REMARK Name = BDB038410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.536 -2.429 0.987 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.200 -2.308 0.875 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.694 -1.406 0.004 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.516 -0.625 -0.796 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.904 -0.752 -0.692 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.411 -1.686 0.212 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.292 -1.287 -0.036 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.459 -0.342 -0.718 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.111 0.600 -1.407 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.868 -0.640 -0.431 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.001 0.007 -0.887 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.249 -0.469 -0.460 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.309 -1.574 0.423 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.144 -2.219 0.885 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.922 -1.730 0.434 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.532 -2.194 0.743 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.211 -3.399 1.817 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.467 -3.675 2.262 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.757 -4.542 1.232 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.449 -3.221 2.931 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.519 0.212 -0.932 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.660 1.509 -0.271 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.731 1.341 0.732 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.809 2.313 -0.699 0.00 0.00 +0.088 C ATOM 25 C LIG 1 8.226 1.741 -0.525 0.00 0.00 +0.183 C ATOM 26 F LIG 1 8.346 0.551 -1.176 0.00 0.00 -0.244 F ATOM 27 C LIG 1 9.093 2.763 -1.244 0.00 0.00 +0.038 C ATOM 28 C LIG 1 8.238 3.267 -2.411 0.00 0.00 +0.004 C ATOM 29 C LIG 1 6.814 2.748 -2.168 0.00 0.00 +0.021 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 30 ATOM 30 C LIG 1 -4.805 0.094 -1.492 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.641 1.072 -0.906 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.515 1.821 -1.712 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -6.549 1.632 -3.098 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -5.715 0.681 -3.683 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.855 -0.080 -2.887 0.00 0.00 +0.010 A BRANCH 31 36 ATOM 36 C LIG 1 -5.642 1.331 0.532 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -4.643 1.941 1.250 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -3.391 2.478 0.785 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -5.062 1.959 2.547 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -6.246 1.401 2.635 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -6.623 1.028 1.365 0.00 0.00 -0.129 NA ENDBRANCH 31 36 BRANCH 33 42 ATOM 42 C LIG 1 -7.433 2.414 -3.911 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -8.140 3.055 -4.572 0.00 0.00 -0.191 NA ENDBRANCH 33 42 ENDBRANCH 5 30 BRANCH 1 44 ATOM 44 N LIG 1 -3.983 -3.370 1.915 0.00 0.00 -0.329 N ATOM 45 H LIG 1 -3.134 -3.737 2.343 0.00 0.00 +0.147 HD BRANCH 44 47 ATOM 46 C LIG 1 -5.240 -3.939 3.917 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -4.915 -2.843 2.912 0.00 0.00 +0.099 C ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 10