REMARK Name = BDB042394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.501 0.849 -0.374 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.930 -0.370 0.068 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.546 -0.461 0.266 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.698 0.626 0.000 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -1.276 1.819 -0.461 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.658 1.932 -0.645 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.401 3.097 -2.217 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.550 1.830 -1.505 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -7.104 1.939 -0.096 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.571 2.028 0.107 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.907 0.890 -0.565 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.258 0.798 -2.002 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.797 0.740 -2.170 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.756 0.519 0.205 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.659 0.832 -0.821 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.041 0.727 -0.624 0.00 0.00 +0.024 A ATOM 17 C LIG 1 3.559 0.308 0.607 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.670 -0.004 1.634 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.287 0.098 1.433 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 4.962 0.232 0.721 0.00 0.00 -0.285 N ATOM 21 H LIG 1 5.482 0.481 -0.110 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 5.701 -0.159 1.824 0.00 0.00 +0.220 C ATOM 23 O LIG 1 5.252 -0.515 2.909 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 7.215 -0.120 1.602 0.00 0.00 +0.075 C ATOM 25 C LIG 1 7.703 1.300 1.297 0.00 0.00 +0.013 C ATOM 26 C LIG 1 9.228 1.366 1.204 0.00 0.00 +0.001 C ATOM 27 C LIG 1 9.859 0.114 0.592 0.00 0.00 +0.000 C ATOM 28 C LIG 1 8.876 -0.662 -0.275 0.00 0.00 +0.001 C ATOM 29 C LIG 1 7.666 -1.133 0.535 0.00 0.00 +0.013 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.819 -1.433 0.379 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -4.750 -1.143 0.065 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.645 -2.819 0.123 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -4.674 -3.672 0.535 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -4.483 -4.996 0.160 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -5.679 -6.196 0.487 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -3.388 -5.494 -0.441 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -2.449 -4.588 -0.714 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.521 -3.275 -0.466 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -5.886 -3.168 1.070 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -6.410 -3.879 1.578 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -5.720 -2.334 1.634 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 30 TORSDOF 7