REMARK Name = BDB020292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.663 0.645 0.252 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.496 0.145 0.825 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.427 1.176 1.379 0.00 0.00 +0.179 C ATOM 4 C LIG 1 1.312 0.613 2.507 0.00 0.00 +0.143 C ATOM 5 N LIG 1 1.935 -0.651 2.126 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.295 -0.685 1.866 0.00 0.00 +0.408 C ATOM 7 O LIG 1 4.043 0.259 2.103 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.996 -1.676 1.684 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.125 -1.160 0.527 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.965 1.837 0.406 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.286 1.808 0.257 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.974 2.945 0.631 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.714 3.425 1.482 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.366 1.330 -0.874 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.746 3.706 -0.327 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.895 4.837 -0.812 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.166 6.434 -0.255 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.873 7.048 -1.190 0.00 0.00 +0.045 A ATOM 19 C LIG 1 0.248 6.061 -1.917 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.841 4.785 -1.704 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.654 -0.262 -0.527 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.244 -1.311 0.341 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.499 -1.812 0.815 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -4.169 -0.778 1.355 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.433 -1.859 2.413 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -5.303 -1.334 3.559 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -6.250 -0.209 3.143 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -6.686 -0.348 1.692 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -5.498 -0.317 0.725 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.069 -0.829 -1.833 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.085 -1.532 -2.745 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -4.185 -0.610 -3.277 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 -5.086 -1.344 -4.271 0.00 0.00 +0.077 C BRANCH 33 34 ATOM 34 N LIG 1 -6.145 -0.459 -4.743 0.00 0.00 -0.330 NA ATOM 35 H LIG 1 -6.713 -0.156 -3.953 0.00 0.00 +0.118 HD ATOM 36 H LIG 1 -6.769 -0.980 -5.359 0.00 0.00 +0.118 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 37 ATOM 37 O LIG 1 3.704 -1.901 1.332 0.00 0.00 -0.410 OA BRANCH 37 38 ATOM 38 C LIG 1 5.067 -1.927 1.014 0.00 0.00 +0.152 A ATOM 39 C LIG 1 5.534 -1.464 -0.224 0.00 0.00 +0.091 A ATOM 40 CL LIG 1 4.383 -0.849 -1.372 0.00 0.00 -0.079 Cl ATOM 41 C LIG 1 6.918 -1.523 -0.530 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.797 -2.079 0.437 0.00 0.00 -0.016 A ATOM 43 C LIG 1 9.174 -2.158 0.172 0.00 0.00 +0.008 A ATOM 44 C LIG 1 9.702 -1.694 -1.032 0.00 0.00 +0.001 A ATOM 45 C LIG 1 8.860 -1.145 -1.989 0.00 0.00 +0.001 A ATOM 46 C LIG 1 7.292 -2.556 1.659 0.00 0.00 +0.012 A ATOM 47 C LIG 1 7.487 -1.061 -1.743 0.00 0.00 +0.010 A ATOM 48 C LIG 1 5.932 -2.486 1.950 0.00 0.00 +0.048 A ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 13