REMARK Name = BDB017871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.504 0.300 -0.233 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.226 1.590 -0.872 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -1.071 1.701 -1.321 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.588 2.605 -1.951 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.787 0.510 -0.866 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -3.135 0.219 -1.008 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.629 -0.956 -0.423 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.721 -1.784 0.289 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.362 -1.464 0.418 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.891 -0.308 -0.187 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.152 0.495 1.147 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.525 0.256 1.355 0.00 0.00 +0.010 A ATOM 13 C LIG 1 3.114 0.463 2.606 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.345 0.933 3.665 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.072 1.198 5.201 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.992 1.202 3.484 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.402 0.990 2.234 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 -5.094 -1.377 -0.537 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -5.235 -2.534 -1.532 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -6.063 -0.252 -0.922 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -5.526 -1.856 0.744 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.303 -1.167 1.393 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 1.341 -0.385 -1.164 0.00 0.00 -0.338 OA BRANCH 23 24 ATOM 24 C LIG 1 1.488 -1.790 -1.007 0.00 0.00 +0.259 C BRANCH 24 27 ATOM 25 C LIG 1 2.086 -4.664 -1.223 0.00 0.00 +0.131 C ATOM 26 N LIG 1 3.054 -3.646 -1.607 0.00 0.00 -0.306 N ATOM 27 C LIG 1 2.858 -2.270 -1.511 0.00 0.00 +0.241 C ATOM 28 O LIG 1 3.747 -1.463 -1.791 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 4.318 -4.141 -2.131 0.00 0.00 +0.131 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 1.261 2.553 -1.208 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 1.505 3.556 -0.102 0.00 0.00 -0.030 A ATOM 32 C LIG 1 0.475 4.404 0.335 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.691 5.304 1.381 0.00 0.00 +0.020 A ATOM 34 C LIG 1 1.941 5.367 1.992 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 2.202 6.460 3.294 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 2.981 4.549 1.556 0.00 0.00 +0.020 A ATOM 37 C LIG 1 2.765 3.652 0.507 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8