REMARK Name = BDB047881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.183 -0.103 -0.722 0.00 0.00 +0.250 C ATOM 2 N LIG 1 0.730 -0.004 -1.749 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.977 -0.854 -2.236 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.761 0.867 -0.247 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.907 -2.682 -0.457 0.00 0.00 +0.090 C ATOM 6 C LIG 1 0.477 -2.494 -0.145 0.00 0.00 +0.147 A ATOM 7 C LIG 1 -0.420 -1.447 -0.240 0.00 0.00 +0.106 A ATOM 8 C LIG 1 -1.628 -1.982 0.302 0.00 0.00 +0.127 A ATOM 9 N LIG 1 -1.453 -3.255 0.692 0.00 0.00 -0.077 NA ATOM 10 O LIG 1 -0.146 -3.570 0.400 0.00 0.00 -0.359 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.926 -1.337 0.462 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -3.686 -0.885 -0.627 0.00 0.00 +0.051 A ATOM 13 CL LIG 1 -3.168 -1.080 -2.269 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -4.933 -0.281 -0.416 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -5.447 -0.131 0.881 0.00 0.00 -0.035 A ATOM 16 C LIG 1 -4.685 -0.579 1.967 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -3.441 -1.181 1.758 0.00 0.00 +0.012 A BRANCH 15 18 ATOM 18 C LIG 1 -6.794 0.516 1.102 0.00 0.00 +0.155 C BRANCH 18 19 ATOM 19 C LIG 1 -6.749 2.023 1.252 0.00 0.00 +0.309 C ATOM 20 O LIG 1 -5.750 2.723 1.202 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -7.981 2.555 1.457 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 -8.705 1.901 1.481 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 0.984 1.255 -2.440 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 C LIG 1 2.484 1.518 -2.614 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 3.020 2.335 -1.557 0.00 0.00 -0.488 OA BRANCH 25 26 ATOM 26 C LIG 1 3.513 1.608 -0.512 0.00 0.00 +0.151 A ATOM 27 C LIG 1 4.837 1.177 -0.434 0.00 0.00 +0.168 A ATOM 28 C LIG 1 5.321 0.499 0.695 0.00 0.00 +0.048 A ATOM 29 C LIG 1 4.468 0.266 1.786 0.00 0.00 +0.057 A ATOM 30 C LIG 1 3.145 0.732 1.721 0.00 0.00 +0.016 A ATOM 31 C LIG 1 2.681 1.415 0.592 0.00 0.00 +0.048 A BRANCH 29 32 ATOM 32 C LIG 1 4.957 -0.492 2.998 0.00 0.00 +0.417 C ATOM 33 F LIG 1 4.753 -1.832 2.872 0.00 0.00 -0.166 F ATOM 34 F LIG 1 6.291 -0.335 3.220 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.337 -0.121 4.151 0.00 0.00 -0.166 F ENDBRANCH 29 32 BRANCH 27 36 ATOM 36 N LIG 1 5.770 1.455 -1.508 0.00 0.00 +0.060 N ATOM 37 O LIG 1 5.528 0.961 -2.617 0.00 0.00 -0.126 OA ATOM 38 O LIG 1 6.775 2.118 -1.219 0.00 0.00 -0.126 OA ENDBRANCH 27 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11