REMARK Name = BDB024649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.121 -0.373 -0.783 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.003 -0.965 -0.179 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.267 -2.191 0.588 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.482 -1.884 2.074 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.185 -3.235 0.332 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.821 -2.705 0.722 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.586 -1.305 0.225 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.268 -0.789 0.208 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.099 -1.423 0.558 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.865 -0.542 0.365 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.350 0.668 -0.062 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.018 0.518 -0.185 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.047 1.373 -0.573 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.352 0.861 -0.556 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.651 -0.463 -0.191 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.279 -0.686 -0.515 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.123 1.884 -0.308 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.101 2.318 -1.785 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -1.359 3.819 -1.969 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -2.300 4.385 -0.905 0.00 0.00 +0.118 C ATOM 21 C LIG 1 -1.696 4.232 0.501 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -0.749 3.031 0.641 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 O LIG 1 -3.527 3.649 -0.991 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -4.660 4.403 -0.575 0.00 0.00 +0.194 C ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 26 ATOM 25 C LIG 1 6.964 1.076 -2.428 0.00 0.00 +0.282 C ATOM 26 O LIG 1 5.826 0.527 -1.763 0.00 0.00 -0.453 OA ENDBRANCH 1 26 BRANCH 10 27 ATOM 27 C LIG 1 -2.324 -0.813 0.601 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 -2.604 -2.293 0.924 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 C LIG 1 -4.061 -2.634 0.600 0.00 0.00 -0.033 A ATOM 30 C LIG 1 -4.349 -3.585 -0.393 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.672 -3.892 -0.723 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -6.718 -3.252 -0.063 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -8.346 -3.630 -0.471 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -6.452 -2.308 0.925 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.130 -1.998 1.254 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -2.224 -2.615 2.373 0.00 0.00 +0.313 C ATOM 37 O LIG 1 -3.016 -2.779 3.291 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.888 -2.704 2.584 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -0.349 -2.432 1.799 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 8