REMARK Name = BDB043744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.484 0.180 0.652 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.889 0.594 0.150 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.727 1.417 0.732 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.792 -0.169 -0.147 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.795 -1.047 -1.011 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.180 0.505 -0.552 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 4.293 0.832 0.485 0.00 0.00 +0.146 C BRANCH 7 8 ATOM 8 O LIG 1 4.131 2.177 0.972 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.355 2.165 1.566 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.734 0.683 0.021 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 P LIG 1 6.269 -1.005 -0.161 0.00 0.00 +0.335 P ATOM 12 O LIG 1 5.356 -1.913 -0.923 0.00 0.00 -0.258 OA BRANCH 11 14 ATOM 13 C LIG 1 8.737 -0.111 -0.163 0.00 0.00 +0.204 C ATOM 14 O LIG 1 7.768 -0.948 -0.759 0.00 0.00 -0.311 OA ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 O LIG 1 6.507 -1.497 1.361 0.00 0.00 -0.311 OA ATOM 16 C LIG 1 6.861 -2.856 1.540 0.00 0.00 +0.204 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.121 1.443 -1.784 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 C LIG 1 4.181 1.239 -2.840 0.00 0.00 -0.046 A ATOM 19 C LIG 1 4.965 2.320 -3.273 0.00 0.00 +0.004 A ATOM 20 C LIG 1 5.950 2.138 -4.246 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.154 0.878 -4.805 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.367 -0.197 -4.400 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.379 -0.016 -3.430 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.480 -0.828 0.270 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.145 -1.564 -0.346 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.828 -0.590 0.403 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -3.259 0.403 0.988 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.744 -1.662 -0.227 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -5.121 -1.394 0.172 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -5.479 -0.467 -0.029 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.635 -1.920 1.317 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.144 -2.846 1.944 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.759 -1.242 1.638 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.506 -1.570 2.837 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -8.061 -2.998 2.775 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.684 -0.585 2.845 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.664 -1.338 4.096 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.592 -1.746 -1.756 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.904 -0.472 -2.507 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -2.881 0.430 -2.835 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -3.172 1.612 -3.518 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.485 1.903 -3.883 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.509 1.011 -3.568 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.221 -0.171 -2.885 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.235 0.194 2.168 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.143 1.548 2.683 0.00 0.00 +0.061 A ATOM 47 N LIG 1 1.289 2.195 2.254 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 1.304 3.341 2.903 0.00 0.00 +0.196 A ATOM 49 N LIG 1 0.224 3.467 3.727 0.00 0.00 -0.351 N ATOM 50 H LIG 1 0.017 4.257 4.321 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -0.525 2.331 3.598 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19