REMARK Name = BDB050616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.276 -2.155 0.166 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.760 -2.378 -0.672 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.688 -1.451 1.192 0.00 0.00 +0.244 C ATOM 4 O LIG 1 1.256 -1.184 2.246 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.722 -1.028 0.978 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.557 -0.907 2.090 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.891 -0.509 1.936 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.423 -0.211 0.671 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -2.557 -0.322 -0.435 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.223 -0.721 -0.288 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -4.883 0.231 0.466 0.00 0.00 -0.003 C ATOM 12 C LIG 1 -5.713 0.293 1.785 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -7.162 0.740 1.523 0.00 0.00 -0.010 C ATOM 14 C LIG 1 -7.152 2.135 0.883 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.375 2.096 -0.440 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -7.044 1.092 -1.393 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -7.060 -0.308 -0.758 0.00 0.00 -0.010 C ATOM 18 C LIG 1 -7.833 -0.257 0.567 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -4.926 1.652 -0.170 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -5.613 -0.759 -0.488 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 2.668 -2.541 0.195 0.00 0.00 +0.143 C BRANCH 21 24 ATOM 22 C LIG 1 4.724 0.551 -0.668 0.00 0.00 -0.043 A ATOM 23 C LIG 1 3.947 -0.391 0.016 0.00 0.00 +0.012 A ATOM 24 C LIG 1 3.503 -1.574 -0.609 0.00 0.00 +0.014 A ATOM 25 C LIG 1 3.814 -1.803 -1.962 0.00 0.00 +0.160 A ATOM 26 C LIG 1 4.586 -0.853 -2.640 0.00 0.00 +0.165 A ATOM 27 F LIG 1 4.915 -1.008 -3.932 0.00 0.00 -0.202 F ATOM 28 C LIG 1 5.041 0.304 -2.006 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 O LIG 1 3.302 -2.957 -2.497 0.00 0.00 -0.492 OA ATOM 30 C LIG 1 3.689 -3.295 -3.823 0.00 0.00 +0.277 C ENDBRANCH 25 29 BRANCH 22 31 ATOM 31 C LIG 1 5.207 1.803 0.027 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 6.494 1.651 0.861 0.00 0.00 +0.102 C BRANCH 32 34 ATOM 33 C LIG 1 9.027 1.401 0.727 0.00 0.00 +0.004 C ATOM 34 C LIG 1 7.694 1.186 0.018 0.00 0.00 +0.011 C ENDBRANCH 32 34 BRANCH 32 35 ATOM 35 C LIG 1 6.250 0.744 2.050 0.00 0.00 +0.308 C ATOM 36 O LIG 1 6.725 -0.360 2.252 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 5.408 1.296 2.947 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 5.307 0.608 3.639 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 10