REMARK Name = BDB003314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.162 2.300 0.722 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.185 1.362 0.788 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.559 0.061 0.762 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -1.921 -0.336 0.642 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.905 0.672 0.591 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.270 0.327 0.484 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -4.704 -1.007 0.409 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.718 -1.998 0.441 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -2.359 -1.673 0.547 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -2.512 2.011 0.633 0.00 0.00 +0.041 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.471 -0.913 0.866 0.00 0.00 -0.284 N ATOM 12 C LIG 1 1.722 -0.778 0.213 0.00 0.00 +0.039 A ATOM 13 C LIG 1 2.942 -1.047 0.856 0.00 0.00 -0.025 A ATOM 14 C LIG 1 4.151 -0.936 0.149 0.00 0.00 +0.014 A ATOM 15 C LIG 1 4.173 -0.535 -1.194 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.967 -0.238 -1.847 0.00 0.00 +0.027 A ATOM 17 C LIG 1 2.978 -1.465 2.301 0.00 0.00 +0.038 C ATOM 18 C LIG 1 1.698 -1.062 3.014 0.00 0.00 +0.024 C ATOM 19 C LIG 1 1.761 -0.373 -1.133 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.504 -1.539 2.200 0.00 0.00 +0.113 C BRANCH 15 21 ATOM 21 C LIG 1 5.453 -0.435 -1.864 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.448 0.450 -1.507 0.00 0.00 +0.116 A ATOM 23 N LIG 1 7.474 0.234 -2.381 0.00 0.00 -0.274 N ATOM 24 C LIG 1 8.744 0.918 -2.416 0.00 0.00 +0.172 C ATOM 25 N LIG 1 7.217 -0.731 -3.282 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 5.986 -1.141 -2.964 0.00 0.00 +0.142 A ENDBRANCH 15 21 BRANCH 16 27 ATOM 27 C LIG 1 2.923 0.201 -3.289 0.00 0.00 +0.372 C ATOM 28 F LIG 1 1.715 0.721 -3.658 0.00 0.00 -0.204 F ATOM 29 F LIG 1 3.149 -0.830 -4.151 0.00 0.00 -0.204 F ENDBRANCH 16 27 ENDBRANCH 3 11 BRANCH 7 30 ATOM 30 N LIG 1 -6.104 -1.335 0.327 0.00 0.00 -0.267 N ATOM 31 C LIG 1 -6.563 -2.524 -0.272 0.00 0.00 +0.246 C ATOM 32 O LIG 1 -5.852 -3.389 -0.784 0.00 0.00 -0.273 OA ATOM 33 C LIG 1 -8.091 -2.751 -0.231 0.00 0.00 +0.256 C ATOM 34 O LIG 1 -8.955 -1.667 0.060 0.00 0.00 -0.369 OA ATOM 35 C LIG 1 -8.419 -0.892 1.125 0.00 0.00 +0.180 C ATOM 36 C LIG 1 -7.088 -0.303 0.676 0.00 0.00 +0.142 C ENDBRANCH 7 30 BRANCH 1 40 ATOM 37 C LIG 1 1.339 5.135 0.775 0.00 0.00 +0.128 C ATOM 38 N LIG 1 0.671 3.864 0.841 0.00 0.00 -0.313 N ATOM 39 H LIG 1 1.206 2.998 0.796 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -0.697 3.724 0.754 0.00 0.00 +0.262 C ATOM 41 O LIG 1 -1.490 4.657 0.703 0.00 0.00 -0.269 OA ENDBRANCH 1 40 TORSDOF 5