REMARK Name = BDB010458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.733 -1.944 0.950 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -1.772 -2.873 0.810 0.00 0.00 -0.202 NA ATOM 3 C LIG 1 -0.547 -2.328 0.807 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.603 -3.051 0.707 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.590 -2.176 0.757 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.085 -0.893 0.913 0.00 0.00 -0.315 N ATOM 7 C LIG 1 -0.293 -0.972 0.914 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -1.349 -0.068 1.022 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.579 -0.607 1.054 0.00 0.00 -0.206 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.009 -2.542 0.724 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.897 -1.978 -0.202 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.255 -2.329 -0.203 0.00 0.00 -0.050 A ATOM 13 C LIG 1 6.189 -1.740 -1.219 0.00 0.00 +0.044 C ATOM 14 C LIG 1 5.713 -3.285 0.710 0.00 0.00 +0.003 A ATOM 15 C LIG 1 4.833 -3.870 1.619 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.487 -3.503 1.623 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 17 C LIG 1 -5.517 -4.525 0.776 0.00 0.00 +0.128 C ATOM 18 N LIG 1 -4.250 -3.856 0.895 0.00 0.00 -0.312 N ATOM 19 H LIG 1 -3.385 -4.369 0.742 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -4.151 -2.474 0.968 0.00 0.00 +0.281 C ATOM 21 O LIG 1 -5.132 -1.739 1.029 0.00 0.00 -0.267 OA ENDBRANCH 1 20 BRANCH 8 22 ATOM 22 N LIG 1 -1.163 1.302 1.106 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -0.369 1.612 0.559 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.286 2.247 0.993 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.272 2.128 2.151 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -2.924 2.254 -0.402 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.087 1.301 -0.810 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.616 2.447 -1.696 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.901 3.420 -0.736 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 6 30 ATOM 30 C LIG 1 1.872 0.299 1.204 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 2.058 1.242 0.031 0.00 0.00 -0.028 A ATOM 32 C LIG 1 1.676 0.946 -1.286 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.874 1.873 -2.314 0.00 0.00 +0.013 A ATOM 34 C LIG 1 2.470 3.114 -2.055 0.00 0.00 +0.055 A ATOM 35 C LIG 1 2.851 3.415 -0.742 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.652 2.489 0.285 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 2.662 4.121 -3.163 0.00 0.00 +0.417 C ATOM 38 F LIG 1 1.582 4.935 -3.313 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.870 3.544 -4.380 0.00 0.00 -0.166 F ATOM 40 F LIG 1 3.727 4.945 -2.957 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 8