REMARK Name = BDB014349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.748 0.347 -0.481 0.00 0.00 -0.338 N ATOM 2 C LIG 1 1.069 1.630 -0.046 0.00 0.00 +0.094 A ATOM 3 C LIG 1 2.373 1.562 0.436 0.00 0.00 +0.094 A ATOM 4 N LIG 1 3.018 2.592 1.015 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 2.288 3.708 1.078 0.00 0.00 +0.240 A ATOM 6 N LIG 1 1.026 3.899 0.616 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 2.872 0.273 0.184 0.00 0.00 +0.054 A ATOM 8 C LIG 1 0.398 2.856 0.022 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.880 -0.463 -0.441 0.00 0.00 +0.060 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.922 3.148 -0.512 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -2.012 3.406 0.331 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.260 3.687 -0.216 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -4.612 3.973 0.801 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -3.386 3.720 -1.595 0.00 0.00 +0.130 A ATOM 15 N LIG 1 -2.357 3.498 -2.446 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -1.151 3.235 -1.885 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 5 17 ATOM 17 C LIG 1 2.907 4.920 1.724 0.00 0.00 +0.374 C ATOM 18 O LIG 1 4.014 4.983 2.228 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.048 5.978 1.680 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.216 5.710 1.224 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 9 21 ATOM 21 C LIG 1 1.923 -1.871 -0.989 0.00 0.00 +0.245 C ATOM 22 F LIG 1 1.385 -1.882 -2.245 0.00 0.00 -0.234 F BRANCH 21 23 ATOM 23 C LIG 1 3.294 -2.503 -0.960 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.190 -2.300 -2.013 0.00 0.00 +0.130 A ATOM 25 F LIG 1 3.838 -1.544 -3.062 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.465 -2.860 -1.995 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.865 -3.636 -0.909 0.00 0.00 +0.003 A ATOM 28 C LIG 1 4.989 -3.845 0.155 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.711 -3.281 0.134 0.00 0.00 +0.009 A ENDBRANCH 21 23 ENDBRANCH 9 21 BRANCH 1 30 ATOM 30 C LIG 1 -0.585 -0.103 -0.881 0.00 0.00 +0.125 C BRANCH 30 35 ATOM 31 C LIG 1 -4.849 -2.373 1.823 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -3.498 -2.471 1.113 0.00 0.00 -0.014 C ATOM 33 C LIG 1 -2.381 -1.923 2.019 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -1.187 -1.450 1.198 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -1.567 -0.255 0.301 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.024 -0.344 -0.199 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.532 -1.781 -0.263 0.00 0.00 +0.003 C ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 7