REMARK Name = BDB057927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.479 0.037 -0.216 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.414 1.217 -0.951 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.444 1.416 -1.855 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.364 2.215 -0.761 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.405 2.021 0.150 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.514 0.818 0.866 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -2.534 -0.170 0.683 0.00 0.00 +0.020 A ENDROOT BRANCH 1 14 ATOM 8 O LIG 1 5.468 0.500 1.313 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 5.086 -0.204 0.378 0.00 0.00 +0.220 C ATOM 10 N LIG 1 3.735 -0.473 0.183 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.755 0.166 1.066 0.00 0.00 +0.127 C ATOM 12 C LIG 1 1.410 0.414 0.368 0.00 0.00 +0.127 C ATOM 13 N LIG 1 0.851 -0.802 -0.240 0.00 0.00 -0.294 N ATOM 14 C LIG 1 -0.505 -1.050 -0.417 0.00 0.00 +0.249 C ATOM 15 O LIG 1 -0.953 -2.159 -0.706 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 1.791 -1.890 -0.517 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.204 -1.386 -0.838 0.00 0.00 +0.127 C BRANCH 9 18 ATOM 18 C LIG 1 6.058 -0.840 -0.613 0.00 0.00 +0.131 C BRANCH 18 19 ATOM 19 C LIG 1 7.451 -0.254 -0.581 0.00 0.00 -0.038 A ATOM 20 C LIG 1 8.426 -0.782 0.279 0.00 0.00 +0.018 A ATOM 21 C LIG 1 9.707 -0.229 0.310 0.00 0.00 +0.014 A ATOM 22 I LIG 1 11.144 -1.025 1.585 0.00 0.00 -0.044 I ATOM 23 C LIG 1 10.031 0.853 -0.507 0.00 0.00 +0.014 A ATOM 24 C LIG 1 9.063 1.390 -1.356 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.779 0.842 -1.391 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 1 14 BRANCH 6 26 ATOM 26 C LIG 1 -4.648 0.594 1.842 0.00 0.00 +0.093 C BRANCH 26 27 ATOM 27 C LIG 1 -6.022 0.877 1.250 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -6.661 -0.109 0.340 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -7.913 0.223 -0.177 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -8.582 -0.649 -1.045 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -7.992 -1.862 -1.398 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.741 -2.200 -0.885 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -8.530 1.504 0.200 0.00 0.00 +0.272 A ATOM 34 O LIG 1 -9.629 1.837 -0.229 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -7.803 2.297 1.054 0.00 0.00 -0.242 N ATOM 36 H LIG 1 -8.216 3.184 1.326 0.00 0.00 +0.192 HD ATOM 37 C LIG 1 -6.075 -1.329 -0.017 0.00 0.00 +0.010 A ATOM 38 N LIG 1 -6.581 2.008 1.572 0.00 0.00 -0.175 NA ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 5