REMARK Name = BDB044480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.432 0.341 -0.826 0.00 0.00 -0.304 N ATOM 2 H LIG 1 0.298 1.209 -0.323 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.623 -0.547 -0.903 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.583 -1.553 -1.607 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.814 -0.219 0.014 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.987 -0.832 -0.586 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.900 -1.806 -0.856 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.238 -0.264 -0.474 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.410 0.865 -0.015 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.387 -1.138 -1.013 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.651 -0.637 -0.485 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.810 0.359 -0.577 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.209 -1.174 0.636 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.920 -2.259 1.117 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.129 -0.305 1.118 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.872 -0.611 2.325 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.808 0.593 2.521 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.732 -1.869 2.152 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.942 -0.712 3.539 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.373 -1.209 -2.549 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.634 0.102 -3.257 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.575 0.952 -3.603 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.825 2.171 -4.237 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.133 2.547 -4.536 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.193 1.706 -4.202 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.946 0.489 -3.566 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.494 -0.747 1.422 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C LIG 1 -2.629 -0.562 2.428 0.00 0.00 +0.222 C ATOM 29 N LIG 1 -2.079 -0.685 3.806 0.00 0.00 -0.264 NA ATOM 30 C LIG 1 -2.799 -1.615 4.324 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -3.760 -2.169 3.364 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -3.661 -1.605 2.216 0.00 0.00 -0.264 NA ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.622 0.165 -1.655 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 C LIG 1 2.650 -0.768 -0.981 0.00 0.00 +0.162 C ATOM 35 O LIG 1 3.607 -1.215 -1.623 0.00 0.00 -0.295 OA BRANCH 34 36 ATOM 36 C LIG 1 2.538 -0.986 0.510 0.00 0.00 +0.172 C BRANCH 36 39 ATOM 37 N LIG 1 4.893 -0.975 1.302 0.00 0.00 -0.303 N ATOM 38 H LIG 1 5.636 -1.546 1.694 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.730 -1.668 1.125 0.00 0.00 +0.221 C ATOM 40 O LIG 1 3.667 -2.831 1.526 0.00 0.00 -0.275 OA BRANCH 37 41 ATOM 41 C LIG 1 5.268 0.360 0.818 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 6.442 0.292 -0.193 0.00 0.00 +0.234 C ATOM 43 N LIG 1 6.521 -0.889 -0.890 0.00 0.00 -0.308 N ATOM 44 H LIG 1 5.801 -1.592 -0.760 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 7.169 1.255 -0.434 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 7.551 -1.154 -1.871 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 8.818 -1.672 -1.230 0.00 0.00 +0.058 A ATOM 48 N LIG 1 8.920 -3.013 -1.040 0.00 0.00 -0.258 NA ATOM 49 C LIG 1 10.041 -3.470 -0.436 0.00 0.00 +0.111 A ATOM 50 C LIG 1 11.071 -2.656 0.003 0.00 0.00 +0.020 A ATOM 51 C LIG 1 10.947 -1.285 -0.187 0.00 0.00 +0.003 A ATOM 52 C LIG 1 9.807 -0.782 -0.808 0.00 0.00 +0.025 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 53 ATOM 53 C LIG 1 5.568 1.339 1.981 0.00 0.00 +0.015 C ATOM 54 C LIG 1 4.279 1.667 2.747 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 7.172 1.852 3.912 0.00 0.00 +0.004 C ATOM 56 C LIG 1 6.670 0.809 2.923 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 41 53 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 57 ATOM 57 C LIG 1 2.309 1.514 -1.932 0.00 0.00 +0.033 C BRANCH 57 58 ATOM 58 C LIG 1 1.690 2.330 -3.087 0.00 0.00 -0.015 C ATOM 59 C LIG 1 2.541 3.581 -3.335 0.00 0.00 +0.007 C ATOM 60 C LIG 1 0.240 2.742 -2.838 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 33 57 ENDBRANCH 1 33 TORSDOF 22