REMARK Name = BDB002472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.181 1.230 0.727 0.00 0.00 +0.193 A ATOM 2 N LIG 1 -0.019 0.595 0.567 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -0.121 0.350 -0.788 0.00 0.00 +0.172 A ATOM 4 N LIG 1 0.954 0.830 -1.388 0.00 0.00 -0.130 NA ATOM 5 N LIG 1 1.768 1.384 -0.435 0.00 0.00 -0.122 NA ENDROOT BRANCH 1 6 ATOM 6 S LIG 1 1.849 1.690 2.252 0.00 0.00 -0.078 S BRANCH 6 7 ATOM 7 C LIG 1 3.571 1.166 1.992 0.00 0.00 +0.157 C BRANCH 7 9 ATOM 8 O LIG 1 3.013 -1.157 2.384 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 3.651 -0.331 1.730 0.00 0.00 +0.173 C BRANCH 9 10 ATOM 10 C LIG 1 4.598 -0.834 0.696 0.00 0.00 +0.018 A ATOM 11 C LIG 1 5.220 -2.073 0.920 0.00 0.00 +0.014 A ATOM 12 C LIG 1 6.116 -2.590 -0.018 0.00 0.00 +0.039 A ATOM 13 C LIG 1 6.375 -1.876 -1.182 0.00 0.00 +0.123 A ATOM 14 F LIG 1 7.232 -2.372 -2.083 0.00 0.00 -0.205 F ATOM 15 C LIG 1 5.753 -0.656 -1.426 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.859 -0.132 -0.488 0.00 0.00 +0.014 A ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 17 ATOM 17 C LIG 1 -0.949 0.192 1.605 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 C LIG 1 -1.785 1.330 2.069 0.00 0.00 +0.125 A ATOM 19 O LIG 1 -2.158 1.296 3.383 0.00 0.00 -0.466 OA ATOM 20 C LIG 1 -2.902 2.407 3.617 0.00 0.00 +0.195 A ATOM 21 C LIG 1 -3.028 3.152 2.469 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -2.310 2.457 1.466 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 3 23 ATOM 23 C LIG 1 -1.236 -0.377 -1.456 0.00 0.00 +0.305 C BRANCH 23 24 ATOM 24 O LIG 1 -2.449 0.276 -1.087 0.00 0.00 -0.484 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.615 -0.329 -1.468 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.769 0.215 -0.896 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -6.027 -0.309 -1.200 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -6.138 -1.379 -2.083 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.992 -1.921 -2.664 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.732 -1.398 -2.358 0.00 0.00 +0.045 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9