REMARK Name = BDB020457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.511 0.727 1.152 0.00 0.00 -0.283 N ATOM 2 C LIG 1 0.827 0.517 0.713 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.933 0.962 1.461 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.242 0.766 0.984 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.486 0.112 -0.231 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.402 -0.353 -0.989 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.754 1.683 2.770 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.370 1.441 3.342 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.095 -0.136 -0.506 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.666 1.682 2.256 0.00 0.00 +0.113 C ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 -4.995 3.458 -0.615 0.00 0.00 +0.132 C ATOM 12 N LIG 1 -4.552 2.095 -0.379 0.00 0.00 -0.297 N ATOM 13 C LIG 1 -5.444 1.064 -0.648 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -6.568 1.268 -1.114 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.999 -0.358 -0.367 0.00 0.00 +0.219 C ATOM 16 N LIG 1 -3.609 -0.474 0.001 0.00 0.00 -0.319 N ATOM 17 C LIG 1 -2.873 0.591 0.454 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -1.614 0.081 0.683 0.00 0.00 +0.149 A ATOM 19 N LIG 1 -1.587 -1.254 0.379 0.00 0.00 -0.217 NA ATOM 20 C LIG 1 -2.800 -1.577 -0.017 0.00 0.00 +0.116 A ATOM 21 C LIG 1 -3.474 1.926 0.583 0.00 0.00 +0.164 C BRANCH 20 22 ATOM 22 C LIG 1 -3.105 -3.058 -0.404 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.485 -3.639 -0.503 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -3.689 -3.377 -1.753 0.00 0.00 +0.012 C ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 5 25 ATOM 25 C LIG 1 4.859 -0.065 -0.657 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.800 -0.788 0.044 0.00 0.00 +0.116 A ATOM 27 N LIG 1 6.952 -0.714 -0.683 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.223 -1.316 -0.363 0.00 0.00 +0.172 C ATOM 29 N LIG 1 6.828 0.008 -1.812 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.553 0.409 -1.791 0.00 0.00 +0.142 A ENDBRANCH 5 25 BRANCH 6 31 ATOM 31 C LIG 1 2.591 -1.067 -2.302 0.00 0.00 +0.372 C ATOM 32 F LIG 1 1.454 -1.654 -2.778 0.00 0.00 -0.204 F ATOM 33 F LIG 1 3.000 -0.227 -3.296 0.00 0.00 -0.204 F ENDBRANCH 6 31 TORSDOF 4