REMARK Name = BDB043307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.385 -3.391 -1.490 0.00 0.00 +0.248 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.545 -4.814 -1.322 0.00 0.00 -0.290 N ATOM 3 H LIG 1 0.189 -5.284 -0.796 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 -1.277 -5.649 -2.111 0.00 0.00 +0.212 C ATOM 5 O LIG 1 -1.119 -6.864 -2.030 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -2.291 -5.040 -3.042 0.00 0.00 +0.109 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 7 N LIG 1 1.225 -1.593 -0.917 0.00 0.00 -0.307 N ATOM 8 H LIG 1 0.526 -1.019 -1.393 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 0.968 -2.944 -0.838 0.00 0.00 +0.252 C ATOM 10 O LIG 1 1.748 -3.756 -0.345 0.00 0.00 -0.272 OA BRANCH 7 11 ATOM 11 C LIG 1 2.356 -0.871 -0.311 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 3.737 -1.443 -0.738 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 O LIG 1 3.844 -1.432 -2.173 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 3.007 -1.805 -2.504 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.985 -0.768 -0.162 0.00 0.00 +0.129 C BRANCH 15 18 ATOM 16 N LIG 1 6.326 1.234 -0.033 0.00 0.00 -0.315 N ATOM 17 H LIG 1 7.014 0.604 0.357 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 5.068 0.740 -0.321 0.00 0.00 +0.216 C ATOM 19 O LIG 1 4.123 1.462 -0.612 0.00 0.00 -0.276 OA BRANCH 16 20 ATOM 20 C LIG 1 6.598 2.659 0.020 0.00 0.00 +0.107 C BRANCH 20 21 ATOM 21 C LIG 1 7.994 2.999 -0.527 0.00 0.00 +0.003 C ATOM 22 C LIG 1 8.094 2.639 -2.015 0.00 0.00 +0.009 C BRANCH 21 24 ATOM 23 C LIG 1 8.448 4.919 1.114 0.00 0.00 +0.004 C ATOM 24 C LIG 1 8.337 4.490 -0.343 0.00 0.00 +0.001 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 2.176 -0.619 1.205 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 2.301 -1.832 2.151 0.00 0.00 -0.015 C ATOM 27 C LIG 1 0.923 -2.354 2.575 0.00 0.00 +0.007 C ATOM 28 C LIG 1 3.079 -1.443 3.415 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 11 25 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 1 29 ATOM 29 N LIG 1 -1.503 -2.725 -0.868 0.00 0.00 -0.289 N ATOM 30 H LIG 1 -1.929 -3.192 -0.079 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -1.919 -1.480 -1.266 0.00 0.00 +0.218 C ATOM 32 O LIG 1 -1.298 -0.846 -2.114 0.00 0.00 -0.275 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.169 -0.966 -0.560 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 C LIG 1 -2.871 -0.536 0.897 0.00 0.00 +0.048 C BRANCH 34 35 ATOM 35 C LIG 1 -2.377 0.880 1.157 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -3.022 1.774 2.074 0.00 0.00 -0.015 A ATOM 37 C LIG 1 -2.471 3.071 2.264 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -3.082 3.987 3.137 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -4.237 3.654 3.837 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.792 2.394 3.679 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -1.311 3.451 1.581 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -0.679 2.575 0.710 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.193 1.471 2.814 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -1.204 1.304 0.507 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -3.885 0.071 -1.449 0.00 0.00 +0.048 C BRANCH 45 46 ATOM 46 C LIG 1 -5.294 0.414 -1.002 0.00 0.00 -0.039 A ATOM 47 C LIG 1 -6.391 -0.487 -1.130 0.00 0.00 -0.015 A ATOM 48 C LIG 1 -7.658 -0.094 -0.626 0.00 0.00 -0.018 A ATOM 49 C LIG 1 -8.755 -0.967 -0.717 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -8.630 -2.219 -1.314 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -7.406 -2.613 -1.834 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.820 1.171 -0.044 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -6.755 2.061 0.038 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -6.304 -1.758 -1.747 0.00 0.00 +0.009 A ATOM 55 C LIG 1 -5.505 1.686 -0.440 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 33 ENDBRANCH 1 29 TORSDOF 18