REMARK Name = BDB020719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.423 -1.592 0.830 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.268 -0.486 0.143 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.464 0.834 0.139 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.475 -0.731 -0.446 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.977 -2.064 -0.409 0.00 0.00 -0.317 N ATOM 6 C LIG 1 -1.303 -3.121 0.211 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.033 -4.282 0.058 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.184 -3.935 -0.660 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 -4.536 -5.139 -1.136 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 -3.144 -2.593 -0.933 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -0.073 -2.843 0.858 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 2.767 -2.052 1.014 0.00 0.00 -0.307 N ATOM 13 H LIG 1 2.648 -2.528 0.126 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 1.705 -1.384 1.567 0.00 0.00 +0.245 C ATOM 15 O LIG 1 1.774 -0.639 2.537 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 4.127 -1.828 1.449 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 6.626 1.961 -2.191 0.00 0.00 +0.063 C ATOM 18 C LIG 1 5.973 1.063 -1.186 0.00 0.00 +0.016 A ATOM 19 N LIG 1 5.699 -0.223 -1.578 0.00 0.00 -0.326 N ATOM 20 H LIG 1 5.932 -0.529 -2.515 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 5.097 -1.164 -0.785 0.00 0.00 +0.254 A ATOM 22 O LIG 1 4.849 -2.291 -1.207 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 4.741 -0.744 0.611 0.00 0.00 +0.037 A ATOM 24 C LIG 1 5.017 0.525 0.992 0.00 0.00 -0.039 A ATOM 25 C LIG 1 4.720 1.118 2.342 0.00 0.00 +0.044 C ATOM 26 C LIG 1 5.646 1.448 0.056 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 -2.301 0.365 -1.145 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -2.193 0.145 -2.669 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 N LIG 1 -3.692 0.493 -0.635 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 -3.728 0.645 0.834 0.00 0.00 +0.086 C ATOM 31 C LIG 1 -5.090 1.119 1.331 0.00 0.00 +0.034 C ATOM 32 C LIG 1 -5.414 2.516 0.789 0.00 0.00 +0.094 C ATOM 33 C LIG 1 -4.723 2.779 -0.555 0.00 0.00 +0.034 C ATOM 34 C LIG 1 -4.524 1.482 -1.338 0.00 0.00 +0.086 C BRANCH 32 35 ATOM 35 C LIG 1 -6.873 2.690 0.672 0.00 0.00 +0.066 C ATOM 36 N LIG 1 -8.020 2.838 0.574 0.00 0.00 -0.196 NA ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 6