REMARK Name = BDB006035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.825 0.630 -0.431 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.053 0.427 -1.573 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.340 0.571 -1.531 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.983 0.910 -0.339 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.208 1.162 0.794 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.186 1.031 0.748 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 6.272 -2.392 0.862 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.690 -1.796 0.801 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.165 -1.222 1.787 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 8.424 -1.942 -0.358 0.00 0.00 -0.285 N ATOM 11 C LIG 1 7.975 -2.582 -1.599 0.00 0.00 +0.078 C ATOM 12 C LIG 1 9.274 -2.746 -2.405 0.00 0.00 +0.025 C ATOM 13 C LIG 1 10.319 -2.986 -1.325 0.00 0.00 +0.034 C ATOM 14 C LIG 1 6.951 -1.756 -2.391 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.495 -1.969 -1.976 0.00 0.00 +0.111 C ATOM 16 N LIG 1 5.009 -1.034 -0.951 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.994 -0.148 -1.375 0.00 0.00 +0.307 C ATOM 18 N LIG 1 3.207 0.348 -0.357 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.640 0.496 0.536 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 3.803 0.084 -2.565 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 9.895 -2.014 -0.219 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.212 -1.359 0.471 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 6.462 -4.081 2.646 0.00 0.00 +0.230 C ATOM 24 N LIG 1 6.092 -2.800 2.271 0.00 0.00 -0.301 N ATOM 25 H LIG 1 6.351 -2.085 2.942 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 6.782 -4.941 1.824 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.460 -4.323 4.174 0.00 0.00 +0.137 C ATOM 28 C LIG 1 7.743 -3.755 4.771 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 5.051 -6.300 4.248 0.00 0.00 +0.101 C ATOM 30 N LIG 1 6.389 -5.769 4.472 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 7.034 -6.243 3.832 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 10.673 -0.692 -0.372 0.00 0.00 +0.234 C ATOM 33 N LIG 1 9.952 0.359 -0.903 0.00 0.00 -0.310 N ATOM 34 H LIG 1 8.977 0.188 -1.132 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 11.884 -0.632 -0.150 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 10.604 1.494 -1.480 0.00 0.00 +0.081 C ATOM 37 C LIG 1 11.239 2.577 -0.627 0.00 0.00 +0.041 C ATOM 38 C LIG 1 9.981 2.855 -1.412 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 12.592 3.112 -1.056 0.00 0.00 -0.042 A ATOM 40 C LIG 1 12.774 4.420 -1.533 0.00 0.00 +0.004 A ATOM 41 C LIG 1 14.028 4.876 -1.948 0.00 0.00 +0.012 A ATOM 42 C LIG 1 15.151 4.037 -1.892 0.00 0.00 +0.055 A ATOM 43 C LIG 1 14.992 2.742 -1.386 0.00 0.00 +0.012 A ATOM 44 C LIG 1 13.734 2.292 -0.976 0.00 0.00 +0.004 A BRANCH 42 45 ATOM 45 C LIG 1 16.510 4.528 -2.336 0.00 0.00 +0.417 C ATOM 46 F LIG 1 16.458 5.644 -3.114 0.00 0.00 -0.166 F ATOM 47 F LIG 1 17.186 3.601 -3.070 0.00 0.00 -0.166 F ATOM 48 F LIG 1 17.321 4.837 -1.284 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 49 ATOM 49 N LIG 1 -2.387 0.909 -0.192 0.00 0.00 -0.269 N ATOM 50 H LIG 1 -2.751 1.074 0.734 0.00 0.00 +0.156 HD ATOM 51 C LIG 1 -3.311 0.871 -1.209 0.00 0.00 +0.307 C ATOM 52 N LIG 1 -4.552 0.331 -0.843 0.00 0.00 -0.283 N ATOM 53 C LIG 1 -5.613 0.301 -1.880 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -6.834 1.183 -1.570 0.00 0.00 +0.176 C ATOM 55 C LIG 1 -7.953 0.317 -0.973 0.00 0.00 +0.238 C ATOM 56 O LIG 1 -8.659 -0.398 -1.688 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -8.022 0.236 0.413 0.00 0.00 -0.285 N ATOM 58 C LIG 1 -7.124 -0.685 1.106 0.00 0.00 +0.078 C ATOM 59 C LIG 1 -7.842 -0.960 2.432 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -9.302 -0.994 2.020 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -5.700 -0.168 1.347 0.00 0.00 +0.041 C ATOM 62 C LIG 1 -9.380 0.114 0.973 0.00 0.00 +0.162 C ATOM 63 C LIG 1 -4.701 -0.607 0.273 0.00 0.00 +0.111 C ATOM 64 O LIG 1 -3.091 1.285 -2.342 0.00 0.00 -0.252 OA BRANCH 54 65 ATOM 65 N LIG 1 -6.483 2.355 -0.771 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -5.525 2.425 -0.458 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 -7.297 3.464 -0.718 0.00 0.00 +0.230 C ATOM 68 O LIG 1 -8.426 3.477 -1.201 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 -6.661 4.682 -0.004 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -6.698 4.487 1.507 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 -7.376 5.932 -0.347 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -8.378 5.715 -0.326 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -7.048 6.390 -1.696 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 -9.816 1.441 1.617 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -11.160 1.677 1.768 0.00 0.00 -0.310 N ATOM 76 H LIG 1 -11.358 2.572 2.209 0.00 0.00 +0.149 HD ATOM 77 O LIG 1 -9.017 2.262 2.072 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -12.258 0.826 1.434 0.00 0.00 +0.081 C ATOM 79 C LIG 1 -12.777 0.651 0.021 0.00 0.00 +0.041 C ATOM 80 C LIG 1 -13.544 1.483 1.023 0.00 0.00 +0.033 C BRANCH 79 81 ATOM 81 C LIG 1 -13.377 -0.666 -0.429 0.00 0.00 -0.042 A ATOM 82 C LIG 1 -14.686 -0.723 -0.939 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -15.255 -1.926 -1.361 0.00 0.00 +0.012 A ATOM 84 C LIG 1 -14.522 -3.118 -1.302 0.00 0.00 +0.055 A ATOM 85 C LIG 1 -13.210 -3.075 -0.807 0.00 0.00 +0.012 A ATOM 86 C LIG 1 -12.650 -1.865 -0.383 0.00 0.00 +0.004 A BRANCH 84 87 ATOM 87 C LIG 1 -15.161 -4.411 -1.742 0.00 0.00 +0.417 C ATOM 88 F LIG 1 -15.806 -4.309 -2.941 0.00 0.00 -0.166 F ATOM 89 F LIG 1 -16.098 -4.848 -0.856 0.00 0.00 -0.166 F ATOM 90 F LIG 1 -14.275 -5.436 -1.882 0.00 0.00 -0.166 F ENDBRANCH 84 87 ENDBRANCH 79 81 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 4 49 TORSDOF 16