REMARK Name = BDB051331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.166 0.222 -2.381 0.00 0.00 -0.438 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.505 -0.872 -0.113 0.00 0.00 -0.043 A ATOM 3 C LIG 1 -2.705 -1.867 -0.695 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.585 -1.525 -1.457 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.244 -0.183 -1.628 0.00 0.00 +0.130 A ATOM 6 C LIG 1 -2.042 0.816 -1.075 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.161 0.473 -0.312 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 -4.717 -1.244 0.718 0.00 0.00 +0.094 C BRANCH 8 10 ATOM 9 C LIG 1 -7.258 -1.641 0.837 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -6.097 -0.995 0.059 0.00 0.00 +0.207 C BRANCH 10 11 ATOM 11 C LIG 1 -6.127 -1.645 -1.355 0.00 0.00 +0.349 C ATOM 12 O LIG 1 -6.399 -1.058 -2.394 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 O LIG 1 -5.867 -2.980 -1.381 0.00 0.00 -0.478 OA ATOM 14 H LIG 1 -5.675 -3.401 -0.526 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 -6.349 0.400 -0.188 0.00 0.00 -0.474 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.636 1.343 0.747 0.00 0.00 +0.122 A ATOM 17 C LIG 1 -7.066 2.556 0.197 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -7.390 3.643 1.010 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.282 3.527 2.392 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.847 2.327 2.950 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.523 1.239 2.130 0.00 0.00 +0.046 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 8 10 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 1.024 -0.438 -2.146 0.00 0.00 +0.227 A ATOM 23 N LIG 1 1.579 -1.020 -3.217 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 2.740 -1.628 -3.000 0.00 0.00 +0.217 A ATOM 25 N LIG 1 3.358 -1.707 -1.818 0.00 0.00 -0.200 NA ATOM 26 C LIG 1 2.807 -1.079 -0.765 0.00 0.00 +0.130 A ATOM 27 C LIG 1 1.603 -0.417 -0.897 0.00 0.00 +0.111 A BRANCH 26 28 ATOM 28 N LIG 1 3.444 -1.122 0.491 0.00 0.00 -0.312 N ATOM 29 C LIG 1 3.671 0.230 1.073 0.00 0.00 +0.125 C ATOM 30 C LIG 1 4.908 0.267 1.996 0.00 0.00 +0.124 C ATOM 31 N LIG 1 6.136 -0.138 1.279 0.00 0.00 -0.327 N ATOM 32 C LIG 1 5.945 -1.253 0.306 0.00 0.00 +0.124 C ATOM 33 C LIG 1 4.627 -2.016 0.561 0.00 0.00 +0.125 C BRANCH 31 34 ATOM 34 C LIG 1 7.065 0.822 0.859 0.00 0.00 +0.030 A ATOM 35 C LIG 1 6.774 2.190 0.749 0.00 0.00 +0.023 A ATOM 36 C LIG 1 7.738 3.113 0.324 0.00 0.00 +0.002 A ATOM 37 C LIG 1 9.022 2.689 0.002 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.341 1.341 0.106 0.00 0.00 +0.002 A ATOM 39 C LIG 1 8.373 0.424 0.530 0.00 0.00 +0.023 A ENDBRANCH 31 34 ENDBRANCH 26 28 BRANCH 24 40 ATOM 40 N LIG 1 3.328 -2.271 -4.070 0.00 0.00 -0.327 N ATOM 41 H LIG 1 3.912 -3.026 -3.743 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 2.627 -2.486 -4.766 0.00 0.00 +0.145 HD ENDBRANCH 24 40 ENDBRANCH 1 22 TORSDOF 11