REMARK Name = BDB043287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 -2.186 0.302 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.727 -1.943 -0.853 0.00 0.00 +0.249 C ATOM 3 N LIG 1 1.546 -0.768 -1.547 0.00 0.00 -0.307 N ATOM 4 H LIG 1 0.942 -0.083 -1.106 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.676 -2.702 -1.055 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 2.453 -0.270 -2.583 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.607 0.502 -3.625 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.024 0.331 -5.101 0.00 0.00 -0.015 C ATOM 9 C LIG 1 1.819 -1.102 -5.598 0.00 0.00 +0.007 C ATOM 10 C LIG 1 3.451 0.794 -5.384 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 3.553 0.631 -1.954 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 2.932 1.548 -1.033 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 3.647 2.159 -0.752 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.633 -0.190 -1.246 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 5.739 0.687 -0.705 0.00 0.00 +0.216 C ATOM 16 N LIG 1 6.788 -0.033 -0.176 0.00 0.00 -0.315 N ATOM 17 H LIG 1 6.709 -1.042 -0.125 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 5.677 1.912 -0.698 0.00 0.00 -0.276 OA BRANCH 16 19 ATOM 19 C LIG 1 7.863 0.607 0.556 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 7.477 0.912 2.017 0.00 0.00 +0.003 C ATOM 21 C LIG 1 7.227 -0.385 2.795 0.00 0.00 +0.009 C BRANCH 20 22 ATOM 22 C LIG 1 8.580 1.768 2.670 0.00 0.00 +0.001 C ATOM 23 C LIG 1 8.232 2.250 4.071 0.00 0.00 +0.004 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -0.437 -1.297 0.345 0.00 0.00 -0.292 N ATOM 25 H LIG 1 -0.675 -0.994 1.277 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 -1.470 -1.458 -0.555 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -1.406 -2.224 -1.510 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.696 -0.604 -0.239 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.479 -1.331 0.880 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.492 -0.558 1.713 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -5.583 -1.234 2.350 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -6.518 -0.474 3.102 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -7.614 -1.101 3.717 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -7.804 -2.477 3.619 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.896 -3.244 2.906 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.348 0.908 3.240 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.261 1.551 2.663 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.803 -2.632 2.285 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.337 0.824 1.919 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.510 -0.405 -1.539 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -4.404 0.822 -1.534 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.811 0.772 -1.309 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -6.541 1.990 -1.299 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -7.925 1.983 -1.060 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -8.609 0.792 -0.825 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -7.916 -0.409 -0.835 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.882 3.207 -1.522 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.511 3.247 -1.754 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -6.540 -0.419 -1.080 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -3.779 2.065 -1.758 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 N LIG 1 1.331 -2.076 1.623 0.00 0.00 -0.291 NA ATOM 52 H LIG 1 2.067 -2.787 1.638 0.00 0.00 +0.124 HD BRANCH 51 54 ATOM 53 C LIG 1 2.666 -0.841 3.249 0.00 0.00 +0.020 C ATOM 54 C LIG 1 1.944 -0.776 1.911 0.00 0.00 +0.079 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 19