REMARK Name = BDB009978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.776 0.009 0.453 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.796 -0.957 0.665 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.961 -1.889 1.678 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.083 -2.761 1.735 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -0.923 -2.379 0.796 0.00 0.00 +0.144 A ATOM 6 N LIG 1 2.015 -1.932 2.505 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.893 -0.950 2.268 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.444 -1.255 0.139 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.818 -0.002 1.306 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.207 -3.024 0.539 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -3.253 -2.873 1.457 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.494 -3.473 1.221 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -5.748 -3.209 2.379 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -4.687 -4.245 0.070 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 -6.193 -5.007 -0.295 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -3.636 -4.417 -0.836 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -2.399 -3.812 -0.601 0.00 0.00 +0.013 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 1.706 0.956 -0.563 0.00 0.00 -0.324 N ATOM 19 H LIG 1 1.477 0.527 -1.452 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 2.262 3.154 -1.388 0.00 0.00 +0.028 C ATOM 21 C LIG 1 2.818 1.913 -0.686 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 4.004 1.286 -1.432 0.00 0.00 +0.009 C ATOM 23 C LIG 1 5.212 2.166 -1.867 0.00 0.00 +0.005 C ATOM 24 C LIG 1 5.383 1.203 -3.062 0.00 0.00 +0.001 C ATOM 25 C LIG 1 3.878 0.884 -2.931 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 4.114 -0.881 3.147 0.00 0.00 +0.375 C ATOM 27 O LIG 1 5.027 -0.075 3.064 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 4.145 -1.836 4.105 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 4.978 -1.666 4.590 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -1.178 -0.503 -0.870 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -2.215 0.409 -0.261 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.835 1.529 0.493 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.798 2.366 1.061 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -4.163 2.103 0.889 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -4.545 0.992 0.124 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -3.582 0.156 -0.448 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -5.214 3.006 1.488 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -5.878 3.725 0.540 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.713 3.919 2.366 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -6.170 2.317 2.172 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9