REMARK Name = BDB057768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.175 1.740 -1.041 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.268 0.974 -0.862 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.901 -0.012 -0.659 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.801 -0.794 -0.513 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 2.874 -1.772 -0.320 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 3.023 -2.054 1.075 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 4.014 -1.233 1.717 0.00 0.00 +0.144 C ATOM 8 C LIG 1 5.413 -1.912 1.683 0.00 0.00 +0.132 C ATOM 9 C LIG 1 5.601 -2.995 2.733 0.00 0.00 -0.022 A ATOM 10 C LIG 1 4.723 -3.138 3.819 0.00 0.00 -0.042 A ATOM 11 C LIG 1 4.958 -4.146 4.772 0.00 0.00 +0.004 A ATOM 12 C LIG 1 6.056 -4.996 4.659 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.931 -4.854 3.587 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.487 -2.286 3.950 0.00 0.00 +0.038 C ATOM 15 C LIG 1 6.706 -3.861 2.630 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.573 -0.984 3.163 0.00 0.00 +0.038 C BRANCH 8 17 ATOM 17 N LIG 1 6.475 -0.919 1.835 0.00 0.00 -0.304 N ATOM 18 H LIG 1 7.112 -1.039 2.615 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.872 -0.130 0.779 0.00 0.00 +0.234 C ATOM 20 O LIG 1 6.323 -0.178 -0.319 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 8.027 0.837 1.111 0.00 0.00 +0.162 C ATOM 22 N LIG 1 9.016 0.845 0.039 0.00 0.00 -0.288 N ATOM 23 C LIG 1 9.986 -0.136 -0.027 0.00 0.00 +0.237 C ATOM 24 O LIG 1 10.007 -1.070 0.782 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 8.991 2.098 -0.698 0.00 0.00 +0.109 C ATOM 26 C LIG 1 7.698 2.775 -0.267 0.00 0.00 +0.021 C ATOM 27 C LIG 1 7.506 2.276 1.163 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 C LIG 1 11.030 -0.058 -1.177 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 N LIG 1 12.329 -0.344 -0.554 0.00 0.00 -0.302 N ATOM 30 H LIG 1 12.402 -1.262 -0.135 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 13.079 0.661 0.035 0.00 0.00 +0.230 C ATOM 32 O LIG 1 12.775 1.847 -0.074 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 14.310 0.117 0.813 0.00 0.00 +0.137 C ATOM 34 C LIG 1 13.892 -0.736 2.013 0.00 0.00 +0.034 C BRANCH 33 35 ATOM 35 N LIG 1 15.294 1.167 1.176 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 16.137 0.707 1.518 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 14.841 2.101 2.198 0.00 0.00 +0.101 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 10.717 -1.044 -2.354 0.00 0.00 -0.011 C ATOM 39 C LIG 1 11.479 -0.560 -3.605 0.00 0.00 +0.013 C ATOM 40 C LIG 1 11.166 -2.492 -2.053 0.00 0.00 +0.013 C ATOM 41 C LIG 1 9.213 -1.079 -2.701 0.00 0.00 +0.013 C ENDBRANCH 28 38 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 8 17 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 42 ATOM 42 C LIG 1 -2.262 2.693 -1.269 0.00 0.00 +0.249 C BRANCH 42 43 ATOM 43 O LIG 1 -3.282 2.072 -2.046 0.00 0.00 -0.362 OA BRANCH 43 45 ATOM 44 C LIG 1 -5.665 2.148 -2.575 0.00 0.00 +0.132 C ATOM 45 C LIG 1 -4.349 2.962 -2.417 0.00 0.00 +0.144 C ATOM 46 C LIG 1 -3.979 3.659 -3.725 0.00 0.00 +0.038 C ATOM 47 C LIG 1 -5.063 4.654 -4.114 0.00 0.00 +0.038 C ATOM 48 C LIG 1 -6.434 4.032 -4.132 0.00 0.00 -0.042 A ATOM 49 C LIG 1 -7.446 4.667 -4.874 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -8.730 4.131 -4.937 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -9.016 2.953 -4.258 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -8.022 2.318 -3.509 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -6.727 2.859 -3.408 0.00 0.00 -0.022 A BRANCH 44 55 ATOM 54 C LIG 1 -6.627 0.584 -0.894 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -6.189 1.848 -1.238 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -6.583 2.628 -0.733 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -6.515 -0.393 -1.632 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 -9.569 -0.125 0.143 0.00 0.00 +0.237 C ATOM 59 N LIG 1 -8.308 -0.473 0.565 0.00 0.00 -0.288 N ATOM 60 C LIG 1 -7.221 0.498 0.527 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -6.184 -0.042 1.513 0.00 0.00 +0.033 C ATOM 62 C LIG 1 -6.420 -1.549 1.482 0.00 0.00 +0.021 C ATOM 63 C LIG 1 -7.926 -1.665 1.304 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -9.810 1.019 -0.264 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 -10.688 -1.203 0.171 0.00 0.00 +0.164 C BRANCH 65 67 ATOM 66 C LIG 1 -12.033 -0.473 2.102 0.00 0.00 +0.230 C ATOM 67 N LIG 1 -11.850 -0.508 0.730 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -12.124 0.326 0.227 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -11.380 -1.167 2.877 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 -13.105 0.543 2.546 0.00 0.00 +0.137 C ATOM 71 C LIG 1 -12.397 1.846 2.910 0.00 0.00 +0.034 C BRANCH 70 73 ATOM 72 C LIG 1 -14.729 -1.081 3.352 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -13.894 0.061 3.700 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 -14.482 0.818 4.050 0.00 0.00 +0.122 HD ENDBRANCH 70 73 ENDBRANCH 66 70 ENDBRANCH 65 67 BRANCH 65 75 ATOM 75 C LIG 1 -10.995 -1.820 -1.232 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -11.399 -0.767 -2.283 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -9.762 -2.579 -1.760 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -12.149 -2.839 -1.112 0.00 0.00 +0.013 C ENDBRANCH 65 75 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 44 55 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 21