REMARK Name = BDB064872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.060 -0.041 0.097 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.268 0.053 -0.927 0.00 0.00 +0.000 N ATOM 3 H LIG 1 -2.481 -0.816 -0.386 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.938 0.586 -0.842 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.621 1.606 -1.514 0.00 0.00 +0.000 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.317 0.697 -1.726 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -4.794 0.254 -1.252 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -5.614 1.248 -0.574 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.683 0.724 0.731 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -5.358 -0.831 0.605 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.553 -1.795 0.994 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.840 -1.032 1.419 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.517 0.046 2.472 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.484 -0.322 3.569 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -8.794 0.560 3.187 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -8.049 0.077 0.385 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -4.650 1.500 1.585 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -7.137 0.954 1.266 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -5.008 -1.085 -0.732 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -3.094 0.513 -3.249 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -2.195 -0.806 -5.203 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.497 -0.847 -3.699 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.426 -2.029 -3.389 0.00 0.00 +0.000 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.426 0.128 -0.412 0.00 0.00 +0.000 N ATOM 25 H LIG 1 1.773 1.095 -0.605 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.329 -0.973 -0.598 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.082 -2.088 -0.061 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 3.576 -0.805 -1.378 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.631 0.049 -2.497 0.00 0.00 +0.000 A ATOM 30 F LIG 1 2.525 0.707 -2.930 0.00 0.00 +0.000 F ATOM 31 C LIG 1 4.824 0.198 -3.209 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.967 -0.505 -2.825 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.923 -1.382 -1.732 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.728 -1.523 -1.009 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 7.168 -2.113 -1.294 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 7.967 -1.345 -0.262 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.158 -1.863 0.297 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.850 -1.090 1.262 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.035 -1.587 1.836 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.530 -2.837 1.460 0.00 0.00 +0.000 A ATOM 41 C LIG 1 10.853 -3.602 0.512 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.332 0.164 1.626 0.00 0.00 +0.000 A ATOM 43 O LIG 1 9.919 0.884 2.480 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 8.184 0.607 1.051 0.00 0.00 +0.000 N ATOM 45 H LIG 1 7.797 1.539 1.321 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 9.677 -3.123 -0.070 0.00 0.00 +0.000 A ATOM 47 N LIG 1 7.532 -0.121 0.146 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.069 0.532 1.523 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 0.316 1.990 1.620 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -0.622 2.996 1.332 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -0.263 4.344 1.423 0.00 0.00 +0.000 A ATOM 52 C LIG 1 1.034 4.702 1.812 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.969 3.705 2.110 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.613 2.356 2.017 0.00 0.00 +0.000 A BRANCH 52 55 ATOM 55 O LIG 1 1.403 6.042 1.905 0.00 0.00 +0.000 OA ATOM 56 H LIG 1 0.751 6.787 1.690 0.00 0.00 +0.000 HD ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 12