REMARK Name = BDB050648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.024 1.895 -0.838 0.00 0.00 +0.269 C ATOM 2 N LIG 1 0.254 2.483 -0.884 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -2.017 2.558 -0.532 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.561 1.804 -1.069 0.00 0.00 +0.091 C ATOM 5 C LIG 1 1.842 0.635 -0.111 0.00 0.00 +0.037 C ATOM 6 C LIG 1 3.095 -0.117 -0.581 0.00 0.00 +0.091 C ATOM 7 C LIG 1 2.832 -0.731 -1.965 0.00 0.00 +0.093 C ATOM 8 N LIG 1 2.028 0.074 -2.891 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 1.070 -0.308 -2.901 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.934 1.492 -2.542 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 3.481 -1.214 0.412 0.00 0.00 +0.220 C ATOM 12 N LIG 1 4.680 -1.888 0.210 0.00 0.00 -0.297 N ATOM 13 C LIG 1 5.854 -1.316 -0.460 0.00 0.00 +0.136 C ATOM 14 C LIG 1 6.847 -0.801 0.592 0.00 0.00 +0.179 C ATOM 15 O LIG 1 7.213 -1.842 1.513 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 6.054 -2.378 2.182 0.00 0.00 +0.179 C ATOM 17 C LIG 1 5.052 -2.936 1.165 0.00 0.00 +0.136 C ATOM 18 O LIG 1 2.733 -1.506 1.348 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 19 C LIG 1 -1.864 -0.486 -0.426 0.00 0.00 +0.077 A ATOM 20 N LIG 1 -1.687 -1.658 -1.167 0.00 0.00 -0.216 N ATOM 21 N LIG 1 -1.021 -1.343 -2.315 0.00 0.00 -0.060 NA ATOM 22 N LIG 1 -0.714 -0.061 -2.309 0.00 0.00 -0.124 NA ATOM 23 C LIG 1 -1.175 0.482 -1.153 0.00 0.00 +0.171 A BRANCH 20 24 ATOM 24 C LIG 1 -2.043 -3.025 -0.944 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -1.851 -3.949 -1.991 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -2.174 -5.299 -1.834 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -2.691 -5.753 -0.626 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.879 -4.857 0.421 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.555 -3.502 0.267 0.00 0.00 +0.028 A ENDBRANCH 20 24 BRANCH 19 30 ATOM 30 C LIG 1 -2.610 -0.306 0.855 0.00 0.00 +0.058 C BRANCH 30 31 ATOM 31 C LIG 1 -4.130 -0.432 0.704 0.00 0.00 +0.008 C BRANCH 31 32 ATOM 32 C LIG 1 -4.760 0.760 -0.027 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -6.273 0.616 -0.161 0.00 0.00 +0.159 C BRANCH 33 35 ATOM 34 C LIG 1 -8.276 0.443 1.066 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -6.864 0.587 1.137 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 19 30 ENDBRANCH 1 23 BRANCH 2 36 ATOM 36 C LIG 1 0.280 3.950 -0.811 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 0.198 4.510 0.624 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.474 4.252 1.424 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.078 6.015 0.573 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11