REMARK Name = BDB025537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.085 1.441 2.075 0.00 0.00 +0.241 C ATOM 2 N LIG 1 0.231 1.818 2.277 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.599 3.241 2.247 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.905 3.311 3.037 0.00 0.00 +0.065 C ATOM 5 C LIG 1 2.538 1.935 2.841 0.00 0.00 +0.134 C ATOM 6 C LIG 1 1.338 0.992 2.743 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.940 2.299 1.835 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.785 3.801 0.819 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.144 2.875 -0.141 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.469 1.978 0.198 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.759 5.008 0.587 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.702 3.326 -1.413 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.147 3.819 -1.183 0.00 0.00 +0.231 C ATOM 14 O LIG 1 3.820 3.543 -0.190 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.688 4.578 -2.190 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.077 5.138 -2.776 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.583 5.000 -1.959 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 1.642 2.239 -2.502 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 2.345 0.947 -2.139 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.724 0.805 -2.323 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.378 -0.366 -1.921 0.00 0.00 +0.009 A ATOM 22 C LIG 1 3.673 -1.424 -1.326 0.00 0.00 -0.018 A ATOM 23 C LIG 1 2.287 -1.282 -1.166 0.00 0.00 +0.009 A ATOM 24 C LIG 1 1.629 -0.115 -1.572 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 4.377 -2.636 -0.872 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.337 -3.028 0.475 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.030 -4.160 0.917 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.773 -4.920 0.017 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.820 -4.552 -1.325 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.127 -3.419 -1.765 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 3.395 1.581 3.914 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 3.051 1.958 4.740 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -1.445 -0.053 2.129 0.00 0.00 +0.200 C BRANCH 33 37 ATOM 34 C LIG 1 -2.510 -0.793 -1.224 0.00 0.00 +0.090 A ATOM 35 N LIG 1 -1.620 -1.789 -0.947 0.00 0.00 -0.134 NA ATOM 36 N LIG 1 -1.181 -1.611 0.291 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 -1.789 -0.512 0.787 0.00 0.00 -0.239 N ATOM 38 C LIG 1 -2.644 0.025 -0.131 0.00 0.00 +0.135 A BRANCH 34 39 ATOM 39 C LIG 1 -3.236 -0.648 -2.605 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -3.977 0.639 -2.925 0.00 0.00 +0.016 C ATOM 41 C LIG 1 -2.639 0.381 -3.552 0.00 0.00 +0.016 C BRANCH 39 42 ATOM 42 C LIG 1 -3.741 -1.941 -3.217 0.00 0.00 +0.117 C BRANCH 42 45 ATOM 43 C LIG 1 -6.948 -2.947 -1.471 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -6.079 -2.279 -2.500 0.00 0.00 +0.210 C ATOM 45 N LIG 1 -4.741 -2.560 -2.373 0.00 0.00 -0.315 N ATOM 46 H LIG 1 -4.410 -3.033 -1.541 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -6.548 -1.541 -3.361 0.00 0.00 -0.276 OA ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 33 37 BRANCH 33 48 ATOM 48 C LIG 1 -2.493 -0.426 3.236 0.00 0.00 -0.007 C ATOM 49 C LIG 1 -3.868 0.248 3.058 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -1.936 -0.021 4.620 0.00 0.00 +0.013 C ATOM 51 C LIG 1 -2.717 -1.956 3.253 0.00 0.00 +0.013 C ENDBRANCH 33 48 ENDBRANCH 1 33 TORSDOF 13