REMARK Name = BDB063417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.543 0.788 0.547 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.190 0.133 0.777 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.978 3.282 0.639 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.341 2.096 0.700 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -0.022 2.057 0.459 0.00 0.00 +0.221 A ATOM 6 N LIG 1 0.702 3.142 0.157 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 0.049 4.312 0.087 0.00 0.00 +0.118 A ATOM 8 C LIG 1 -1.296 4.441 0.321 0.00 0.00 +0.064 A BRANCH 3 10 ATOM 9 C LIG 1 -3.663 4.075 2.123 0.00 0.00 +0.137 C ATOM 10 N LIG 1 -3.381 3.345 0.882 0.00 0.00 -0.288 N BRANCH 10 11 ATOM 11 C LIG 1 -4.280 2.305 0.529 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -5.426 1.978 1.262 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -6.300 0.954 0.851 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.088 0.209 -0.315 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -4.951 0.549 -1.054 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -4.074 1.568 -0.646 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 N LIG 1 -6.952 -0.794 -0.713 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -6.973 -1.308 -2.091 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -8.355 -1.902 -2.411 0.00 0.00 +0.178 C ATOM 20 O LIG 1 -8.747 -2.976 -1.545 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -8.171 -2.885 -0.234 0.00 0.00 +0.178 C ATOM 22 C LIG 1 -7.878 -1.447 0.226 0.00 0.00 +0.133 C ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.834 0.282 0.385 0.00 0.00 +0.034 A ATOM 24 C LIG 1 2.948 1.063 0.074 0.00 0.00 +0.024 A ATOM 25 C LIG 1 4.219 0.491 -0.076 0.00 0.00 +0.013 A ATOM 26 C LIG 1 4.418 -0.886 0.074 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.308 -1.676 0.392 0.00 0.00 +0.013 A ATOM 28 C LIG 1 2.039 -1.097 0.543 0.00 0.00 +0.024 A BRANCH 26 29 ATOM 29 C LIG 1 5.764 -1.442 -0.096 0.00 0.00 +0.139 A ATOM 30 N LIG 1 6.033 -2.778 -0.290 0.00 0.00 -0.338 N ATOM 31 H LIG 1 5.344 -3.512 -0.348 0.00 0.00 +0.167 HD ATOM 32 C LIG 1 7.388 -2.949 -0.421 0.00 0.00 +0.067 A ATOM 33 C LIG 1 7.912 -1.667 -0.304 0.00 0.00 +0.102 A ATOM 34 C LIG 1 9.307 -1.488 -0.394 0.00 0.00 +0.064 A ATOM 35 C LIG 1 10.114 -2.623 -0.602 0.00 0.00 +0.015 A ATOM 36 C LIG 1 9.552 -3.897 -0.718 0.00 0.00 +0.003 A ATOM 37 C LIG 1 8.170 -4.088 -0.629 0.00 0.00 +0.028 A ATOM 38 N LIG 1 6.892 -0.753 -0.110 0.00 0.00 -0.227 NA BRANCH 34 39 ATOM 39 C LIG 1 9.942 -0.155 -0.276 0.00 0.00 +0.244 C ATOM 40 O LIG 1 11.156 -0.014 -0.363 0.00 0.00 -0.270 OA ATOM 41 N LIG 1 9.122 0.915 -0.065 0.00 0.00 -0.325 N ATOM 42 H LIG 1 8.114 0.797 0.015 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 9.526 1.835 0.028 0.00 0.00 +0.145 HD ENDBRANCH 34 39 ENDBRANCH 26 29 ENDBRANCH 1 23 TORSDOF 7