REMARK Name = BDB042342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.631 3.240 0.374 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.802 1.866 0.191 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.951 1.387 -0.439 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -3.928 2.289 -0.877 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.776 3.658 -0.675 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.628 4.128 -0.043 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -3.237 0.083 -0.722 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.531 -0.978 -0.083 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -3.080 -1.346 1.306 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -2.426 -0.536 2.303 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -3.087 -0.576 3.578 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -4.113 -1.714 3.734 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -5.166 -1.569 2.722 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -4.621 -1.259 1.388 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -6.217 -2.588 2.757 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -5.888 -4.004 2.172 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -6.315 -4.234 0.758 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -5.946 -5.610 0.364 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -6.511 -6.701 1.311 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -6.039 -8.082 0.869 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -6.099 -6.466 2.701 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -6.543 -7.143 3.320 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -6.431 -5.102 3.131 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -7.740 -3.949 0.472 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -7.910 -2.625 -0.309 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -9.211 -2.134 -0.359 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -9.575 -0.859 -0.824 0.00 0.00 +0.058 A ATOM 28 C LIG 1 -10.956 -0.719 -0.861 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -11.608 0.398 -1.246 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 -10.812 1.440 -1.596 0.00 0.00 +0.115 A ATOM 31 C LIG 1 -9.409 1.397 -1.602 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -11.643 -2.011 -0.470 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -12.277 -2.667 -1.702 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -12.684 -1.786 0.624 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -8.779 0.208 -1.203 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -10.442 -2.837 0.049 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -6.964 -2.065 -0.865 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 -8.594 2.599 -2.006 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 C LIG 1 -8.521 3.659 -0.933 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -9.273 4.835 -1.050 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -9.203 5.823 -0.063 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -8.381 5.628 1.045 0.00 0.00 +0.018 A ATOM 43 BR LIG 1 -8.279 6.981 2.369 0.00 0.00 -0.050 Br ATOM 44 C LIG 1 -7.636 4.459 1.183 0.00 0.00 +0.015 A ATOM 45 C LIG 1 -7.704 3.475 0.197 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 46 ATOM 46 O LIG 1 -0.552 3.842 0.955 0.00 0.00 -0.489 OA BRANCH 46 47 ATOM 47 C LIG 1 0.690 3.133 1.050 0.00 0.00 +0.261 C BRANCH 47 50 ATOM 48 N LIG 1 3.752 2.443 -1.229 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 2.729 2.224 -0.166 0.00 0.00 +0.119 C ATOM 50 C LIG 1 1.432 3.073 -0.298 0.00 0.00 +0.170 C ATOM 51 O LIG 1 1.784 4.401 -0.718 0.00 0.00 -0.371 OA ATOM 52 C LIG 1 2.351 4.398 -2.037 0.00 0.00 +0.175 C ATOM 53 C LIG 1 3.099 3.095 -2.380 0.00 0.00 +0.112 C BRANCH 48 54 ATOM 54 C LIG 1 4.882 3.240 -0.687 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 7.724 5.780 -3.643 0.00 0.00 +0.025 C ATOM 56 C LIG 1 8.305 4.495 -3.047 0.00 0.00 +0.065 C ATOM 57 N LIG 1 8.408 4.594 -1.582 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 8.916 3.745 -1.289 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 7.098 4.476 -0.919 0.00 0.00 +0.101 C ATOM 60 C LIG 1 6.002 3.681 -1.686 0.00 0.00 +0.085 C ATOM 61 N LIG 1 6.513 2.679 -2.634 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 7.556 3.213 -3.524 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 6.746 1.309 -2.148 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 8.094 1.041 -1.445 0.00 0.00 +0.234 C ATOM 65 N LIG 1 8.439 -0.304 -1.336 0.00 0.00 -0.268 N ATOM 66 C LIG 1 9.680 -0.802 -0.897 0.00 0.00 +0.058 A ATOM 67 C LIG 1 9.693 -2.188 -0.892 0.00 0.00 +0.070 A ATOM 68 N LIG 1 10.751 -2.947 -0.543 0.00 0.00 -0.257 NA ATOM 69 C LIG 1 11.863 -2.260 -0.191 0.00 0.00 +0.115 A ATOM 70 C LIG 1 11.958 -0.865 -0.164 0.00 0.00 -0.023 A ATOM 71 C LIG 1 8.355 -2.752 -1.317 0.00 0.00 +0.025 C ATOM 72 C LIG 1 7.689 -3.479 -0.146 0.00 0.00 +0.019 C ATOM 73 C LIG 1 8.502 -3.681 -2.523 0.00 0.00 +0.019 C ATOM 74 C LIG 1 10.825 -0.125 -0.521 0.00 0.00 +0.030 A ATOM 75 C LIG 1 7.586 -1.457 -1.691 0.00 0.00 +0.126 C ATOM 76 O LIG 1 8.807 1.947 -1.017 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 C LIG 1 13.245 -0.164 0.184 0.00 0.00 +0.071 C BRANCH 77 78 ATOM 78 C LIG 1 13.840 -0.573 1.511 0.00 0.00 -0.043 A ATOM 79 C LIG 1 13.187 -0.244 2.709 0.00 0.00 +0.005 A ATOM 80 C LIG 1 13.744 -0.595 3.937 0.00 0.00 +0.015 A ATOM 81 C LIG 1 14.952 -1.291 3.975 0.00 0.00 +0.018 A ATOM 82 BR LIG 1 15.703 -1.758 5.645 0.00 0.00 -0.050 Br ATOM 83 C LIG 1 15.608 -1.635 2.796 0.00 0.00 +0.015 A ATOM 84 C LIG 1 15.056 -1.270 1.564 0.00 0.00 +0.005 A ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18