REMARK Name = BDB045340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.073 -2.562 -0.620 0.00 0.00 +0.237 C ATOM 2 N LIG 1 4.245 -1.460 -0.803 0.00 0.00 -0.284 N ATOM 3 C LIG 1 4.745 -0.074 -0.893 0.00 0.00 +0.167 C ATOM 4 C LIG 1 3.790 0.807 -1.714 0.00 0.00 +0.067 C ATOM 5 C LIG 1 2.357 0.672 -1.276 0.00 0.00 -0.040 A ATOM 6 C LIG 1 1.937 -0.482 -0.604 0.00 0.00 -0.023 A ATOM 7 C LIG 1 0.602 -0.575 -0.177 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.317 0.443 -0.442 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.102 1.572 -1.141 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.432 1.685 -1.557 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.882 -1.617 -0.291 0.00 0.00 +0.144 C ATOM 12 O LIG 1 4.643 -3.610 -0.115 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 5.001 0.549 0.506 0.00 0.00 +0.234 C ATOM 14 N LIG 1 5.829 1.655 0.482 0.00 0.00 -0.307 N ATOM 15 H LIG 1 6.543 1.661 -0.233 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.484 0.128 1.539 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 6.189 2.338 1.720 0.00 0.00 +0.103 C ATOM 18 C LIG 1 7.428 3.183 1.476 0.00 0.00 -0.024 A ATOM 19 C LIG 1 7.353 4.578 1.297 0.00 0.00 -0.042 A ATOM 20 C LIG 1 8.527 5.304 1.046 0.00 0.00 +0.004 A ATOM 21 C LIG 1 9.760 4.657 0.956 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.835 3.278 1.126 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.052 5.329 1.439 0.00 0.00 +0.035 C ATOM 24 C LIG 1 4.818 4.432 1.384 0.00 0.00 +0.007 C ATOM 25 C LIG 1 8.678 2.544 1.385 0.00 0.00 +0.006 A ATOM 26 C LIG 1 5.019 3.187 2.245 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 8 27 ATOM 27 O LIG 1 -1.568 0.216 0.056 0.00 0.00 -0.487 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.647 1.009 -0.424 0.00 0.00 +0.193 C ATOM 29 C LIG 1 -3.871 0.762 0.463 0.00 0.00 +0.153 C ATOM 30 N LIG 1 -5.027 0.883 -0.416 0.00 0.00 -0.285 N ATOM 31 C LIG 1 -6.263 1.392 -0.073 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -7.082 1.692 -0.951 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -4.609 0.884 -1.830 0.00 0.00 +0.166 C ATOM 34 C LIG 1 -3.122 0.538 -1.794 0.00 0.00 +0.078 C BRANCH 33 35 ATOM 35 C LIG 1 -5.334 -0.162 -2.695 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -5.736 -1.278 -1.997 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -5.785 -1.184 -0.992 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.393 -0.074 -3.919 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -6.472 -2.373 -2.603 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -6.314 -3.626 -1.752 0.00 0.00 -0.024 A ATOM 41 C LIG 1 -7.415 -4.438 -1.419 0.00 0.00 -0.042 A ATOM 42 C LIG 1 -7.218 -5.576 -0.619 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.942 -5.931 -0.184 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.846 -5.153 -0.542 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -8.813 -4.097 -1.869 0.00 0.00 +0.035 C ATOM 46 C LIG 1 -8.825 -3.160 -3.074 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -5.027 -4.016 -1.328 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -7.938 -1.954 -2.805 0.00 0.00 +0.027 C ENDBRANCH 36 39 ENDBRANCH 33 35 BRANCH 31 49 ATOM 49 C LIG 1 -6.646 1.552 1.426 0.00 0.00 +0.164 C BRANCH 49 50 ATOM 50 C LIG 1 -7.462 0.357 2.011 0.00 0.00 -0.011 C ATOM 51 C LIG 1 -7.880 0.688 3.462 0.00 0.00 +0.013 C ATOM 52 C LIG 1 -6.596 -0.916 2.061 0.00 0.00 +0.013 C ATOM 53 C LIG 1 -8.735 0.048 1.202 0.00 0.00 +0.013 C ENDBRANCH 49 50 BRANCH 49 54 ATOM 54 N LIG 1 -7.408 2.806 1.465 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -8.222 2.827 0.863 0.00 0.00 +0.150 HD ATOM 56 C LIG 1 -6.746 4.014 1.597 0.00 0.00 +0.230 C ATOM 57 O LIG 1 -5.560 4.087 1.909 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 -7.604 5.264 1.303 0.00 0.00 +0.137 C ATOM 59 C LIG 1 -8.814 5.316 2.232 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 -8.061 5.293 -0.102 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 -8.574 4.447 -0.342 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.959 5.468 -1.039 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 49 54 ENDBRANCH 31 49 ENDBRANCH 27 28 ENDBRANCH 8 27 BRANCH 1 63 ATOM 63 C LIG 1 6.558 -2.510 -1.073 0.00 0.00 +0.164 C BRANCH 63 65 ATOM 64 C LIG 1 7.833 -2.118 0.993 0.00 0.00 +0.230 C ATOM 65 N LIG 1 7.309 -3.017 0.076 0.00 0.00 -0.302 N ATOM 66 H LIG 1 6.961 -3.894 0.452 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 7.928 -0.917 0.746 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 8.248 -2.775 2.330 0.00 0.00 +0.137 C ATOM 69 C LIG 1 7.022 -2.824 3.241 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 10.595 -2.127 2.279 0.00 0.00 +0.101 C ATOM 71 N LIG 1 9.334 -2.032 3.002 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 9.459 -2.396 3.942 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 C LIG 1 6.838 -3.311 -2.381 0.00 0.00 -0.011 C ATOM 74 C LIG 1 8.329 -3.159 -2.758 0.00 0.00 +0.013 C ATOM 75 C LIG 1 5.995 -2.730 -3.533 0.00 0.00 +0.013 C ATOM 76 C LIG 1 6.531 -4.815 -2.256 0.00 0.00 +0.013 C ENDBRANCH 63 73 ENDBRANCH 1 63 TORSDOF 16