REMARK Name = BDB049165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.367 0.725 -0.059 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.753 -0.739 0.075 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.059 -1.798 -0.627 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.669 -3.004 -0.300 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.235 -4.241 -0.794 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.135 -4.238 -1.655 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.496 -3.054 -2.017 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.444 -5.734 -2.283 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.714 -2.705 0.529 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -3.368 -3.377 0.911 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.041 -1.829 -1.514 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.782 -1.354 0.797 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -3.789 -0.818 1.671 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.887 0.305 2.128 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -4.683 -1.771 2.013 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -5.307 -1.279 2.589 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.446 1.618 1.141 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.898 1.365 2.376 0.00 0.00 -0.223 N ATOM 19 N LIG 1 -1.052 2.441 3.173 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 -1.663 3.346 2.427 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.882 2.869 1.163 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -0.179 0.212 2.882 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 1.156 0.003 2.209 0.00 0.00 -0.026 A ATOM 24 C LIG 1 1.526 -1.276 1.773 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.759 -1.483 1.150 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.653 -0.428 0.966 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.306 0.842 1.424 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.071 1.054 2.047 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 4.817 -0.770 0.336 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 5.763 0.276 0.100 0.00 0.00 +0.265 C BRANCH 30 31 ATOM 31 C LIG 1 6.995 -0.233 -0.625 0.00 0.00 +0.004 A ATOM 32 C LIG 1 8.052 0.635 -0.957 0.00 0.00 +0.024 A ATOM 33 BR LIG 1 8.011 2.486 -0.521 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 9.187 0.163 -1.626 0.00 0.00 +0.015 A ATOM 35 C LIG 1 9.285 -1.182 -1.977 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.250 -2.056 -1.658 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.117 -1.586 -0.989 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -1.940 1.311 -1.290 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -1.700 2.304 -1.286 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -3.376 1.181 -1.526 0.00 0.00 +0.082 C BRANCH 40 41 ATOM 41 C LIG 1 -4.250 2.192 -0.781 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -5.721 2.048 -1.179 0.00 0.00 +0.001 C BRANCH 42 44 ATOM 43 C LIG 1 -8.063 2.906 -0.816 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.600 3.047 -0.426 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 14