REMARK Name = BDB038527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.037 0.628 -0.129 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.234 1.803 0.483 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -1.467 2.356 0.363 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.463 1.724 -0.374 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.206 0.503 -1.004 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -0.922 -0.039 -0.878 0.00 0.00 +0.052 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.473 -1.927 0.308 0.00 0.00 +0.018 A ATOM 8 C LIG 1 5.768 -0.756 1.050 0.00 0.00 +0.024 A ATOM 9 C LIG 1 4.801 0.243 1.275 0.00 0.00 +0.061 A ATOM 10 C LIG 1 3.536 0.033 0.736 0.00 0.00 -0.006 A ATOM 11 C LIG 1 2.312 0.894 0.800 0.00 0.00 +0.151 C ATOM 12 N LIG 1 1.338 0.123 0.043 0.00 0.00 -0.248 N ATOM 13 C LIG 1 1.857 -1.071 -0.429 0.00 0.00 +0.253 C ATOM 14 O LIG 1 1.346 -1.969 -1.072 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 3.258 -1.122 0.009 0.00 0.00 +0.043 A ATOM 16 C LIG 1 4.194 -2.114 -0.223 0.00 0.00 +0.024 A BRANCH 9 17 ATOM 17 C LIG 1 5.113 1.487 2.065 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.912 2.619 1.338 0.00 0.00 -0.166 F ATOM 19 F LIG 1 6.395 1.546 2.513 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.322 1.604 3.166 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 22 ATOM 21 C LIG 1 6.278 -4.175 -0.688 0.00 0.00 +0.091 C ATOM 22 C LIG 1 6.560 -2.934 0.119 0.00 0.00 +0.160 C ATOM 23 O LIG 1 7.662 -2.737 0.624 0.00 0.00 -0.292 OA ENDBRANCH 7 22 ENDBRANCH 1 12 BRANCH 5 24 ATOM 24 C LIG 1 -3.252 -0.190 -1.782 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -4.487 -0.595 -1.221 0.00 0.00 +0.027 A ATOM 26 C LIG 1 -5.461 -1.199 -2.034 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -5.217 -1.436 -3.386 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -3.999 -1.064 -3.942 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.029 -0.445 -3.150 0.00 0.00 +0.009 A BRANCH 25 30 ATOM 30 C LIG 1 -4.807 -0.407 0.193 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -4.229 -1.068 1.248 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -3.234 -2.106 1.214 0.00 0.00 +0.152 C ATOM 33 C LIG 1 -4.811 -0.574 2.375 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -5.710 0.323 2.048 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -5.718 0.418 0.675 0.00 0.00 -0.129 NA ENDBRANCH 25 30 ENDBRANCH 5 24 BRANCH 3 36 ATOM 36 C LIG 1 -1.745 3.663 1.065 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -0.714 4.768 1.052 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -1.975 4.920 0.256 0.00 0.00 +0.010 C ENDBRANCH 3 36 TORSDOF 6