REMARK Name = BDB042032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.600 2.345 -0.963 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -1.953 1.262 0.064 0.00 0.00 +0.069 C ATOM 3 N LIG 1 -2.917 0.285 -0.543 0.00 0.00 -0.284 NA ATOM 4 C LIG 1 -2.229 -1.007 -0.841 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.383 -0.872 -2.120 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -1.391 -1.605 0.334 0.00 0.00 +0.103 C ATOM 7 N LIG 1 -0.908 -0.622 1.312 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -0.652 0.671 0.687 0.00 0.00 +0.103 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -4.094 0.072 0.374 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 C LIG 1 -4.880 1.361 0.677 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -5.233 2.271 -0.333 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -5.960 3.424 -0.035 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.352 3.682 1.276 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.019 2.787 2.291 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.291 1.633 1.994 0.00 0.00 +0.005 A ENDBRANCH 9 10 BRANCH 9 16 ATOM 16 C LIG 1 -5.088 -0.995 -0.115 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -5.540 -1.988 0.771 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -6.453 -2.957 0.350 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.930 -2.946 -0.958 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.498 -1.965 -1.848 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.586 -0.995 -1.430 0.00 0.00 +0.005 A ENDBRANCH 9 16 ENDBRANCH 3 9 BRANCH 7 22 ATOM 22 C LIG 1 0.136 -1.111 2.212 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 1.499 -1.369 1.599 0.00 0.00 -0.030 A ATOM 24 C LIG 1 2.438 -0.325 1.480 0.00 0.00 +0.011 A ATOM 25 C LIG 1 3.672 -0.596 0.909 0.00 0.00 -0.015 A ATOM 26 C LIG 1 4.819 0.323 0.648 0.00 0.00 +0.144 C ATOM 27 N LIG 1 5.826 -0.576 0.102 0.00 0.00 -0.282 N ATOM 28 C LIG 1 5.332 -1.860 -0.095 0.00 0.00 +0.251 C ATOM 29 O LIG 1 5.901 -2.792 -0.627 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 3.978 -1.881 0.463 0.00 0.00 +0.077 A ATOM 31 C LIG 1 3.085 -2.920 0.573 0.00 0.00 +0.136 A ATOM 32 F LIG 1 3.380 -4.155 0.153 0.00 0.00 -0.205 F ATOM 33 C LIG 1 1.841 -2.666 1.148 0.00 0.00 +0.044 A BRANCH 27 34 ATOM 34 C LIG 1 7.045 -0.115 -0.553 0.00 0.00 +0.163 C ATOM 35 C LIG 1 6.754 0.612 -1.878 0.00 0.00 +0.240 C ATOM 36 O LIG 1 5.656 0.640 -2.430 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 7.826 1.276 -2.429 0.00 0.00 -0.255 N ATOM 38 H LIG 1 7.619 1.767 -3.289 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 8.886 1.790 -1.725 0.00 0.00 +0.219 C ATOM 40 O LIG 1 9.568 2.701 -2.183 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 9.169 1.165 -0.379 0.00 0.00 +0.098 C ATOM 42 C LIG 1 7.878 0.800 0.339 0.00 0.00 +0.041 C ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 6