REMARK Name = BDB064787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.654 -1.796 -1.764 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 4.999 -1.550 -0.753 0.00 0.00 +0.249 C ATOM 3 N LIG 1 3.623 -1.717 -0.661 0.00 0.00 -0.294 N ATOM 4 C LIG 1 2.890 -2.229 -1.821 0.00 0.00 +0.127 C ATOM 5 C LIG 1 1.663 -1.366 -2.166 0.00 0.00 +0.124 C ATOM 6 N LIG 1 0.768 -1.174 -1.003 0.00 0.00 -0.327 N ATOM 7 C LIG 1 1.301 -1.566 0.313 0.00 0.00 +0.124 C ATOM 8 C LIG 1 2.795 -1.208 0.441 0.00 0.00 +0.127 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.601 -1.045 -1.218 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -1.559 -1.473 -0.282 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -2.935 -1.357 -0.475 0.00 0.00 +0.076 A ATOM 12 C LIG 1 -3.411 -0.779 -1.666 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -4.811 -0.689 -1.851 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -5.655 -1.157 -0.853 0.00 0.00 +0.066 A ATOM 15 C LIG 1 -5.086 -1.699 0.282 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -2.473 -0.322 -2.610 0.00 0.00 +0.015 A ATOM 17 N LIG 1 -3.759 -1.810 0.486 0.00 0.00 -0.255 NA ATOM 18 C LIG 1 -1.099 -0.452 -2.383 0.00 0.00 +0.024 A BRANCH 13 19 ATOM 19 O LIG 1 -5.227 -0.124 -3.030 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.615 -0.093 -3.369 0.00 0.00 +0.252 C BRANCH 20 21 ATOM 21 C LIG 1 -7.219 1.297 -3.151 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 N LIG 1 -7.374 1.638 -1.741 0.00 0.00 -0.224 N ATOM 23 C LIG 1 -6.485 2.517 -1.143 0.00 0.00 +0.267 A ATOM 24 O LIG 1 -5.574 3.111 -1.714 0.00 0.00 -0.266 OA ATOM 25 C LIG 1 -6.691 2.752 0.294 0.00 0.00 +0.075 A ATOM 26 C LIG 1 -7.668 2.130 0.953 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -8.546 1.185 0.212 0.00 0.00 +0.142 A ATOM 28 N LIG 1 -8.386 0.987 -1.073 0.00 0.00 -0.153 NA BRANCH 27 29 ATOM 29 N LIG 1 -9.558 0.493 0.865 0.00 0.00 -0.309 N ATOM 30 C LIG 1 -9.632 0.317 2.323 0.00 0.00 +0.134 C ATOM 31 C LIG 1 -10.304 -1.019 2.674 0.00 0.00 +0.178 C ATOM 32 O LIG 1 -11.640 -1.139 2.169 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -11.844 -0.445 0.930 0.00 0.00 +0.178 C ATOM 34 C LIG 1 -10.566 -0.263 0.099 0.00 0.00 +0.134 C ENDBRANCH 27 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 9 BRANCH 2 35 ATOM 35 C LIG 1 5.733 -0.993 0.393 0.00 0.00 +0.072 A ATOM 36 C LIG 1 5.870 -1.712 1.575 0.00 0.00 +0.135 A ATOM 37 F LIG 1 5.293 -2.912 1.722 0.00 0.00 -0.205 F ATOM 38 C LIG 1 6.608 -1.188 2.631 0.00 0.00 +0.039 A ATOM 39 C LIG 1 7.233 0.053 2.494 0.00 0.00 +0.007 A ATOM 40 C LIG 1 7.139 0.774 1.292 0.00 0.00 -0.041 A ATOM 41 C LIG 1 6.372 0.244 0.243 0.00 0.00 +0.020 A BRANCH 40 42 ATOM 42 C LIG 1 7.830 2.110 1.134 0.00 0.00 +0.093 C BRANCH 42 43 ATOM 43 C LIG 1 9.317 2.060 1.463 0.00 0.00 +0.074 A ATOM 44 C LIG 1 10.282 1.512 0.475 0.00 0.00 +0.011 A ATOM 45 C LIG 1 11.624 1.481 0.849 0.00 0.00 +0.050 A ATOM 46 C LIG 1 12.598 0.978 -0.022 0.00 0.00 +0.014 A ATOM 47 C LIG 1 12.225 0.502 -1.277 0.00 0.00 +0.001 A ATOM 48 C LIG 1 10.884 0.530 -1.658 0.00 0.00 +0.001 A ATOM 49 C LIG 1 12.014 1.986 2.175 0.00 0.00 +0.272 A ATOM 50 O LIG 1 13.182 1.978 2.546 0.00 0.00 -0.266 OA ATOM 51 N LIG 1 10.995 2.464 2.962 0.00 0.00 -0.242 N ATOM 52 H LIG 1 11.247 2.818 3.879 0.00 0.00 +0.192 HD ATOM 53 C LIG 1 9.912 1.034 -0.787 0.00 0.00 +0.010 A ATOM 54 N LIG 1 9.677 2.503 2.632 0.00 0.00 -0.175 NA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 2 35 TORSDOF 9