REMARK Name = BDB034251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.173 2.853 -0.342 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.080 1.954 0.149 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.037 1.372 -0.690 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.948 0.500 -0.119 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.073 -0.250 -0.748 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -4.588 -1.042 0.362 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -3.979 -0.712 1.565 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.252 -1.119 2.677 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.907 0.238 1.251 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.986 0.822 2.100 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.064 1.702 1.532 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -5.843 -1.783 0.310 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.067 -0.859 0.199 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -7.037 0.359 0.358 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.251 -1.489 -0.112 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -9.049 -0.872 -0.200 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -8.374 -2.683 -0.776 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -9.420 -2.992 -1.339 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.167 -3.593 -0.761 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -5.876 -2.792 -0.834 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 2.226 2.362 -0.472 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.831 2.226 -1.167 0.00 0.00 +0.190 C ATOM 23 C LIG 1 0.825 2.959 -2.511 0.00 0.00 +0.046 C ATOM 24 C LIG 1 1.821 2.359 -3.500 0.00 0.00 +0.004 C ATOM 25 C LIG 1 3.018 1.694 -2.824 0.00 0.00 +0.002 C ATOM 26 C LIG 1 3.381 2.376 -1.508 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 3.497 0.018 1.669 0.00 0.00 +0.047 C ATOM 28 C LIG 1 2.744 0.036 0.304 0.00 0.00 +0.094 C ATOM 29 N LIG 1 2.296 1.399 0.645 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 3.471 1.570 1.523 0.00 0.00 +0.094 C BRANCH 27 35 ATOM 31 C LIG 1 7.360 -2.152 2.006 0.00 0.00 +0.087 A ATOM 32 C LIG 1 6.291 -2.456 2.838 0.00 0.00 +0.141 A ATOM 33 F LIG 1 6.401 -3.418 3.765 0.00 0.00 -0.204 F ATOM 34 C LIG 1 5.081 -1.769 2.728 0.00 0.00 +0.043 A ATOM 35 C LIG 1 4.887 -0.746 1.777 0.00 0.00 -0.039 A ATOM 36 C LIG 1 5.990 -0.460 0.944 0.00 0.00 +0.005 A ATOM 37 C LIG 1 7.208 -1.145 1.052 0.00 0.00 +0.022 A BRANCH 31 39 ATOM 38 N LIG 1 9.614 -3.416 2.189 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 8.596 -2.860 2.124 0.00 0.00 +0.102 C ENDBRANCH 31 39 ENDBRANCH 27 35 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6