REMARK Name = BDB040662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.434 -1.723 -1.261 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.391 -2.090 -0.233 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.054 -2.293 0.925 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.814 -2.183 -0.793 0.00 0.00 +0.141 C ATOM 5 C LIG 1 2.798 -1.214 -0.201 0.00 0.00 -0.009 A ATOM 6 C LIG 1 4.037 -1.839 -0.023 0.00 0.00 -0.008 A ATOM 7 C LIG 1 5.133 -1.142 0.468 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.981 0.211 0.807 0.00 0.00 -0.015 A ATOM 9 C LIG 1 3.726 0.830 0.629 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.983 -3.264 -0.479 0.00 0.00 +0.199 C ATOM 11 F LIG 1 4.481 -3.422 -1.735 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.632 0.124 0.117 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.475 -3.539 -0.508 0.00 0.00 +0.082 C ATOM 14 N LIG 1 1.576 -1.933 -2.189 0.00 0.00 -0.281 N ATOM 15 H LIG 1 2.295 -1.714 -2.867 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 0.271 -1.562 -2.414 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -0.157 -1.155 -3.481 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 6.096 0.978 1.337 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.426 0.769 1.032 0.00 0.00 +0.116 A ATOM 20 N LIG 1 8.132 1.711 1.724 0.00 0.00 -0.274 N ATOM 21 C LIG 1 9.562 1.900 1.722 0.00 0.00 +0.172 C ATOM 22 N LIG 1 7.358 2.524 2.464 0.00 0.00 -0.179 NA ATOM 23 C LIG 1 6.121 2.080 2.224 0.00 0.00 +0.142 A ENDBRANCH 8 18 BRANCH 1 24 ATOM 24 C LIG 1 -1.826 -1.366 -1.114 0.00 0.00 +0.213 C BRANCH 24 26 ATOM 25 N LIG 1 -3.198 0.720 -0.784 0.00 0.00 -0.279 N ATOM 26 C LIG 1 -1.930 0.129 -0.766 0.00 0.00 +0.235 C ATOM 27 O LIG 1 -0.935 0.779 -0.432 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 28 C LIG 1 -4.393 3.370 2.567 0.00 0.00 +0.105 C ATOM 29 N LIG 1 -4.063 2.335 1.593 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -2.717 2.572 1.014 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -3.308 2.215 -0.389 0.00 0.00 +0.158 C ATOM 32 C LIG 1 -4.662 2.635 0.275 0.00 0.00 +0.120 C BRANCH 31 33 ATOM 33 C LIG 1 -2.912 3.147 -1.517 0.00 0.00 +0.413 C ATOM 34 F LIG 1 -1.642 2.954 -1.934 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -3.032 4.449 -1.159 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -3.727 2.950 -2.585 0.00 0.00 -0.168 F ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 25 37 ATOM 37 C LIG 1 -4.303 0.149 -1.562 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -4.981 -1.034 -0.907 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -5.511 -2.056 -1.715 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.163 -3.150 -1.141 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -6.297 -3.221 0.239 0.00 0.00 +0.123 A ATOM 42 F LIG 1 -6.923 -4.270 0.787 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -5.796 -2.217 1.056 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -5.145 -1.122 0.485 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 7