REMARK Name = BDB033905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.761 1.516 -0.546 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.619 1.388 -2.087 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.715 -0.054 -2.607 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.611 -0.097 -4.131 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.271 0.880 -4.683 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.284 1.313 -3.784 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.652 2.078 -2.627 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 2.855 2.791 -0.243 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.166 1.608 -0.161 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.625 0.764 0.194 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.314 3.831 -0.630 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 4.354 2.761 0.126 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 6.180 4.407 -0.252 0.00 0.00 +0.213 C ATOM 14 N LIG 1 4.841 4.130 -0.105 0.00 0.00 -0.304 N ATOM 15 H LIG 1 4.156 4.777 -0.491 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 7.057 3.568 -0.072 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 7.922 6.151 -0.770 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.442 5.845 -0.647 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 4.585 2.323 1.578 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 4.805 0.842 1.667 0.00 0.00 +0.082 A ATOM 21 S LIG 1 6.138 0.213 2.546 0.00 0.00 -0.072 S ATOM 22 C LIG 1 5.673 -1.388 2.114 0.00 0.00 +0.039 A ATOM 23 C LIG 1 4.508 -1.329 1.346 0.00 0.00 +0.078 A ATOM 24 C LIG 1 3.931 -2.533 0.898 0.00 0.00 +0.029 A ATOM 25 C LIG 1 4.540 -3.756 1.208 0.00 0.00 +0.005 A ATOM 26 C LIG 1 5.720 -3.800 1.955 0.00 0.00 -0.049 A ATOM 27 C LIG 1 6.351 -5.120 2.301 0.00 0.00 +0.044 C ATOM 28 C LIG 1 6.290 -2.609 2.434 0.00 0.00 +0.020 A ATOM 29 N LIG 1 4.026 -0.051 1.094 0.00 0.00 -0.244 NA ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 C LIG 1 0.101 0.343 0.214 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -1.268 0.424 0.305 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.759 1.185 -0.154 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 0.734 -0.621 0.639 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.099 -0.711 0.683 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -3.352 -0.668 -0.212 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -4.156 -1.783 -0.141 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -3.752 -2.627 0.243 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.604 0.310 -0.917 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.312 -1.948 -1.017 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -4.962 -2.845 -2.176 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -5.452 -4.152 -2.244 0.00 0.00 +0.125 A ATOM 42 C LIG 1 -5.155 -4.957 -3.345 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.337 -4.478 -4.366 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.819 -3.190 -4.298 0.00 0.00 +0.001 A ATOM 45 O LIG 1 -6.244 -4.724 -1.284 0.00 0.00 -0.492 OA ATOM 46 C LIG 1 -6.319 -4.015 -0.048 0.00 0.00 +0.231 C ATOM 47 C LIG 1 -4.139 -2.372 -3.212 0.00 0.00 +0.009 A ATOM 48 C LIG 1 -6.497 -2.521 -0.243 0.00 0.00 +0.068 C ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 49 ATOM 49 C LIG 1 -2.414 -0.757 2.184 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 -3.483 0.227 2.713 0.00 0.00 -0.006 C ATOM 51 C LIG 1 -3.825 -0.116 4.181 0.00 0.00 +0.019 C ATOM 52 C LIG 1 -4.292 1.093 4.999 0.00 0.00 +0.081 C ATOM 53 N LIG 1 -5.055 2.029 4.183 0.00 0.00 -0.316 NA ATOM 54 H LIG 1 -5.839 1.534 3.756 0.00 0.00 +0.122 HD ATOM 55 C LIG 1 -4.222 2.613 3.126 0.00 0.00 +0.081 C ATOM 56 C LIG 1 -3.092 1.705 2.618 0.00 0.00 +0.019 C ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 31 34 ENDBRANCH 1 30 TORSDOF 13