REMARK Name = BDB041606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.694 0.572 -0.807 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -1.890 1.752 -1.418 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.135 2.157 -1.697 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.247 1.377 -1.411 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.104 0.140 -0.765 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.778 -0.236 -0.463 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 1.849 -3.178 1.507 0.00 0.00 +0.044 C ATOM 8 C LIG 1 2.332 -1.969 0.768 0.00 0.00 -0.045 A ATOM 9 C LIG 1 1.448 -1.050 0.218 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -0.044 -1.051 0.190 0.00 0.00 +0.151 C ATOM 11 N LIG 1 -0.373 0.166 -0.526 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.770 0.862 -0.917 0.00 0.00 +0.253 C ATOM 13 O LIG 1 0.919 1.904 -1.527 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.920 0.075 -0.452 0.00 0.00 +0.043 A ATOM 15 C LIG 1 3.267 0.329 -0.635 0.00 0.00 +0.018 A ATOM 16 C LIG 1 4.183 -0.592 -0.111 0.00 0.00 -0.032 A ATOM 17 C LIG 1 3.706 -1.725 0.595 0.00 0.00 +0.008 A BRANCH 16 18 ATOM 18 C LIG 1 5.669 -0.410 -0.348 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 6.468 -0.367 0.890 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 7.896 -0.505 0.554 0.00 0.00 +0.088 C ATOM 21 C LIG 1 8.776 -0.522 1.813 0.00 0.00 +0.000 C ATOM 22 C LIG 1 10.253 -0.650 1.438 0.00 0.00 +0.009 C ATOM 23 C LIG 1 8.535 0.734 2.658 0.00 0.00 +0.006 C ATOM 24 C LIG 1 7.046 0.914 2.930 0.00 0.00 +0.016 C ATOM 25 C LIG 1 6.229 0.881 1.637 0.00 0.00 +0.085 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -5.365 -0.839 -0.421 0.00 0.00 +0.049 C ATOM 27 C LIG 1 -6.717 -0.154 -0.053 0.00 0.00 +0.174 C ATOM 28 O LIG 1 -6.420 -0.269 1.361 0.00 0.00 -0.378 OA ATOM 29 C LIG 1 -5.437 -1.298 1.072 0.00 0.00 +0.174 C BRANCH 26 30 ATOM 30 C LIG 1 -5.405 -1.923 -1.513 0.00 0.00 +0.092 C BRANCH 30 31 ATOM 31 C LIG 1 -6.495 -2.930 -1.418 0.00 0.00 +0.134 A ATOM 32 N LIG 1 -7.515 -3.095 -2.321 0.00 0.00 -0.320 N ATOM 33 C LIG 1 -7.797 -2.303 -3.489 0.00 0.00 +0.151 C ATOM 34 C LIG 1 -8.222 -4.180 -1.907 0.00 0.00 +0.224 A ATOM 35 N LIG 1 -7.696 -4.641 -0.796 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -6.605 -3.863 -0.495 0.00 0.00 -0.135 NA ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 5 26 BRANCH 3 37 ATOM 37 N LIG 1 -3.238 3.401 -2.317 0.00 0.00 -0.323 N ATOM 38 H LIG 1 -2.261 3.697 -2.411 0.00 0.00 +0.148 HD BRANCH 37 39 ATOM 39 C LIG 1 -3.973 4.418 -1.551 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 -3.352 4.939 -0.294 0.00 0.00 +0.100 A ATOM 41 N LIG 1 -2.951 6.248 -0.187 0.00 0.00 -0.133 NA ATOM 42 N LIG 1 -2.429 6.428 1.019 0.00 0.00 -0.068 NA ATOM 43 N LIG 1 -2.479 5.250 1.658 0.00 0.00 -0.265 N ATOM 44 H LIG 1 -2.078 5.180 2.586 0.00 0.00 +0.190 HD ATOM 45 C LIG 1 -3.063 4.290 0.889 0.00 0.00 +0.131 A ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 3 37 TORSDOF 9