REMARK Name = BDB062728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.681 -0.068 -0.002 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.352 -0.309 0.387 0.00 0.00 -0.026 A ATOM 3 C LIG 1 0.150 -1.679 0.769 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.634 -1.808 0.443 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.404 -0.722 1.031 0.00 0.00 -0.291 N ATOM 6 C LIG 1 1.949 0.588 0.926 0.00 0.00 +0.247 C ATOM 7 O LIG 1 2.634 1.570 1.200 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.534 0.780 0.482 0.00 0.00 +0.041 A ATOM 9 C LIG 1 0.100 2.080 0.185 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -1.225 2.327 -0.201 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.102 1.237 -0.309 0.00 0.00 +0.014 A ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -3.927 -2.715 -0.887 0.00 0.00 -0.271 N ATOM 13 N LIG 1 -4.230 -2.708 0.423 0.00 0.00 -0.167 NA ATOM 14 C LIG 1 -3.468 -1.719 0.942 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -2.659 -1.131 -0.072 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -2.983 -1.794 -1.234 0.00 0.00 +0.117 A BRANCH 14 17 ATOM 17 C LIG 1 -3.486 -1.349 2.401 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -2.417 -1.877 3.064 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -4.597 -1.781 3.056 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.425 -0.002 2.590 0.00 0.00 -0.164 F ENDBRANCH 14 17 BRANCH 12 22 ATOM 21 C LIG 1 -5.850 -3.103 -2.370 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -4.577 -3.663 -1.769 0.00 0.00 +0.140 C ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 3.831 -0.939 1.272 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C LIG 1 4.714 -0.969 0.032 0.00 0.00 +0.062 A ATOM 25 N LIG 1 4.144 -0.958 -1.200 0.00 0.00 -0.258 NA ATOM 26 C LIG 1 4.968 -0.996 -2.269 0.00 0.00 +0.114 A ATOM 27 C LIG 1 6.349 -1.075 -2.183 0.00 0.00 +0.065 A ATOM 28 C LIG 1 6.922 -1.110 -0.921 0.00 0.00 +0.123 A ATOM 29 C LIG 1 6.094 -1.050 0.199 0.00 0.00 +0.070 A BRANCH 28 30 ATOM 30 O LIG 1 8.260 -1.226 -0.645 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 9.154 -1.179 -1.752 0.00 0.00 +0.277 C ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 10 32 ATOM 32 C LIG 1 -1.660 3.738 -0.520 0.00 0.00 +0.158 C BRANCH 32 33 ATOM 33 N LIG 1 -2.941 4.093 0.076 0.00 0.00 -0.330 N ATOM 34 C LIG 1 -3.212 4.290 1.412 0.00 0.00 +0.107 A ATOM 35 C LIG 1 -2.219 4.111 2.501 0.00 0.00 +0.086 C ATOM 36 N LIG 1 -4.473 4.647 1.575 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 -5.026 4.681 0.324 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -4.095 4.338 -0.624 0.00 0.00 +0.107 A ENDBRANCH 32 33 ENDBRANCH 10 32 TORSDOF 8