REMARK Name = BDB044468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.605 -1.014 -1.033 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.233 -0.488 -1.817 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.741 -0.555 -0.402 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.421 -1.266 0.337 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.067 0.930 -0.682 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -3.377 1.290 -0.153 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.473 1.257 0.856 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.519 1.039 -0.886 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.484 0.611 -2.041 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.850 1.341 -0.160 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.890 1.394 -1.186 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -6.915 0.628 -1.849 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.260 2.579 -1.746 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.022 3.684 -1.286 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.921 2.330 -2.901 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.359 3.485 -3.631 0.00 0.00 +0.230 C ATOM 17 C LIG 1 -7.247 3.990 -4.531 0.00 0.00 +0.048 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -6.187 0.263 0.881 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -5.496 0.458 2.212 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -4.573 -0.487 2.678 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.912 -0.294 3.891 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.175 0.839 4.657 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.104 1.777 4.213 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.765 1.587 2.999 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -0.972 1.900 -0.202 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 -0.875 2.180 1.315 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -0.488 0.952 2.137 0.00 0.00 +0.007 C ATOM 28 C LIG 1 0.153 3.291 1.559 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 29 ATOM 29 C LIG 1 -0.166 -2.412 -0.955 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 -0.960 -3.233 -2.000 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -0.783 -4.767 -2.012 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -0.669 -5.397 -0.621 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -0.704 -6.927 -0.682 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.064 -7.508 -1.944 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.969 -6.567 -2.546 0.00 0.00 +0.000 C ATOM 36 C LIG 1 0.346 -5.231 -2.954 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 1.374 -2.466 -1.137 0.00 0.00 +0.139 C BRANCH 37 38 ATOM 38 O LIG 1 1.700 -1.866 -2.402 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 2.664 -1.923 -2.513 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.098 -1.715 -0.001 0.00 0.00 +0.073 C BRANCH 40 42 ATOM 41 C LIG 1 4.377 -2.760 -0.549 0.00 0.00 +0.017 C ATOM 42 C LIG 1 3.604 -1.855 0.075 0.00 0.00 +0.010 C BRANCH 42 43 ATOM 43 C LIG 1 4.243 -0.881 1.017 0.00 0.00 +0.240 C ATOM 44 N LIG 1 5.355 -0.255 0.513 0.00 0.00 -0.311 N ATOM 45 H LIG 1 5.646 -0.446 -0.436 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 3.740 -0.642 2.107 0.00 0.00 -0.271 OA BRANCH 44 47 ATOM 47 C LIG 1 6.067 0.778 1.246 0.00 0.00 +0.112 C BRANCH 47 48 ATOM 48 C LIG 1 5.688 2.224 0.830 0.00 0.00 -0.007 C ATOM 49 C LIG 1 4.178 2.474 1.030 0.00 0.00 +0.014 C ATOM 50 C LIG 1 6.020 2.456 -0.657 0.00 0.00 +0.014 C BRANCH 48 51 ATOM 51 C LIG 1 6.453 3.233 1.741 0.00 0.00 +0.091 C BRANCH 51 52 ATOM 52 N LIG 1 7.921 3.108 1.651 0.00 0.00 -0.308 NA ATOM 53 C LIG 1 8.522 3.022 2.985 0.00 0.00 +0.104 C ATOM 54 C LIG 1 8.511 4.235 0.923 0.00 0.00 +0.104 C ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 22