REMARK Name = BDB042246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.047 1.773 -1.418 0.00 0.00 +0.025 S ATOM 2 O LIG 1 -0.394 1.791 -2.802 0.00 0.00 -0.164 OA ATOM 3 O LIG 1 0.495 2.990 -0.764 0.00 0.00 -0.164 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.310 1.118 -0.477 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.994 1.945 0.414 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -3.045 1.419 1.169 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -3.407 0.073 1.047 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.721 -0.743 0.144 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -1.671 -0.223 -0.622 0.00 0.00 +0.031 A BRANCH 7 10 ATOM 10 O LIG 1 -4.453 -0.302 1.841 0.00 0.00 -0.489 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.712 -1.695 2.015 0.00 0.00 +0.261 C BRANCH 11 12 ATOM 12 C LIG 1 -5.738 -2.234 1.008 0.00 0.00 +0.170 C ATOM 13 O LIG 1 -5.945 -3.630 1.302 0.00 0.00 -0.371 OA ATOM 14 C LIG 1 -6.904 -4.192 0.401 0.00 0.00 +0.175 C ATOM 15 C LIG 1 -8.248 -3.456 0.495 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -8.095 -2.020 0.176 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -7.069 -1.444 1.080 0.00 0.00 +0.119 C BRANCH 16 18 ATOM 18 C LIG 1 -9.393 -1.325 0.304 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -9.441 0.134 -0.252 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -10.717 0.853 0.067 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.627 2.217 -0.513 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.280 2.258 -2.028 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.113 3.700 -2.499 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.047 1.517 -2.336 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.912 1.465 -3.346 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -9.082 0.162 -1.767 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -11.938 0.143 -0.371 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -13.246 0.731 0.215 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -14.408 0.086 -0.217 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -15.694 0.333 0.209 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -16.572 -0.498 -0.364 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -17.903 -0.459 -0.064 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -18.558 -1.105 -0.486 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -18.432 0.426 0.850 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -17.464 1.393 1.477 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -19.624 0.404 1.136 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -15.932 -1.466 -1.314 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -16.093 -2.916 -0.841 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -16.457 -1.304 -2.744 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -16.154 1.308 1.160 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -14.449 -1.014 -1.209 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -13.251 1.664 1.018 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -18.014 2.368 2.478 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -18.566 3.624 1.840 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -19.913 3.691 1.449 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -20.418 