REMARK Name = BDB000900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.605 -2.486 1.069 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -0.304 -2.094 0.695 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.653 -3.116 0.677 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.959 -2.800 0.324 0.00 0.00 +0.074 A ATOM 5 C LIG 1 2.340 -1.502 -0.050 0.00 0.00 +0.123 A ATOM 6 C LIG 1 1.391 -0.484 -0.048 0.00 0.00 +0.046 A ATOM 7 N LIG 1 0.356 -4.384 0.979 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -0.920 -4.651 1.274 0.00 0.00 +0.223 A ATOM 9 C LIG 1 0.079 -0.776 0.326 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.921 -3.765 1.329 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.622 -1.504 1.170 0.00 0.00 -0.296 N ATOM 12 H LIG 1 -2.290 -0.728 1.740 0.00 0.00 +0.154 HD BRANCH 11 16 ATOM 13 N LIG 1 -6.108 -1.373 1.232 0.00 0.00 -0.261 N ATOM 14 N LIG 1 -6.005 -2.467 0.452 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 -4.684 -2.681 0.397 0.00 0.00 +0.157 A ATOM 16 C LIG 1 -3.956 -1.681 1.075 0.00 0.00 +0.070 A ATOM 17 C LIG 1 -4.904 -0.848 1.613 0.00 0.00 +0.132 A BRANCH 13 18 ATOM 18 C LIG 1 -7.417 -0.824 1.516 0.00 0.00 +0.239 C BRANCH 18 20 ATOM 19 O LIG 1 -8.013 1.431 1.077 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 -7.721 0.338 0.602 0.00 0.00 +0.239 C ATOM 21 N LIG 1 -7.662 0.024 -0.746 0.00 0.00 -0.284 N ATOM 22 H LIG 1 -7.426 -0.936 -0.977 0.00 0.00 +0.155 HD BRANCH 21 23 ATOM 23 C LIG 1 -7.808 0.909 -1.832 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -7.719 0.373 -3.119 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -7.841 1.206 -4.233 0.00 0.00 +0.125 A ATOM 26 F LIG 1 -7.764 0.674 -5.459 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -8.040 2.572 -4.094 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -8.128 3.114 -2.817 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -8.014 2.286 -1.692 0.00 0.00 +0.023 A ENDBRANCH 21 23 ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 5 30 ATOM 30 O LIG 1 3.659 -1.360 -0.377 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 4.032 -0.185 -1.090 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 5.524 -0.258 -1.408 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 6.404 -0.136 -0.155 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 6.249 1.153 0.522 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 6.803 1.200 1.888 0.00 0.00 +0.082 C ATOM 36 C LIG 1 6.764 2.702 2.179 0.00 0.00 +0.022 C ATOM 37 C LIG 1 6.892 3.391 0.823 0.00 0.00 +0.017 C ATOM 38 C LIG 1 6.826 2.279 -0.211 0.00 0.00 +0.085 C BRANCH 35 39 ATOM 39 C LIG 1 8.208 0.591 2.124 0.00 0.00 +0.174 C BRANCH 39 40 ATOM 40 O LIG 1 9.248 1.239 1.395 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 9.264 2.170 1.665 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 12