REMARK Name = BDB013763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.062 -1.377 -3.016 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.934 -1.697 -1.974 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.261 -1.261 -2.023 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.725 -0.473 -3.091 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.847 -0.191 -4.149 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.527 -0.651 -4.119 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -1.976 -1.656 -1.753 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -1.506 -1.100 -1.045 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.355 -1.805 -2.976 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -1.916 -2.216 -3.986 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.771 -1.260 -2.353 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.608 -1.177 -1.603 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.369 -1.691 -0.239 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -3.837 -1.855 -0.150 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.383 -1.962 -1.597 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.338 -1.003 -2.305 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -6.756 -1.093 -3.579 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.789 -0.877 1.002 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.275 0.386 0.785 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.581 0.652 -0.153 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.597 -1.345 2.125 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.673 1.296 1.861 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -7.860 0.786 2.671 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -7.843 0.783 4.079 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -8.953 0.302 4.792 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.093 -0.137 4.121 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.132 -0.098 2.733 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.631 1.259 4.838 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -5.844 2.296 4.044 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.031 0.368 2.016 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.446 1.719 2.694 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.137 -1.464 -1.638 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.791 0.916 -1.952 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -9.017 -0.425 -2.213 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.353 -0.614 -3.148 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -7.920 1.285 -1.167 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -9.698 1.885 -2.750 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -9.013 3.248 -2.849 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -11.881 0.917 -2.186 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -11.003 2.072 -2.078 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -11.477 2.879 -2.483 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.762 -2.890 -1.821 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.916 -3.965 -1.115 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.169 -2.926 -1.177 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.905 -3.304 -3.301 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 4.153 0.022 -3.141 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.567 0.782 -1.941 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.273 0.030 -0.995 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.463 -1.172 -1.200 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.797 0.629 0.324 0.00 0.00 +0.167 C ATOM 51 N LIG 1 5.833 -0.261 1.521 0.00 0.00 -0.284 N ATOM 52 C LIG 1 6.522 -1.465 1.703 0.00 0.00 +0.237 C ATOM 53 O LIG 1 6.461 -2.041 2.802 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 5.694 0.531 2.746 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.769 1.612 2.785 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.419 2.046 1.600 0.00 0.00 -0.040 A ATOM 57 C LIG 1 8.388 3.056 1.670 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.701 3.643 2.897 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.050 3.230 4.060 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.085 2.223 4.006 0.00 0.00 +0.005 A ATOM 61 C LIG 1 7.103 1.412 0.255 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 7.540 -1.999 0.657 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 8.833 -1.692 1.302 0.00 0.00 -0.302 N ATOM 64 H LIG 1 8.903 -1.931 2.281 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 9.894 -1.084 0.665 0.00 0.00 +0.230 C ATOM 66 O LIG 1 9.847 -0.795 -0.528 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 11.135 -0.861 1.583 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.792 -0.126 2.884 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 12.263 -0.218 0.869 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 13.093 -0.239 1.457 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 12.016 1.161 0.474 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 7.429 -3.533 0.345 0.00 0.00 -0.011 C ATOM 73 C LIG 1 7.829 -4.442 1.530 0.00 0.00 +0.013 C ATOM 74 C LIG 1 5.997 -3.926 -0.078 0.00 0.00 +0.013 C ATOM 75 C LIG 1 8.373 -3.873 -0.833 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.324 2.257 -2.034 0.00 0.00 +0.105 C ATOM 77 C LIG 1 5.451 2.934 -2.837 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 3.901 2.987 -0.759 0.00 0.00 -0.009 A ATOM 79 C LIG 1 2.624 2.826 -0.182 0.00 0.00 +0.046 A ATOM 80 CL LIG 1 1.382 1.874 -0.912 0.00 0.00 -0.083 Cl ATOM 81 C LIG 1 2.283 3.461 1.020 0.00 0.00 +0.020 A ATOM 82 C LIG 1 3.196 4.294 1.661 0.00 0.00 +0.001 A ATOM 83 C LIG 1 4.441 4.515 1.088 0.00 0.00 +0.000 A ATOM 84 C LIG 1 4.781 3.883 -0.112 0.00 0.00 +0.007 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19