REMARK Name = BDB000873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 0.670 -2.472 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.653 -0.442 -2.314 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.234 -1.542 -1.559 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.015 -1.551 -0.901 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.829 -0.441 -1.031 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.046 -0.526 -0.325 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.353 -1.587 0.446 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.465 -2.582 0.486 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.297 -2.618 -0.162 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.411 0.668 -1.820 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.389 2.735 -3.591 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.288 1.687 -3.261 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.987 0.538 -0.431 0.00 0.00 -0.284 N ATOM 14 H LIG 1 3.175 0.723 -1.412 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.941 0.797 0.498 0.00 0.00 +0.120 A ATOM 16 N LIG 1 5.095 1.459 0.175 0.00 0.00 -0.264 N ATOM 17 H LIG 1 5.376 1.803 -0.735 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.933 1.643 1.215 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.269 1.104 2.252 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.028 0.559 1.850 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 5.855 1.131 3.623 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.037 0.186 3.788 0.00 0.00 +0.223 C ATOM 23 N LIG 1 7.947 0.237 2.745 0.00 0.00 -0.285 N ATOM 24 H LIG 1 7.667 0.833 1.964 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 7.153 -0.487 4.811 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.143 -0.489 2.594 0.00 0.00 +0.036 A ATOM 27 C LIG 1 9.846 -0.314 1.396 0.00 0.00 +0.056 A ATOM 28 C LIG 1 11.040 -1.015 1.175 0.00 0.00 +0.128 A ATOM 29 C LIG 1 11.549 -1.886 2.143 0.00 0.00 +0.033 A ATOM 30 C LIG 1 10.851 -2.054 3.337 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.655 -1.361 3.559 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 N LIG 1 11.759 -0.833 -0.091 0.00 0.00 +0.056 N ATOM 33 O LIG 1 12.786 -1.503 -0.274 0.00 0.00 -0.126 OA ATOM 34 O LIG 1 11.297 -0.020 -0.906 0.00 0.00 -0.126 OA ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 35 ATOM 35 O LIG 1 -2.882 -0.574 -2.909 0.00 0.00 -0.488 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.799 0.462 -2.531 0.00 0.00 +0.230 C BRANCH 36 37 ATOM 37 C LIG 1 -5.184 -0.167 -2.400 0.00 0.00 +0.056 C BRANCH 37 38 ATOM 38 C LIG 1 -6.221 0.869 -1.960 0.00 0.00 +0.087 C BRANCH 38 39 ATOM 39 N LIG 1 -7.592 0.334 -1.914 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -7.726 -0.784 -0.968 0.00 0.00 +0.085 C ATOM 41 C LIG 1 -9.171 -1.000 -0.515 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -9.721 0.231 0.231 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -9.039 1.521 -0.257 0.00 0.00 +0.021 C ATOM 44 C LIG 1 -8.587 1.397 -1.708 0.00 0.00 +0.085 C BRANCH 42 45 ATOM 45 C LIG 1 -9.577 0.106 1.752 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 O LIG 1 -10.505 -0.834 2.281 0.00 0.00 -0.395 OA ATOM 47 H LIG 1 -10.336 -1.699 1.873 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 14