REMARK Name = BDB023092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.612 -0.705 -0.562 0.00 0.00 +0.120 C ATOM 2 C LIG 1 3.018 -1.650 0.507 0.00 0.00 +0.166 C ATOM 3 C LIG 1 1.550 -1.893 0.098 0.00 0.00 +0.148 C ATOM 4 C LIG 1 1.407 -1.267 -1.293 0.00 0.00 +0.023 C ATOM 5 C LIG 1 2.377 -0.088 -1.226 0.00 0.00 +0.034 C ENDROOT BRANCH 1 11 ATOM 6 N LIG 1 8.355 1.898 2.049 0.00 0.00 -0.064 NA ATOM 7 C LIG 1 7.660 0.838 1.778 0.00 0.00 +0.203 A ATOM 8 C LIG 1 6.439 0.990 1.000 0.00 0.00 +0.064 A ATOM 9 C LIG 1 5.762 2.088 0.422 0.00 0.00 +0.033 A ATOM 10 C LIG 1 4.636 1.591 -0.214 0.00 0.00 +0.089 A ATOM 11 N LIG 1 4.592 0.225 -0.026 0.00 0.00 -0.328 N ATOM 12 C LIG 1 5.697 -0.123 0.697 0.00 0.00 +0.124 A ATOM 13 N LIG 1 6.072 -1.350 1.099 0.00 0.00 -0.332 N ATOM 14 H LIG 1 5.505 -2.188 0.948 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 7.225 -1.427 1.844 0.00 0.00 +0.200 A ATOM 16 N LIG 1 8.003 -0.447 2.187 0.00 0.00 -0.215 NA BRANCH 6 18 ATOM 17 C LIG 1 10.217 2.773 3.062 0.00 0.00 +0.313 C ATOM 18 O LIG 1 9.497 1.577 2.805 0.00 0.00 -0.395 OA ENDBRANCH 6 18 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 O LIG 1 3.760 -2.880 0.549 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 3.188 -3.546 0.108 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 1.269 -3.288 0.056 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 1.101 -3.574 0.974 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 4 23 ATOM 23 C LIG 1 -0.017 -0.821 -1.645 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 -1.005 -1.988 -1.742 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -2.365 -1.519 -2.195 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -3.288 -1.014 -1.264 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -4.545 -0.556 -1.639 0.00 0.00 +0.073 A ATOM 28 C LIG 1 -4.888 -0.605 -3.003 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -6.155 -0.148 -3.370 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -7.018 0.336 -2.392 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -6.601 0.366 -1.066 0.00 0.00 +0.119 A ATOM 32 C LIG 1 -3.975 -1.103 -3.948 0.00 0.00 +0.010 A ATOM 33 N LIG 1 -5.384 -0.084 -0.698 0.00 0.00 -0.232 NA ATOM 34 C LIG 1 -2.719 -1.554 -3.545 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 N LIG 1 -7.511 0.836 -0.103 0.00 0.00 -0.329 N ATOM 36 H LIG 1 -7.869 1.739 -0.399 0.00 0.00 +0.147 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.974 0.897 1.248 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 -8.054 1.423 2.148 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -7.705 2.170 3.410 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -8.321 2.905 2.251 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 10