REMARK Name = BDB050566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 1.480 -0.960 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.215 0.681 -0.322 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.771 0.286 -1.201 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.853 0.818 -2.061 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.176 0.431 0.884 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.008 -0.299 -0.698 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 2.977 0.861 -0.386 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.974 0.559 0.516 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.166 -0.415 0.722 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.912 1.951 -0.959 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.030 1.527 0.836 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 6.058 1.411 -0.307 0.00 0.00 +0.231 C ATOM 13 O LIG 1 7.003 0.628 -0.315 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 5.778 2.178 -1.407 0.00 0.00 -0.328 N ATOM 15 H LIG 1 4.817 2.484 -1.551 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 6.330 1.986 -2.232 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 5.632 1.206 2.212 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 6.300 2.414 2.903 0.00 0.00 -0.015 C ATOM 19 C LIG 1 6.717 2.026 4.325 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.516 2.944 2.144 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.655 -1.227 -1.734 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 1.736 -2.376 -2.166 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 2.463 -3.335 -3.114 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 1.551 -4.391 -3.745 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 0.910 -5.256 -2.768 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 1.592 -5.581 -2.085 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 0.206 -4.732 -2.246 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -2.496 1.448 -0.030 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.244 1.366 0.950 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.760 1.081 -0.431 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.056 0.910 -1.614 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.806 0.964 0.698 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -6.102 0.707 0.085 0.00 0.00 -0.270 N ATOM 34 H LIG 1 -6.125 0.436 -0.893 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -7.281 0.974 0.699 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -7.396 1.391 1.841 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -8.302 0.699 -0.148 0.00 0.00 -0.454 OA ATOM 38 C LIG 1 -9.593 0.955 0.405 0.00 0.00 +0.282 C ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -4.436 -0.072 1.777 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -4.031 -1.436 1.264 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -2.698 -1.862 1.372 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.294 -3.126 0.910 0.00 0.00 -0.018 A ATOM 43 C LIG 1 -3.249 -3.988 0.329 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -2.844 -5.251 -0.131 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -1.515 -5.661 -0.008 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -0.574 -4.813 0.570 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.583 -3.562 0.229 0.00 0.00 +0.009 A ATOM 48 C LIG 1 -0.960 -3.551 1.022 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -4.969 -2.301 0.694 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 50 ATOM 50 C LIG 1 -0.940 2.911 -1.365 0.00 0.00 +0.015 C ATOM 51 C LIG 1 -2.062 3.645 -2.108 0.00 0.00 +0.010 C BRANCH 50 53 ATOM 52 C LIG 1 -1.297 4.246 0.855 0.00 0.00 +0.004 C ATOM 53 C LIG 1 -0.341 3.776 -0.232 0.00 0.00 +0.002 C ENDBRANCH 50 53 ENDBRANCH 1 50 TORSDOF 20