REMARK Name = BDB009934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.968 0.556 0.381 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.927 1.462 0.560 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.060 2.497 1.467 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.054 3.281 1.495 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -0.892 2.767 0.614 0.00 0.00 +0.144 A ATOM 6 N LIG 1 2.150 2.712 2.215 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 3.119 1.817 1.976 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.320 1.660 0.003 0.00 0.00 -0.315 N ATOM 9 N LIG 1 3.077 0.775 1.112 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.198 3.357 0.307 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -3.378 2.603 0.309 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.609 3.206 0.022 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -6.012 2.196 0.027 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -4.673 4.575 -0.255 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 -6.156 5.380 -0.622 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -3.504 5.338 -0.235 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -2.277 4.733 0.050 0.00 0.00 +0.013 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 1.890 -0.519 -0.502 0.00 0.00 -0.324 N ATOM 19 H LIG 1 0.992 -0.982 -0.407 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 4.165 -0.999 -1.310 0.00 0.00 +0.028 C ATOM 21 C LIG 1 2.986 -1.490 -0.470 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 2.448 -2.778 -1.056 0.00 0.00 +0.009 C ATOM 23 C LIG 1 1.580 -3.692 -0.223 0.00 0.00 +0.005 C ATOM 24 C LIG 1 2.976 -4.113 -0.592 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 C LIG 1 4.403 1.961 2.751 0.00 0.00 +0.375 C ATOM 26 O LIG 1 5.382 1.234 2.682 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 4.411 3.021 3.592 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 5.292 2.985 4.016 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 -0.857 0.939 -1.145 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.411 -0.435 -0.823 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.621 -1.323 -1.890 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.123 -2.608 -1.668 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.431 -3.039 -0.371 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.243 -2.149 0.694 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.740 -0.863 0.472 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.982 -4.425 -0.140 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -2.863 -4.845 1.150 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.306 -4.513 -0.445 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.358 -5.370 -0.897 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9