REMARK Name = BDB054098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.302 -0.320 0.814 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.019 -0.797 0.714 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.611 -0.404 0.020 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.172 -0.867 1.493 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.396 -2.081 1.277 0.00 0.00 +0.087 C ATOM 6 C LIG 1 1.935 -2.107 1.382 0.00 0.00 +0.106 C ATOM 7 N LIG 1 2.552 -1.900 0.056 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.950 -2.729 -1.004 0.00 0.00 +0.084 C ATOM 9 C LIG 1 0.996 -3.811 -0.499 0.00 0.00 +0.017 C ATOM 10 C LIG 1 -0.100 -3.248 0.408 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 4.019 -2.010 0.075 0.00 0.00 +0.089 C BRANCH 11 12 ATOM 12 C LIG 1 4.753 -1.026 1.012 0.00 0.00 +0.050 C BRANCH 12 13 ATOM 13 C LIG 1 4.441 0.443 0.821 0.00 0.00 -0.046 A ATOM 14 C LIG 1 4.231 1.261 1.943 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.972 2.626 1.797 0.00 0.00 +0.045 A ATOM 16 C LIG 1 3.927 3.180 0.523 0.00 0.00 +0.117 A ATOM 17 C LIG 1 4.144 2.394 -0.601 0.00 0.00 +0.045 A ATOM 18 C LIG 1 4.407 1.030 -0.453 0.00 0.00 +0.007 A BRANCH 16 19 ATOM 19 O LIG 1 3.669 4.505 0.332 0.00 0.00 -0.507 OA ATOM 20 H LIG 1 3.541 4.923 1.200 0.00 0.00 +0.292 HD ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 21 ATOM 21 C LIG 1 -1.573 0.987 0.029 0.00 0.00 +0.164 C BRANCH 21 23 ATOM 22 C LIG 1 -3.350 0.326 -1.549 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -2.987 0.921 -0.357 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -3.613 0.770 0.424 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.527 0.066 -2.428 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -4.877 0.104 -1.749 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -5.589 -0.473 -0.526 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -4.816 -2.116 -2.829 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -5.121 -0.696 -2.979 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -4.489 -0.322 -3.694 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 31 ATOM 31 C LIG 1 -1.239 2.280 0.834 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -2.035 2.377 2.149 0.00 0.00 +0.013 C ATOM 33 C LIG 1 0.264 2.340 1.168 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -1.572 3.516 -0.031 0.00 0.00 +0.013 C ENDBRANCH 21 31 ENDBRANCH 1 21 TORSDOF 10