REMARK Name = BDB042061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 2.351 0.603 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.562 -1.036 -0.350 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.846 -0.826 -1.525 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.089 -1.244 -2.640 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.690 0.009 -1.183 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.675 0.181 0.198 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.678 0.930 0.800 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.687 1.509 -0.014 0.00 0.00 -0.033 A ATOM 9 C LIG 1 1.728 1.319 -1.417 0.00 0.00 +0.005 A ATOM 10 C LIG 1 2.735 0.558 -2.015 0.00 0.00 +0.014 A ATOM 11 C LIG 1 4.810 -0.564 0.813 0.00 0.00 +0.144 C BRANCH 2 18 ATOM 12 O LIG 1 9.905 0.223 0.922 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.023 -0.532 0.523 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.401 -1.401 1.383 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.728 -1.373 2.340 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.232 -2.092 1.171 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.641 -2.607 2.119 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.637 -2.030 -0.246 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.784 -1.798 -1.238 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.522 -0.511 -0.900 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 N LIG 1 -0.761 1.876 0.273 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 -1.795 2.830 0.673 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -3.202 2.373 0.210 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -3.510 0.934 0.359 0.00 0.00 -0.289 NA ATOM 25 C LIG 1 -2.531 0.285 1.232 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -1.051 0.540 0.824 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 27 C LIG 1 -4.938 0.700 0.674 0.00 0.00 +0.118 C ATOM 28 C LIG 1 -5.815 0.844 -0.585 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -6.453 -0.379 -0.886 0.00 0.00 -0.013 A ATOM 30 C LIG 1 -7.284 -0.498 -1.992 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -7.491 0.624 -2.797 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.884 1.849 -2.484 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.144 -1.340 0.147 0.00 0.00 -0.013 A ATOM 34 C LIG 1 -6.606 -2.636 0.326 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.249 -3.319 1.492 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.462 -2.697 2.472 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.999 -1.392 2.290 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -6.048 1.967 -1.370 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -5.308 -0.730 1.105 0.00 0.00 -0.018 A ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 4