REMARK Name = BDB044093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.300 -1.233 -0.519 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.763 -0.610 -0.510 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.734 -1.507 -0.318 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.909 -2.233 0.368 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.616 0.496 -1.035 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.157 -1.076 -0.005 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -6.441 -0.015 -0.008 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.098 0.012 -0.305 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.659 0.898 -0.540 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -6.979 -1.012 0.477 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -9.409 0.881 0.768 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -8.657 1.037 -0.379 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -7.216 1.303 -0.309 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -6.927 1.883 -1.694 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -7.848 1.079 -2.604 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -9.095 0.864 -1.757 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -8.934 1.094 1.889 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -10.883 0.452 0.604 0.00 0.00 +0.165 C BRANCH 18 21 ATOM 19 C LIG 1 -12.716 -1.604 3.223 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -12.478 -0.951 1.891 0.00 0.00 +0.211 C ATOM 21 N LIG 1 -11.300 -0.258 1.812 0.00 0.00 -0.304 N ATOM 22 H LIG 1 -10.750 -0.081 2.650 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -13.271 -1.040 0.958 0.00 0.00 -0.276 OA ENDBRANCH 18 21 BRANCH 18 24 ATOM 24 C LIG 1 -11.782 1.649 0.236 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 -12.300 2.422 1.403 0.00 0.00 +0.038 A ATOM 26 N LIG 1 -13.598 2.318 1.838 0.00 0.00 -0.348 N ATOM 27 H LIG 1 -14.311 1.712 1.450 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -13.744 3.159 2.901 0.00 0.00 +0.196 A ATOM 29 N LIG 1 -12.623 3.784 3.179 0.00 0.00 -0.244 NA ATOM 30 C LIG 1 -11.713 3.326 2.262 0.00 0.00 +0.133 A ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 31 ATOM 31 C LIG 1 -4.556 -2.473 -0.528 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -4.876 -2.589 -2.001 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -6.208 -2.556 -2.439 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.520 -2.698 -3.793 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.503 -2.883 -4.726 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.176 -2.933 -4.301 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.863 -2.784 -2.948 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 38 ATOM 38 C LIG 1 0.335 -0.783 0.819 0.00 0.00 +0.234 C ATOM 39 N LIG 1 1.710 -0.735 0.794 0.00 0.00 -0.308 N ATOM 40 H LIG 1 2.223 -1.146 0.021 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -0.327 -0.517 1.819 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 2.558 -0.371 1.925 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 C LIG 1 2.649 -1.498 2.982 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.406 -2.797 2.633 0.00 0.00 -0.015 C ATOM 45 C LIG 1 3.567 -3.641 3.903 0.00 0.00 +0.007 C ATOM 46 C LIG 1 2.707 -3.637 1.564 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 42 43 BRANCH 42 47 ATOM 47 C LIG 1 3.942 0.083 1.380 0.00 0.00 +0.143 C BRANCH 47 48 ATOM 48 O LIG 1 4.335 -0.874 0.376 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 5.181 -0.605 -0.033 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 3.846 1.475 0.741 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 C LIG 1 5.046 2.331 1.087 0.00 0.00 +0.216 C ATOM 52 N LIG 1 6.216 1.924 0.495 0.00 0.00 -0.304 N ATOM 53 H LIG 1 6.117 1.300 -0.305 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.962 3.304 1.826 0.00 0.00 -0.276 OA BRANCH 52 55 ATOM 55 C LIG 1 7.422 2.776 0.503 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C LIG 1 8.276 2.180 -0.631 0.00 0.00 +0.234 C ATOM 57 N LIG 1 8.635 0.858 -0.416 0.00 0.00 -0.302 N ATOM 58 H LIG 1 8.156 0.412 0.359 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 8.504 2.772 -1.681 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 8.873 0.003 -1.575 0.00 0.00 +0.163 C BRANCH 60 61 ATOM 61 C LIG 1 7.468 -0.433 -2.046 0.00 0.00 +0.231 C ATOM 62 O LIG 1 6.461 -0.345 -1.337 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 7.386 -0.958 -3.305 0.00 0.00 -0.328 N ATOM 64 H LIG 1 7.987 -0.572 -4.022 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 6.443 -1.157 -3.621 0.00 0.00 +0.145 HD ENDBRANCH 60 61 BRANCH 60 66 ATOM 66 C LIG 1 9.698 -1.242 -1.225 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 11.091 -0.910 -0.745 0.00 0.00 -0.045 A ATOM 68 C LIG 1 11.379 -0.875 0.627 0.00 0.00 +0.004 A ATOM 69 C LIG 1 12.657 -0.535 1.074 0.00 0.00 +0.000 A ATOM 70 C LIG 1 13.658 -0.231 0.153 0.00 0.00 +0.000 A ATOM 71 C LIG 1 13.385 -0.269 -1.213 0.00 0.00 +0.000 A ATOM 72 C LIG 1 12.106 -0.604 -1.661 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 60 66 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 73 ATOM 73 C LIG 1 8.134 2.772 1.866 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 9.070 3.980 2.089 0.00 0.00 -0.015 C ATOM 75 C LIG 1 10.244 4.025 1.110 0.00 0.00 +0.007 C ATOM 76 C LIG 1 9.607 3.957 3.524 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 55 73 ENDBRANCH 52 55 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 42 47 ENDBRANCH 39 42 ENDBRANCH 1 38 BRANCH 1 77 ATOM 77 C LIG 1 0.096 -0.255 -1.642 0.00 0.00 +0.086 C BRANCH 77 78 ATOM 78 C LIG 1 -0.360 -0.665 -2.999 0.00 0.00 +0.038 A ATOM 79 N LIG 1 -1.456 -0.102 -3.604 0.00 0.00 -0.348 N ATOM 80 H LIG 1 -2.085 0.572 -3.178 0.00 0.00 +0.166 HD ATOM 81 C LIG 1 -1.560 -0.646 -4.850 0.00 0.00 +0.196 A ATOM 82 N LIG 1 -0.623 -1.542 -5.066 0.00 0.00 -0.244 NA ATOM 83 C LIG 1 0.131 -1.561 -3.923 0.00 0.00 +0.133 A ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 28