REMARK Name = BDB034248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.067 0.392 -0.906 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.137 -0.099 -0.209 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.298 0.681 -0.323 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.444 0.273 0.336 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.795 0.906 0.384 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -5.533 0.005 1.262 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -4.775 -1.087 1.654 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -5.131 -2.050 2.305 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.435 -0.897 1.091 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.315 -1.696 1.210 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.153 -1.286 0.547 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -6.976 0.068 1.470 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.550 1.487 1.615 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.882 2.480 1.895 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.911 1.601 1.446 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -9.283 2.537 1.538 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -9.754 0.690 0.862 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -10.902 0.998 0.554 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -9.207 -0.701 0.658 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -7.719 -0.667 0.352 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 2.260 1.025 -0.855 0.00 0.00 +0.097 C ATOM 22 C LIG 1 1.246 -0.136 -0.633 0.00 0.00 +0.190 C ATOM 23 C LIG 1 1.530 -1.336 -1.558 0.00 0.00 +0.046 C ATOM 24 C LIG 1 2.229 -0.967 -2.870 0.00 0.00 +0.004 C ATOM 25 C LIG 1 1.857 0.426 -3.351 0.00 0.00 +0.002 C ATOM 26 C LIG 1 2.159 1.519 -2.321 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 5.188 1.121 0.817 0.00 0.00 +0.050 C ATOM 28 C LIG 1 3.822 0.397 0.928 0.00 0.00 +0.094 C ATOM 29 N LIG 1 3.642 0.599 -0.535 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 4.567 1.761 -0.451 0.00 0.00 +0.094 C BRANCH 27 35 ATOM 31 C LIG 1 8.901 -1.309 0.512 0.00 0.00 +0.055 A ATOM 32 C LIG 1 8.726 -0.407 1.558 0.00 0.00 +0.057 A ATOM 33 C LIG 1 7.553 0.343 1.631 0.00 0.00 +0.128 A ATOM 34 F LIG 1 7.417 1.201 2.654 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.515 0.240 0.688 0.00 0.00 -0.007 A ATOM 36 C LIG 1 6.726 -0.686 -0.355 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.897 -1.449 -0.447 0.00 0.00 +0.019 A BRANCH 31 39 ATOM 38 N LIG 1 11.072 -2.719 0.351 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 10.101 -2.088 0.423 0.00 0.00 +0.099 C ENDBRANCH 31 39 ENDBRANCH 27 35 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6