REMARK Name = BDB030046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.194 -0.780 -1.810 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.827 0.002 -2.887 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.226 0.925 -3.069 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.541 -1.770 -1.486 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.913 -0.806 0.834 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.788 -1.149 0.062 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.394 -0.366 -1.035 0.00 0.00 +0.074 A ATOM 8 C LIG 1 3.139 0.769 -1.351 0.00 0.00 +0.136 A ATOM 9 F LIG 1 2.798 1.555 -2.384 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.255 1.126 -0.600 0.00 0.00 +0.040 A ATOM 11 C LIG 1 4.641 0.341 0.489 0.00 0.00 +0.013 A BRANCH 5 15 ATOM 12 C LIG 1 6.242 -2.850 4.718 0.00 0.00 +0.150 C ATOM 13 N LIG 1 5.305 -2.544 3.668 0.00 0.00 -0.339 N ATOM 14 C LIG 1 5.409 -1.534 2.753 0.00 0.00 +0.115 A ATOM 15 C LIG 1 4.281 -1.646 1.964 0.00 0.00 +0.089 A ATOM 16 N LIG 1 3.509 -2.703 2.393 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 4.149 -3.221 3.416 0.00 0.00 +0.199 A ENDBRANCH 5 15 ENDBRANCH 1 7 BRANCH 2 18 ATOM 18 N LIG 1 -0.481 -0.309 -3.563 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -0.726 -1.308 -3.563 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -1.806 0.679 -3.148 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -2.876 0.319 -4.052 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -1.302 2.033 -3.058 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.195 0.074 -1.505 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -3.417 0.703 -0.817 0.00 0.00 +0.014 C ATOM 25 C LIG 1 -4.726 0.585 -1.609 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -5.940 0.987 -0.758 0.00 0.00 +0.115 C ATOM 27 C LIG 1 -5.610 2.002 0.341 0.00 0.00 +0.031 C ATOM 28 C LIG 1 -4.474 2.926 -0.074 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.180 2.154 -0.354 0.00 0.00 +0.005 C BRANCH 26 30 ATOM 30 O LIG 1 -6.515 -0.172 -0.156 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 -5.845 -0.582 0.415 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 2 18 TORSDOF 7