REMARK Name = BDB046317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.428 1.613 1.886 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.571 2.130 2.832 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.478 2.237 2.385 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.283 3.054 3.153 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.408 2.422 0.553 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.479 3.823 0.846 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.341 4.059 1.309 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.496 2.070 -0.481 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.810 2.891 -0.447 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.599 2.669 -1.745 0.00 0.00 +0.216 C ATOM 11 N LIG 1 3.859 1.362 -2.082 0.00 0.00 -0.315 N ATOM 12 H LIG 1 3.734 0.638 -1.389 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.976 3.613 -2.437 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 4.623 1.019 -3.268 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 6.139 1.167 -3.083 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 6.724 0.286 -2.002 0.00 0.00 -0.042 A ATOM 17 C LIG 1 6.549 -1.106 -2.023 0.00 0.00 +0.049 A ATOM 18 C LIG 1 7.085 -1.919 -1.019 0.00 0.00 +0.120 A ATOM 19 C LIG 1 7.818 -1.337 0.014 0.00 0.00 +0.045 A ATOM 20 C LIG 1 8.018 0.045 0.036 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.478 0.851 -0.967 0.00 0.00 +0.004 A BRANCH 18 22 ATOM 22 O LIG 1 6.818 -3.253 -1.165 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 7.370 -4.129 -0.190 0.00 0.00 +0.277 C ENDBRANCH 18 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 24 C LIG 1 3.672 2.747 0.832 0.00 0.00 -0.005 C ATOM 25 C LIG 1 4.888 3.683 0.796 0.00 0.00 +0.008 C ATOM 26 C LIG 1 4.130 1.327 1.161 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 27 ATOM 27 C LIG 1 0.365 0.065 1.796 0.00 0.00 +0.025 C BRANCH 27 28 ATOM 28 C LIG 1 -0.915 -0.736 1.405 0.00 0.00 -0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -1.688 -1.386 2.603 0.00 0.00 -0.014 C ATOM 30 C LIG 1 -0.828 -2.396 3.376 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.319 -0.399 3.581 0.00 0.00 +0.007 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -1.836 -0.010 0.402 0.00 0.00 +0.039 C BRANCH 32 37 ATOM 33 C LIG 1 -5.297 -1.452 -0.357 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -4.980 -2.470 -1.277 0.00 0.00 +0.162 A ATOM 35 C LIG 1 -3.648 -2.670 -1.650 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -2.635 -1.872 -1.111 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -2.936 -0.865 -0.190 0.00 0.00 -0.043 A ATOM 38 C LIG 1 -4.273 -0.661 0.181 0.00 0.00 +0.053 A BRANCH 34 39 ATOM 39 O LIG 1 -6.039 -3.204 -1.753 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 -5.755 -4.240 -2.682 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 33 41 ATOM 41 O LIG 1 -6.625 -1.320 -0.036 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 -7.015 -0.185 0.735 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 C LIG 1 -8.540 -0.160 0.819 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 -9.184 0.089 -0.540 0.00 0.00 +0.163 C BRANCH 44 46 ATOM 45 C LIG 1 -9.378 1.677 -2.270 0.00 0.00 +0.193 C ATOM 46 O LIG 1 -8.868 1.415 -0.968 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 22