REMARK Name = BDB038348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.506 2.223 -0.842 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.256 1.746 -0.713 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.017 0.652 0.031 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.058 -0.023 0.662 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -2.373 0.441 0.528 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -2.579 1.601 -0.222 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.315 0.200 0.151 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.411 0.785 -0.484 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.506 1.713 -1.265 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.594 0.030 -0.049 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.919 0.226 -0.397 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.881 -0.630 0.157 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.465 -1.671 1.024 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.112 -1.857 1.370 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.186 -0.980 0.815 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.703 -0.918 0.988 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.676 -2.954 2.301 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.746 -3.769 1.727 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.681 -3.768 2.719 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.085 -2.467 3.428 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 7.330 -0.460 -0.227 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 8.183 -0.943 0.802 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 9.094 -0.747 0.523 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 C LIG 1 -3.500 -0.276 1.159 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -4.613 -0.760 0.428 0.00 0.00 +0.027 A ATOM 26 C LIG 1 -5.671 -1.393 1.104 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -5.631 -1.577 2.485 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.537 -1.120 3.210 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.487 -0.473 2.555 0.00 0.00 +0.009 A BRANCH 25 30 ATOM 30 C LIG 1 -4.734 -0.616 -1.023 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -3.953 -1.228 -1.972 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -2.889 -2.176 -1.781 0.00 0.00 +0.152 C ATOM 33 C LIG 1 -4.405 -0.793 -3.181 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -5.420 0.018 -3.003 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -5.638 0.117 -1.649 0.00 0.00 -0.129 NA ENDBRANCH 25 30 ENDBRANCH 5 24 BRANCH 1 36 ATOM 36 N LIG 1 -1.755 3.395 -1.576 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -2.518 3.216 -2.225 0.00 0.00 +0.147 HD BRANCH 36 39 ATOM 38 C LIG 1 0.216 4.847 -1.304 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -0.595 3.977 -2.252 0.00 0.00 +0.099 C ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 8