REMARK Name = BDB027018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.048 1.739 -0.122 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.025 0.512 -0.261 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.187 -0.320 -0.243 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.535 0.118 -0.005 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.363 -0.999 -0.084 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.752 -0.931 0.100 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -5.354 0.313 0.383 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.524 1.444 0.452 0.00 0.00 +0.011 A ATOM 9 N LIG 1 -2.565 -2.079 -0.368 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -2.904 -3.023 -0.497 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -3.134 1.363 0.266 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -1.255 -1.687 -0.460 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -6.818 0.401 0.589 0.00 0.00 +0.074 A ATOM 14 N LIG 1 -7.563 -0.502 -0.090 0.00 0.00 -0.235 NA ATOM 15 C LIG 1 -8.892 -0.439 0.075 0.00 0.00 +0.221 A ATOM 16 N LIG 1 -9.550 0.426 0.858 0.00 0.00 -0.244 NA ATOM 17 C LIG 1 -8.779 1.300 1.525 0.00 0.00 +0.114 A ATOM 18 C LIG 1 -7.405 1.333 1.428 0.00 0.00 +0.048 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 1.403 -0.177 -0.467 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 1.665 -0.518 -1.928 0.00 0.00 -0.023 A ATOM 21 C LIG 1 2.332 -1.713 -2.250 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.596 -2.048 -3.579 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.208 -1.188 -4.605 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.566 0.010 -4.302 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.303 0.349 -2.973 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 2.511 0.679 0.029 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.350 1.621 -0.335 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 2.564 0.734 1.495 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 3.777 1.541 1.988 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 5.082 0.781 1.900 0.00 0.00 -0.046 A ATOM 31 C LIG 1 5.629 0.174 3.040 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.829 -0.536 2.957 0.00 0.00 +0.020 A ATOM 33 C LIG 1 7.486 -0.645 1.734 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 8.963 -1.524 1.632 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.954 -0.051 0.592 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.755 0.660 0.676 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8