REMARK Name = BDB056358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.049 -0.860 0.599 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.183 -0.512 -0.621 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.592 -0.717 -1.770 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.136 -0.119 -0.368 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.432 1.182 0.222 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.451 2.000 0.848 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.791 3.282 1.325 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.079 3.786 1.186 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.049 3.003 0.586 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.853 1.524 1.151 0.00 0.00 -0.267 N ATOM 11 C LIG 1 2.051 2.185 0.883 0.00 0.00 +0.220 C ATOM 12 O LIG 1 3.134 1.748 1.284 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.729 1.723 0.119 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.900 0.171 1.705 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.370 -1.659 0.936 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.438 -1.011 0.162 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.736 -0.448 -0.626 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.056 -2.212 1.992 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.834 -1.580 0.424 0.00 0.00 +0.137 C ATOM 20 C LIG 1 4.968 -1.865 -1.072 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 5.583 -3.865 0.989 0.00 0.00 +0.101 C ATOM 22 N LIG 1 5.721 -2.437 1.254 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.445 -2.275 2.228 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -2.114 -0.767 -1.259 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.334 -1.395 -0.581 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.648 -1.232 -1.142 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -5.756 -1.802 -0.461 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -7.063 -1.647 -0.953 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -7.300 -0.944 -2.128 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -6.242 -0.391 -2.831 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -9.065 -0.749 -2.773 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.554 -2.534 0.711 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -4.273 -2.743 1.214 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -4.938 -0.536 -2.345 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -3.161 -2.202 0.570 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -1.872 -2.417 0.989 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -1.662 -3.367 2.029 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 2.000 3.446 0.021 0.00 0.00 +0.099 C BRANCH 38 39 ATOM 39 C LIG 1 3.326 3.729 -0.710 0.00 0.00 -0.008 C ATOM 40 C LIG 1 3.591 2.692 -1.805 0.00 0.00 +0.008 C ATOM 41 C LIG 1 3.296 5.131 -1.323 0.00 0.00 +0.008 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8