REMARK Name = BDB052236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.076 -2.086 3.747 0.00 0.00 -0.271 N ATOM 2 N LIG 1 -2.083 -1.287 3.361 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 -2.041 -1.310 2.016 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -0.999 -2.180 1.564 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.409 -2.663 2.712 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.607 -2.606 0.240 0.00 0.00 -0.002 A ATOM 7 C LIG 1 0.706 -2.382 -0.219 0.00 0.00 +0.027 A ATOM 8 C LIG 1 1.000 -2.814 -1.506 0.00 0.00 +0.139 A ATOM 9 N LIG 1 2.304 -2.505 -1.769 0.00 0.00 -0.339 N ATOM 10 H LIG 1 2.748 -2.693 -2.655 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 2.886 -1.876 -0.689 0.00 0.00 +0.049 A ATOM 12 N LIG 1 0.176 -3.425 -2.376 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -1.071 -3.607 -1.886 0.00 0.00 +0.114 A ATOM 14 C LIG 1 1.897 -1.782 0.281 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -1.510 -3.231 -0.624 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 4.273 -1.407 -0.686 0.00 0.00 -0.001 A ATOM 17 C LIG 1 4.625 -0.247 0.019 0.00 0.00 +0.015 A ATOM 18 C LIG 1 5.947 0.230 0.031 0.00 0.00 -0.033 A ATOM 19 C LIG 1 6.927 -0.484 -0.670 0.00 0.00 +0.005 A ATOM 20 C LIG 1 6.593 -1.643 -1.370 0.00 0.00 +0.001 A ATOM 21 C LIG 1 5.274 -2.101 -1.378 0.00 0.00 +0.010 A BRANCH 18 22 ATOM 22 C LIG 1 6.304 1.489 0.794 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.198 2.763 0.068 0.00 0.00 -0.304 NA ATOM 24 C LIG 1 7.114 2.863 -1.062 0.00 0.00 +0.104 C ATOM 25 C LIG 1 4.833 3.092 -0.329 0.00 0.00 +0.104 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 26 ATOM 26 C LIG 1 -2.991 -0.518 1.230 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -4.304 -0.345 1.684 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -5.225 0.404 0.941 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -4.847 1.005 -0.264 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -3.539 0.837 -0.719 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -2.616 0.089 0.026 0.00 0.00 +0.012 A BRANCH 29 32 ATOM 32 N LIG 1 -5.834 1.727 -0.965 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -6.722 1.825 -0.499 0.00 0.00 +0.156 HD ATOM 34 C LIG 1 -5.652 2.575 -2.035 0.00 0.00 +0.306 C ATOM 35 N LIG 1 -6.846 3.006 -2.622 0.00 0.00 -0.291 N ATOM 36 C LIG 1 -6.734 4.002 -3.675 0.00 0.00 +0.133 C ATOM 37 C LIG 1 -8.068 2.212 -2.646 0.00 0.00 +0.133 C ATOM 38 O LIG 1 -4.560 2.961 -2.443 0.00 0.00 -0.252 OA ENDBRANCH 29 32 ENDBRANCH 3 26 BRANCH 1 40 ATOM 39 C LIG 1 0.061 -1.173 5.731 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -0.812 -2.276 5.160 0.00 0.00 +0.140 C ENDBRANCH 1 40 TORSDOF 7