REMARK Name = BDB043739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.004 0.683 -1.396 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.500 -0.908 -2.684 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.520 -1.462 -3.535 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.358 -0.169 -2.624 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.416 -0.272 -3.581 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.575 -1.194 -1.718 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.470 0.028 -1.367 0.00 0.00 +0.146 C BRANCH 7 8 ATOM 8 O LIG 1 -4.742 -0.465 -0.929 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -5.320 0.289 -0.686 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.724 0.947 -2.562 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 P LIG 1 -4.545 2.452 -2.058 0.00 0.00 +0.335 P ATOM 12 O LIG 1 -5.737 2.226 -1.176 0.00 0.00 -0.258 OA BRANCH 11 14 ATOM 13 C LIG 1 -3.516 3.678 -0.023 0.00 0.00 +0.204 C ATOM 14 O LIG 1 -3.377 3.344 -1.391 0.00 0.00 -0.311 OA ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 O LIG 1 -4.853 3.223 -3.436 0.00 0.00 -0.311 OA ATOM 16 C LIG 1 -5.552 4.448 -3.344 0.00 0.00 +0.204 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.006 -1.969 -0.505 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.946 -2.820 0.374 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.963 -3.656 -0.408 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.724 -4.625 0.502 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.982 -4.080 1.909 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.950 -2.559 1.956 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.590 -2.015 1.518 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.986 -0.074 -0.632 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.794 -0.439 -1.141 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 0.986 -0.135 0.745 0.00 0.00 +0.234 C ATOM 27 O LIG 1 0.077 0.331 1.430 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.217 -0.844 1.345 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.388 -0.010 1.090 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.536 0.830 1.632 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.046 -0.037 -0.100 0.00 0.00 +0.401 C ATOM 32 O LIG 1 3.790 -0.819 -1.004 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 4.959 0.956 -0.121 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 5.741 1.209 -1.317 0.00 0.00 +0.107 C ATOM 35 C LIG 1 6.631 2.407 -0.957 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.640 0.017 -1.659 0.00 0.00 +0.055 C ATOM 37 C LIG 1 4.844 1.603 -2.497 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 2.006 -1.089 2.847 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.084 -1.949 3.466 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.116 -1.370 4.217 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.111 -2.169 4.786 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.082 -3.550 4.608 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.064 -4.136 3.858 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.069 -3.340 3.289 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.558 2.025 -1.898 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.938 3.010 -0.842 0.00 0.00 +0.061 A ATOM 47 N LIG 1 2.037 3.822 -1.027 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 2.107 4.583 0.039 0.00 0.00 +0.196 A ATOM 49 N LIG 1 1.100 4.304 0.914 0.00 0.00 -0.351 N ATOM 50 H LIG 1 0.946 4.755 1.804 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.336 3.313 0.360 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19