REMARK Name = BDB020125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.508 1.115 0.339 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.016 -0.165 0.079 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.396 -0.392 0.099 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.265 0.669 0.389 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.769 1.952 0.670 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.383 2.165 0.639 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.923 -1.715 -0.177 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.598 -2.996 0.366 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.335 -3.963 -0.222 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.112 -3.308 -1.099 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.044 -4.052 -1.913 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.906 -1.963 -1.112 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -1.586 -3.292 1.442 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -1.692 -2.431 2.491 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.311 -3.172 0.974 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.691 -4.544 1.961 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.714 0.642 -0.528 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.279 0.005 -1.175 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.955 1.383 0.349 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.415 2.234 1.101 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.163 0.694 -0.519 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.723 -0.489 2.864 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.512 -0.875 2.071 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.919 -2.124 2.253 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.454 -2.999 3.118 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.775 -2.489 1.553 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.198 -1.591 0.654 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.758 -0.317 0.453 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.917 0.027 1.177 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.642 0.554 -1.946 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.539 -0.734 -2.734 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.892 -0.186 -2.369 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.710 3.097 0.974 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -4.198 3.705 -0.241 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -3.552 4.721 -0.900 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -2.479 5.353 -0.587 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -2.317 6.042 -1.329 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -4.228 5.057 -2.066 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -5.300 4.156 -2.027 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -5.296 3.356 -0.967 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8