REMARK Name = BDB006219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.078 -1.136 0.607 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.352 -0.257 -0.385 0.00 0.00 +0.146 C ATOM 3 C LIG 1 -1.070 -0.652 -0.175 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.138 -1.601 0.833 0.00 0.00 +0.154 A ATOM 5 N LIG 1 -2.359 -2.049 1.070 0.00 0.00 -0.161 NA ATOM 6 N LIG 1 -3.142 -1.342 0.202 0.00 0.00 -0.232 N ATOM 7 C LIG 1 -2.358 -0.542 -0.664 0.00 0.00 +0.054 A ATOM 8 C LIG 1 0.163 -1.926 1.365 0.00 0.00 +0.272 C ATOM 9 O LIG 1 0.374 -2.719 2.268 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 4.673 -0.414 0.082 0.00 0.00 -0.310 N ATOM 11 C LIG 1 5.346 -1.232 0.994 0.00 0.00 +0.270 A ATOM 12 O LIG 1 6.570 -1.271 1.102 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 4.461 -2.099 1.828 0.00 0.00 +0.107 A ATOM 14 CL LIG 1 5.201 -3.156 2.971 0.00 0.00 -0.078 Cl ATOM 15 C LIG 1 3.129 -2.054 1.682 0.00 0.00 +0.050 A ATOM 16 C LIG 1 2.475 -1.172 0.724 0.00 0.00 +0.055 A ATOM 17 C LIG 1 3.290 -0.405 -0.028 0.00 0.00 +0.112 A BRANCH 10 18 ATOM 18 C LIG 1 5.458 0.541 -0.709 0.00 0.00 +0.153 C BRANCH 18 19 ATOM 19 C LIG 1 5.421 1.967 -0.134 0.00 0.00 +0.181 C BRANCH 19 21 ATOM 20 C LIG 1 7.265 2.031 1.371 0.00 0.00 +0.194 C ATOM 21 O LIG 1 5.851 2.040 1.225 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 16 BRANCH 2 22 ATOM 22 C LIG 1 0.448 1.234 -0.070 0.00 0.00 -0.019 A ATOM 23 C LIG 1 0.827 2.190 -1.049 0.00 0.00 -0.044 A ATOM 24 C LIG 1 1.120 1.835 -2.485 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.899 3.552 -0.695 0.00 0.00 +0.023 A ATOM 26 C LIG 1 0.627 3.971 0.605 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 0.727 5.642 1.003 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.276 3.047 1.577 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.189 1.695 1.243 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 30 ATOM 30 C LIG 1 -4.559 -1.420 0.320 0.00 0.00 +0.107 A ATOM 31 C LIG 1 -5.198 -2.631 0.629 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -6.592 -2.677 0.757 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -7.350 -1.515 0.623 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.720 -0.304 0.349 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.331 -0.255 0.197 0.00 0.00 +0.031 A BRANCH 31 36 ATOM 36 O LIG 1 -4.510 -3.816 0.662 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -4.406 -4.304 2.001 0.00 0.00 +0.277 C ENDBRANCH 31 36 ENDBRANCH 6 30 BRANCH 7 38 ATOM 38 C LIG 1 -2.906 0.116 -1.905 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -2.834 1.639 -1.836 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -2.204 -0.416 -3.158 0.00 0.00 +0.014 C ENDBRANCH 7 38 TORSDOF 8