REMARK Name = BDB039400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.649 -1.033 1.231 0.00 0.00 -0.021 A ATOM 2 C LIG 1 1.790 0.101 2.057 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.796 0.592 2.938 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.345 1.779 3.476 0.00 0.00 +0.088 A ATOM 5 N LIG 1 1.105 2.029 2.948 0.00 0.00 -0.335 N ATOM 6 C LIG 1 0.286 3.182 3.232 0.00 0.00 +0.150 C ATOM 7 C LIG 1 0.747 1.021 2.088 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -0.413 0.962 1.408 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -0.526 -0.115 0.595 0.00 0.00 +0.074 A ATOM 10 C LIG 1 0.454 -1.110 0.491 0.00 0.00 +0.034 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.789 -0.180 -0.175 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.001 0.239 0.416 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -4.178 0.174 -0.313 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -5.567 0.537 0.088 0.00 0.00 +0.144 C ATOM 15 N LIG 1 -6.321 0.311 -1.140 0.00 0.00 -0.282 N ATOM 16 C LIG 1 -5.538 -0.258 -2.135 0.00 0.00 +0.248 C ATOM 17 O LIG 1 -5.890 -0.655 -3.229 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -4.165 -0.300 -1.620 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -3.010 -0.718 -2.248 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -1.819 -0.650 -1.516 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 -7.777 0.292 -1.198 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -8.373 -0.911 -0.446 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -7.722 -1.867 -0.032 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -9.733 -0.858 -0.240 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -10.111 -1.643 0.275 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -10.484 0.287 -0.162 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -11.570 0.295 0.409 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -9.909 1.517 -0.827 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.399 1.575 -0.655 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 9 11 BRANCH 1 30 ATOM 30 C LIG 1 2.691 -2.122 1.120 0.00 0.00 +0.120 C BRANCH 30 34 ATOM 31 C LIG 1 6.180 -1.323 -1.296 0.00 0.00 +0.078 C ATOM 32 C LIG 1 4.832 -1.667 -1.946 0.00 0.00 +0.028 C ATOM 33 C LIG 1 3.635 -1.407 -1.020 0.00 0.00 +0.085 C ATOM 34 N LIG 1 3.896 -1.700 0.397 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 4.999 -2.633 0.577 0.00 0.00 +0.085 C ATOM 36 C LIG 1 6.295 -1.977 0.095 0.00 0.00 +0.028 C BRANCH 31 39 ATOM 37 C LIG 1 7.811 2.107 -0.672 0.00 0.00 +0.131 C ATOM 38 N LIG 1 7.631 0.669 -0.790 0.00 0.00 -0.307 N ATOM 39 C LIG 1 6.404 0.197 -1.248 0.00 0.00 +0.218 C ATOM 40 O LIG 1 5.529 0.976 -1.633 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 8.840 -0.126 -0.635 0.00 0.00 +0.131 C ENDBRANCH 31 39 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 5