REMARK Name = BDB020904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.548 1.778 0.849 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.424 1.207 0.258 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.845 1.924 0.366 0.00 0.00 +0.122 C ATOM 4 C LIG 1 2.056 0.998 0.568 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.821 -0.401 -0.047 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.874 -0.316 -1.242 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.495 0.160 -0.762 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.472 2.817 1.516 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.043 -1.117 -0.391 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.576 -0.684 -1.139 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.847 -1.625 0.602 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.018 -2.205 0.152 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.984 -2.678 1.143 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.421 -2.588 0.626 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.602 -3.364 -0.668 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.882 -3.132 -1.446 0.00 0.00 +0.007 C ATOM 17 C LIG 1 8.677 -4.431 -0.728 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.321 -3.621 -1.438 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.320 -2.478 -1.257 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.539 -1.556 1.789 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 3.259 1.728 -0.018 0.00 0.00 +0.220 C ATOM 22 N LIG 1 3.715 2.760 0.770 0.00 0.00 -0.310 N ATOM 23 H LIG 1 3.253 2.963 1.647 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 3.743 1.449 -1.112 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 4.729 3.686 0.319 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 4.045 4.921 -0.178 0.00 0.00 +0.007 A ATOM 27 S LIG 1 4.130 5.345 -1.837 0.00 0.00 -0.100 S ATOM 28 C LIG 1 3.177 6.743 -1.596 0.00 0.00 +0.045 A ATOM 29 C LIG 1 2.798 6.892 -0.281 0.00 0.00 +0.008 A ATOM 30 C LIG 1 3.305 5.844 0.540 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -2.928 1.083 0.672 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.952 2.116 0.362 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.811 2.869 1.045 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.837 2.689 -0.991 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -4.234 1.687 -2.087 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.670 1.178 -1.935 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.624 2.216 -1.340 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.166 3.642 -1.615 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.752 3.931 -1.095 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.335 0.427 2.009 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -2.667 -0.928 2.276 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -3.132 -2.071 1.366 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 -4.608 -2.430 1.540 0.00 0.00 +0.109 C BRANCH 43 45 ATOM 44 C LIG 1 -5.564 -3.139 -0.640 0.00 0.00 +0.131 C ATOM 45 N LIG 1 -4.936 -3.551 0.627 0.00 0.00 -0.184 NA BRANCH 45 46 ATOM 46 S LIG 1 -5.449 -5.009 1.314 0.00 0.00 +0.029 S ATOM 47 O LIG 1 -4.614 -5.280 2.464 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 -5.599 -5.980 0.251 0.00 0.00 -0.158 OA ATOM 49 C LIG 1 -7.080 -4.599 1.908 0.00 0.00 +0.215 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 13