.081 -1.101 -3.725 0.00 0.00 +0.018 A ATOM 30 BR LIG 1 -7.716 -0.673 -5.455 0.00 0.00 -0.050 Br ATOM 31 C LIG 1 -6.359 -2.279 -3.527 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -5.897 -2.603 -2.249 0.00 0.00 +0.030 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 2.788 -1.321 -0.444 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 3.800 -1.715 0.899 0.00 0.00 +0.076 S ATOM 35 O LIG 1 4.087 -3.131 0.807 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.187 -1.194 2.106 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.317 -0.770 0.619 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.522 -1.408 0.233 0.00 0.00 -0.023 A ATOM 39 C LIG 1 6.673 -2.888 -0.004 0.00 0.00 +0.046 C ATOM 40 C LIG 1 7.683 -0.628 0.065 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.683 0.749 0.285 0.00 0.00 -0.050 A ATOM 42 C LIG 1 8.933 1.560 0.102 0.00 0.00 +0.044 C ATOM 43 C LIG 1 6.493 1.370 0.660 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.304 0.633 0.833 0.00 0.00 -0.023 A ATOM 45 C LIG 1 4.089 1.408 1.268 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.329 -1.707 -1.781 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 4.304 -0.716 -2.361 0.00 0.00 +0.324 C ATOM 48 O LIG 1 5.285 -0.994 -3.036 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 3.984 0.574 -2.137 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 4.726 1.074 -2.540 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12