REMARK Name = BDB038454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.647 2.091 -1.277 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.541 1.536 -0.979 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.628 0.560 -0.059 0.00 0.00 +0.131 A ATOM 4 C LIG 1 0.510 0.087 0.587 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.764 0.632 0.282 0.00 0.00 -0.011 A ATOM 6 C LIG 1 1.811 1.669 -0.653 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.900 0.023 0.231 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -3.083 0.399 -0.406 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -3.310 1.172 -1.318 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -4.162 -0.368 0.233 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.517 -0.349 -0.041 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -6.339 -1.183 0.717 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.795 -2.008 1.719 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.413 -2.018 1.987 0.00 0.00 +0.060 A ATOM 15 C LIG 1 -3.609 -1.177 1.220 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -2.130 -0.966 1.266 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -3.817 -2.894 3.054 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.722 -3.679 3.697 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -2.871 -3.738 2.553 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.186 -2.170 4.019 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 5 21 ATOM 21 C LIG 1 2.993 0.126 0.927 0.00 0.00 -0.007 A ATOM 22 C LIG 1 4.097 -0.379 0.195 0.00 0.00 +0.028 A ATOM 23 C LIG 1 5.253 -0.804 0.873 0.00 0.00 +0.032 A ATOM 24 C LIG 1 5.314 -0.760 2.262 0.00 0.00 +0.042 A ATOM 25 CL LIG 1 6.729 -1.299 3.076 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 4.235 -0.282 2.996 0.00 0.00 +0.020 A ATOM 27 C LIG 1 3.087 0.160 2.333 0.00 0.00 +0.010 A BRANCH 22 28 ATOM 28 C LIG 1 4.111 -0.456 -1.266 0.00 0.00 +0.164 A ATOM 29 N LIG 1 3.333 -1.269 -2.053 0.00 0.00 -0.317 N ATOM 30 C LIG 1 2.374 -2.260 -1.645 0.00 0.00 +0.152 C ATOM 31 C LIG 1 3.668 -0.989 -3.343 0.00 0.00 +0.225 A ATOM 32 N LIG 1 4.612 -0.080 -3.363 0.00 0.00 -0.138 NA ATOM 33 N LIG 1 4.902 0.244 -2.059 0.00 0.00 -0.129 NA ENDBRANCH 22 28 ENDBRANCH 5 21 BRANCH 1 34 ATOM 34 N LIG 1 0.735 3.147 -2.200 0.00 0.00 -0.329 N ATOM 35 H LIG 1 1.467 2.931 -2.872 0.00 0.00 +0.147 HD BRANCH 34 37 ATOM 36 C LIG 1 -1.345 4.451 -2.000 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -0.516 3.513 -2.864 0.00 0.00 +0.099 C ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 6