4.844 0.848 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -19.578 5.929 0.635 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -20.063 7.037 0.060 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -18.240 5.884 1.010 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -17.732 4.729 1.607 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 54 ATOM 51 C LIG 1 3.497 -1.203 -1.074 0.00 0.00 +0.121 A ATOM 52 C LIG 1 2.808 -1.072 -2.281 0.00 0.00 +0.047 A ATOM 53 C LIG 1 1.755 -0.159 -2.395 0.00 0.00 +0.031 A ATOM 54 C LIG 1 1.392 0.616 -1.290 0.00 0.00 +0.094 A ATOM 55 C LIG 1 2.080 0.502 -0.080 0.00 0.00 +0.031 A ATOM 56 C LIG 1 3.128 -0.412 0.020 0.00 0.00 +0.047 A BRANCH 51 57 ATOM 57 O LIG 1 4.543 -2.050 -0.833 0.00 0.00 -0.489 OA BRANCH 57 58 ATOM 58 C LIG 1 4.951 -2.907 -1.900 0.00 0.00 +0.261 C BRANCH 58 61 ATOM 59 N LIG 1 8.599 -3.613 -0.829 0.00 0.00 -0.296 NA ATOM 60 C LIG 1 7.378 -2.831 -1.155 0.00 0.00 +0.119 C ATOM 61 C LIG 1 6.162 -3.740 -1.458 0.00 0.00 +0.170 C ATOM 62 O LIG 1 6.466 -4.673 -2.512 0.00 0.00 -0.371 OA ATOM 63 C LIG 1 7.601 -5.470 -2.155 0.00 0.00 +0.175 C ATOM 64 C LIG 1 8.834 -4.587 -1.919 0.00 0.00 +0.112 C BRANCH 59 65 ATOM 65 C LIG 1 9.774 -2.728 -0.676 0.00 0.00 +0.104 C BRANCH 65 71 ATOM 66 C LIG 1 10.625 -0.087 4.417 0.00 0.00 +0.025 C ATOM 67 C LIG 1 10.823 -0.932 3.160 0.00 0.00 +0.065 C ATOM 68 N LIG 1 9.818 -2.005 3.148 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 9.957 -2.633 3.938 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 9.863 -2.763 1.887 0.00 0.00 +0.101 C ATOM 71 C LIG 1 9.792 -1.859 0.622 0.00 0.00 +0.085 C ATOM 72 N LIG 1 10.827 -0.782 0.608 0.00 0.00 -0.287 NA ATOM 73 C LIG 1 10.745 -0.039 1.890 0.00 0.00 +0.103 C BRANCH 72 74 ATOM 74 C LIG 1 12.202 -1.242 0.322 0.00 0.00 +0.181 C BRANCH 74 75 ATOM 75 C LIG 1 13.154 -0.071 -0.041 0.00 0.00 +0.234 C ATOM 76 N LIG 1 14.502 -0.417 -0.138 0.00 0.00 -0.268 N ATOM 77 C LIG 1 15.538 0.410 -0.512 0.00 0.00 +0.057 A ATOM 78 C LIG 1 16.706 -0.241 -0.538 0.00 0.00 +0.048 A ATOM 79 N LIG 1 17.868 0.380 -0.896 0.00 0.00 -0.324 N ATOM 80 H LIG 1 18.749 -0.118 -0.918 0.00 0.00 +0.169 HD ATOM 81 C LIG 1 17.923 1.711 -1.249 0.00 0.00 +0.253 A ATOM 82 C LIG 1 16.619 2.461 -1.210 0.00 0.00 +0.023 A ATOM 83 O LIG 1 18.978 2.240 -1.583 0.00 0.00 -0.268 OA ATOM 84 C LIG 1 16.581 -1.684 -0.155 0.00 0.00 +0.023 C ATOM 85 C LIG 1 16.970 -2.614 -1.308 0.00 0.00 +0.019 C ATOM 86 C LIG 1 17.394 -2.015 1.102 0.00 0.00 +0.019 C ATOM 87 C LIG 1 15.492 1.802 -0.869 0.00 0.00 +0.034 A ATOM 88 C LIG 1 15.055 -1.764 0.132 0.00 0.00 +0.126 C ATOM 89 O LIG 1 12.732 1.066 -0.258 0.00 0.00 -0.274 OA BRANCH 82 90 ATOM 90 C LIG 1 16.639 3.909 -1.605 0.00 0.00 +0.075 C BRANCH 90 91 ATOM 91 C LIG 1 16.919 4.836 -0.443 0.00 0.00 -0.043 A ATOM 92 C LIG 1 18.238 5.191 -0.116 0.00 0.00 +0.007 A ATOM 93 C LIG 1 18.493 6.036 0.964 0.00 0.00 +0.038 A ATOM 94 C LIG 1 17.433 6.524 1.718 0.00 0.00 +0.123 A ATOM 95 F LIG 1 17.679 7.332 2.758 0.00 0.00 -0.205 F ATOM 96 C LIG 1 16.121 6.180 1.418 0.00 0.00 +0.038 A ATOM 97 C LIG 1 15.863 5.332 0.339 0.00 0.00 +0.007 A ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 74 75 ENDBRANCH 72 74 ENDBRANCH 65 71 ENDBRANCH 59 65 ENDBRANCH 58 61 ENDBRANCH 57 58 ENDBRANCH 51 57 ENDBRANCH 1 54 TORSDOF 20