REMARK Name = BDB020288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.862 -2.267 -0.900 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.480 -1.972 -0.675 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.140 -0.677 -0.988 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.636 -0.898 -1.265 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.310 -1.506 -0.122 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -4.453 -0.917 0.393 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -4.976 0.071 -0.115 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.568 -2.536 0.611 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.339 -3.047 -0.152 0.00 0.00 +0.127 C ATOM 10 O LIG 1 1.282 -3.416 -0.725 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.893 0.344 0.157 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -1.567 1.543 0.059 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -2.452 1.573 -0.431 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.066 0.144 1.048 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -1.422 2.531 1.106 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -2.112 3.779 0.665 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -3.778 4.005 0.998 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -3.793 5.527 0.221 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -2.556 5.862 -0.283 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.584 4.852 -0.026 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 1.802 -1.135 -1.418 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 1.811 -1.220 -2.900 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 0.906 -1.527 -3.252 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 2.244 0.004 -3.583 0.00 0.00 +0.054 C ATOM 25 C LIG 1 2.694 -0.359 -5.003 0.00 0.00 +0.019 C ATOM 26 C LIG 1 3.270 0.850 -5.749 0.00 0.00 +0.002 C ATOM 27 C LIG 1 2.797 2.195 -5.201 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.353 2.132 -4.724 0.00 0.00 +0.002 C ATOM 29 C LIG 1 1.130 1.066 -3.645 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.240 -1.333 -0.871 0.00 0.00 +0.031 C BRANCH 30 34 ATOM 31 N LIG 1 4.854 -1.799 2.962 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 5.314 -0.566 2.284 0.00 0.00 +0.109 C ATOM 33 C LIG 1 4.998 -0.640 0.795 0.00 0.00 +0.021 C ATOM 34 C LIG 1 3.479 -0.719 0.531 0.00 0.00 -0.007 C ATOM 35 C LIG 1 2.767 -1.442 1.688 0.00 0.00 +0.021 C ATOM 36 C LIG 1 3.664 -2.463 2.379 0.00 0.00 +0.109 C BRANCH 31 38 ATOM 37 C LIG 1 3.815 -0.881 5.284 0.00 0.00 +0.215 C ATOM 38 S LIG 1 5.108 -1.917 4.627 0.00 0.00 +0.029 S ATOM 39 O LIG 1 6.375 -1.287 4.934 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 4.829 -3.278 5.033 0.00 0.00 -0.158 OA ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 41 ATOM 41 O LIG 1 -4.911 -1.566 1.533 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 -6.002 -0.922 2.125 0.00 0.00 +0.151 A ATOM 43 C LIG 1 -5.815 0.122 3.034 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 -4.239 0.678 3.458 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -6.927 0.718 3.629 0.00 0.00 +0.024 A ATOM 46 C LIG 1 -8.212 0.260 3.324 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -8.388 -0.798 2.430 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -7.281 -1.398 1.831 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 11