REMARK Name = BDB060237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.172 -0.059 -1.056 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.009 0.458 -0.355 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.148 0.680 0.620 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.270 -0.003 -0.687 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.494 -0.685 -1.698 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.423 0.447 0.245 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -3.655 -0.030 -0.393 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.505 -0.680 -1.158 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.868 0.600 -0.270 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.075 1.477 0.569 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.947 0.153 -1.287 0.00 0.00 +0.165 C ATOM 12 N LIG 1 -7.175 0.872 -0.936 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -8.027 0.355 0.017 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -8.015 -0.831 0.345 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -7.664 1.652 -2.071 0.00 0.00 +0.145 C ATOM 16 C LIG 1 -6.961 1.030 -3.268 0.00 0.00 +0.186 C ATOM 17 F LIG 1 -6.801 1.923 -4.273 0.00 0.00 -0.244 F ATOM 18 C LIG 1 -5.608 0.628 -2.698 0.00 0.00 +0.070 C BRANCH 13 19 ATOM 19 C LIG 1 -8.880 1.387 0.769 0.00 0.00 +0.170 C BRANCH 19 20 ATOM 20 N LIG 1 -10.228 0.835 0.877 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -10.317 -0.069 1.331 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -11.199 1.186 -0.035 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -11.006 2.024 -0.917 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -12.533 0.425 0.091 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 N LIG 1 -13.541 1.271 -0.533 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -13.232 1.776 -1.359 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -14.575 1.804 0.199 0.00 0.00 +0.211 C ATOM 28 O LIG 1 -14.823 1.470 1.355 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 -15.424 2.796 -0.549 0.00 0.00 +0.109 C ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 -12.396 -0.948 -0.592 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 -13.619 -1.868 -0.404 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -13.195 -3.337 -0.576 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -14.739 -1.568 -1.401 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 22 24 ENDBRANCH 19 20 BRANCH 19 34 ATOM 34 C LIG 1 -8.211 1.580 2.132 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 -7.728 2.996 2.300 0.00 0.00 +0.307 C ATOM 36 O LIG 1 -8.351 3.842 2.937 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.546 3.265 1.711 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -6.071 2.535 1.235 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 13 19 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 39 ATOM 39 C LIG 1 -2.248 -0.067 1.684 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 -3.103 0.711 2.687 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 -2.574 0.642 4.093 0.00 0.00 +0.305 C ATOM 42 O LIG 1 -1.655 -0.070 4.465 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.219 1.492 4.923 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.922 2.020 4.498 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 1.597 -1.349 -0.299 0.00 0.00 +0.236 C ATOM 46 N LIG 1 2.634 -2.060 -0.876 0.00 0.00 -0.305 N ATOM 47 H LIG 1 2.995 -1.700 -1.755 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 1.028 -1.727 0.723 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 2.811 -3.466 -0.560 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 3.382 -3.830 0.822 0.00 0.00 +0.231 C ATOM 51 N LIG 1 4.507 -3.229 1.299 0.00 0.00 -0.303 N ATOM 52 H LIG 1 4.846 -3.661 2.151 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 2.907 -4.763 1.474 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 5.391 -2.249 0.676 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 6.847 -2.608 1.045 0.00 0.00 +0.234 C ATOM 56 N LIG 1 7.810 -1.809 0.479 0.00 0.00 -0.302 N ATOM 57 H LIG 1 7.566 -1.057 -0.155 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 7.133 -3.546 1.790 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 9.243 -2.039 0.681 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 9.973 -0.681 0.570 0.00 0.00 +0.234 C ATOM 61 N LIG 1 11.300 -0.715 0.968 0.00 0.00 -0.302 N ATOM 62 H LIG 1 11.530 -1.529 1.525 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 9.384 0.329 0.190 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 11.992 0.477 1.498 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 11.574 0.577 2.992 0.00 0.00 +0.231 C ATOM 66 O LIG 1 10.917 -0.302 3.548 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 12.078 1.603 3.732 0.00 0.00 -0.328 N ATOM 68 H LIG 1 12.649 2.353 3.367 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 11.831 1.626 4.716 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 11.876 1.802 0.717 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 12.781 1.900 -0.533 0.00 0.00 -0.015 C ATOM 72 C LIG 1 12.403 0.905 -1.625 0.00 0.00 +0.007 C ATOM 73 C LIG 1 12.730 3.326 -1.086 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 9.809 -3.125 -0.258 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 9.492 -2.905 -1.722 0.00 0.00 -0.045 A ATOM 76 C LIG 1 10.359 -2.162 -2.535 0.00 0.00 +0.004 A ATOM 77 C LIG 1 10.049 -1.937 -3.878 0.00 0.00 +0.000 A ATOM 78 C LIG 1 8.870 -2.446 -4.420 0.00 0.00 +0.000 A ATOM 79 C LIG 1 8.002 -3.186 -3.623 0.00 0.00 +0.000 A ATOM 80 C LIG 1 8.312 -3.418 -2.279 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 5.032 -0.818 1.083 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 4.996 -0.574 2.598 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 4.582 0.847 2.897 0.00 0.00 +0.305 C ATOM 84 O LIG 1 4.620 1.771 2.097 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 4.187 1.017 4.180 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 4.175 0.195 4.711 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 2.335 0.960 -1.128 0.00 0.00 +0.143 C BRANCH 87 88 ATOM 88 O LIG 1 3.377 0.394 -1.958 0.00 0.00 -0.389 OA ATOM 89 H LIG 1 4.043 1.091 -2.104 0.00 0.00 +0.210 HD ENDBRANCH 87 88 BRANCH 87 91 ATOM 90 C LIG 1 1.194 3.249 -0.786 0.00 0.00 +0.006 C ATOM 91 C LIG 1 1.932 2.317 -1.739 0.00 0.00 +0.030 C ENDBRANCH 87 91 ENDBRANCH 1 87 TORSDOF 37