REMARK Name = BDB042297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.354 2.121 -0.369 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.386 1.128 -0.181 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.279 0.579 -1.280 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -0.018 1.039 -2.566 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.975 2.033 -2.759 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.643 2.570 -1.661 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.247 -0.386 -1.243 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.541 -1.031 -0.008 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 2.624 -0.306 0.798 0.00 0.00 +0.044 C BRANCH 9 10 ATOM 10 C LIG 1 3.989 -0.240 0.086 0.00 0.00 -0.005 C ATOM 11 C LIG 1 4.022 0.775 -1.071 0.00 0.00 +0.019 C ATOM 12 C LIG 1 5.331 1.568 -1.142 0.00 0.00 +0.085 C ATOM 13 N LIG 1 6.535 0.769 -0.900 0.00 0.00 -0.301 NA ATOM 14 C LIG 1 6.476 0.038 0.377 0.00 0.00 +0.085 C ATOM 15 C LIG 1 5.114 0.072 1.082 0.00 0.00 +0.019 C BRANCH 13 16 ATOM 16 C LIG 1 6.843 -0.115 -2.049 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 8.302 -0.686 -2.079 0.00 0.00 +0.085 C ATOM 18 N LIG 1 9.270 0.394 -2.422 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 10.292 -0.048 -3.384 0.00 0.00 +0.103 C ATOM 20 C LIG 1 9.653 -0.594 -4.691 0.00 0.00 +0.065 C ATOM 21 C LIG 1 10.698 -1.344 -5.521 0.00 0.00 +0.025 C ATOM 22 N LIG 1 8.476 -1.473 -4.504 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 7.645 -0.924 -4.731 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 8.366 -1.878 -3.091 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 9.853 1.072 -1.246 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.819 0.215 -0.392 0.00 0.00 +0.234 C ATOM 27 N LIG 1 11.655 0.939 0.461 0.00 0.00 -0.268 N ATOM 28 C LIG 1 12.611 0.422 1.306 0.00 0.00 +0.057 A ATOM 29 C LIG 1 13.229 1.382 2.003 0.00 0.00 +0.048 A ATOM 30 N LIG 1 14.225 1.098 2.894 0.00 0.00 -0.324 N ATOM 31 H LIG 1 14.681 1.830 3.423 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 14.666 -0.186 3.135 0.00 0.00 +0.253 A ATOM 33 C LIG 1 13.994 -1.274 2.343 0.00 0.00 +0.023 A ATOM 34 O LIG 1 15.546 -0.416 3.957 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 12.713 2.756 1.690 0.00 0.00 +0.023 C ATOM 36 C LIG 1 12.050 3.406 2.910 0.00 0.00 +0.019 C ATOM 37 C LIG 1 13.810 3.666 1.125 0.00 0.00 +0.019 C ATOM 38 C LIG 1 12.998 -0.950 1.492 0.00 0.00 +0.034 A ATOM 39 C LIG 1 11.659 2.413 0.602 0.00 0.00 +0.126 C ATOM 40 O LIG 1 10.826 -1.017 -0.451 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 14.452 -2.684 2.582 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 15.600 -3.087 1.681 0.00 0.00 -0.043 A ATOM 43 C LIG 1 16.928 -2.888 2.092 0.00 0.00 +0.007 A ATOM 44 C LIG 1 17.986 -3.242 1.253 0.00 0.00 +0.038 A ATOM 45 C LIG 1 17.717 -3.788 0.004 0.00 0.00 +0.123 A ATOM 46 F LIG 1 18.733 -4.126 -0.803 0.00 0.00 -0.205 F ATOM 47 C LIG 1 16.410 -3.989 -0.424 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.350 -3.637 0.412 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 O LIG 1 -2.075 2.738 0.617 0.00 0.00 -0.492 OA BRANCH 49 50 ATOM 50 C LIG 1 -1.884 2.279 1.952 0.00 0.00 +0.229 C BRANCH 50 51 ATOM 51 C LIG 1 -2.773 3.077 2.911 0.00 0.00 +0.044 C BRANCH 51 55 ATOM 52 N LIG 1 -6.845 1.858 1.656 0.00 0.00 -0.301 NA ATOM 53 C LIG 1 -6.437 3.269 1.517 0.00 0.00 +0.085 C ATOM 54 C LIG 1 -4.917 3.472 1.529 0.00 0.00 +0.019 C ATOM 55 C LIG 1 -4.298 2.878 2.801 0.00 0.00 -0.005 C ATOM 56 C LIG 1 -4.738 1.417 2.966 0.00 0.00 +0.019 C ATOM 57 C LIG 1 -6.264 1.294 2.881 0.00 0.00 +0.085 C BRANCH 52 58 ATOM 58 C LIG 1 -6.575 1.092 0.421 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -9.713 -3.324 1.760 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -8.595 -2.285 1.891 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -7.542 -2.631 0.904 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -8.016 -2.761 0.008 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -6.649 -1.472 0.736 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -7.388 -0.225 0.158 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -8.860 -0.255 0.412 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -9.161 -0.837 1.732 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -9.534 1.036 0.198 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -11.064 0.876 0.106 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.566 0.212 -1.007 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.891 -0.001 -1.311 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -13.034 -0.669 -2.461 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -14.265 -0.985 -2.961 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.363 -1.484 -3.835 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -15.438 -0.641 -2.324 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -15.294 0.099 -1.022 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -16.531 -0.913 -2.811 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -11.726 -0.998 -3.111 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.572 -0.276 -4.457 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -11.529 -2.507 -3.289 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -14.057 0.406 -0.576 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -10.738 -0.426 -2.061 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -11.771 1.361 0.994 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -16.557 0.512 -0.320 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -17.097 -0.556 0.607 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -16.692 -0.601 1.952 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -17.182 -1.594 2.802 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -18.068 -2.545 2.309 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -18.535 -3.500 3.126 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -18.475 -2.521 0.981 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -17.989 -1.529 0.129 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20