REMARK Name = BDB020889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.106 1.209 -1.821 0.00 0.00 +0.112 C ATOM 2 C LIG 1 1.558 1.652 -0.406 0.00 0.00 +0.089 C ATOM 3 C LIG 1 0.667 1.017 0.683 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -0.748 0.753 0.190 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -0.751 -0.193 -0.925 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -1.699 -1.190 -1.139 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.568 -2.011 -2.056 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.409 -0.152 -1.820 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.985 1.422 -0.121 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.606 1.665 -0.883 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.550 1.895 1.046 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.929 1.751 1.099 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.618 2.316 2.263 0.00 0.00 +0.110 C ATOM 14 C LIG 1 7.020 2.807 1.896 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.806 1.718 1.193 0.00 0.00 -0.026 C ATOM 16 C LIG 1 9.307 1.884 1.078 0.00 0.00 +0.007 C ATOM 17 C LIG 1 8.740 0.848 2.011 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.068 1.115 0.017 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.660 0.670 0.424 0.00 0.00 +0.110 C ATOM 20 O LIG 1 2.896 2.432 1.933 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 22 ATOM 21 O LIG 1 2.268 2.210 -3.669 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 2.195 1.274 -2.878 0.00 0.00 +0.220 C ATOM 23 N LIG 1 3.119 0.259 -2.853 0.00 0.00 -0.310 N ATOM 24 H LIG 1 3.156 -0.363 -2.054 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 4.248 0.250 -3.758 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 4.755 -1.153 -3.845 0.00 0.00 +0.007 A ATOM 27 S LIG 1 6.124 -1.641 -2.936 0.00 0.00 -0.100 S ATOM 28 C LIG 1 6.042 -3.235 -3.545 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.983 -3.403 -4.408 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.242 -2.200 -4.588 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -2.937 -1.264 -0.200 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.619 -2.571 -0.366 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.358 -2.944 -1.290 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.280 -3.551 0.672 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -4.272 -4.720 0.567 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -3.998 -5.787 1.626 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -2.558 -6.285 1.564 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.558 -5.135 1.639 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -1.835 -4.068 0.579 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.934 -0.135 -0.524 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -5.111 -0.113 0.461 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -6.047 1.088 0.289 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 -5.369 2.420 0.604 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 N LIG 1 -6.324 3.466 0.985 0.00 0.00 -0.181 NA ATOM 45 S LIG 1 -7.363 4.165 -0.156 0.00 0.00 +0.032 S ATOM 46 O LIG 1 -6.625 5.147 -0.912 0.00 0.00 -0.158 OA ATOM 47 O LIG 1 -8.138 3.119 -0.783 0.00 0.00 -0.158 OA ATOM 48 C LIG 1 -8.370 4.945 1.090 0.00 0.00 +0.186 C ATOM 49 C LIG 1 -8.335 3.944 2.239 0.00 0.00 +0.041 C ATOM 50 C LIG 1 -6.887 3.451 2.350 0.00 0.00 +0.110 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 12