REMARK Name = BDB015308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.790 0.262 -1.652 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.742 0.464 -0.265 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.586 -0.255 0.590 0.00 0.00 +0.013 A ATOM 4 C LIG 1 3.519 -1.151 0.063 0.00 0.00 +0.037 A ATOM 5 C LIG 1 3.591 -1.347 -1.319 0.00 0.00 +0.013 A ATOM 6 C LIG 1 2.731 -0.646 -2.164 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.411 -1.886 1.007 0.00 0.00 +0.244 C ATOM 8 N LIG 1 5.690 -2.110 0.558 0.00 0.00 -0.307 N ATOM 9 H LIG 1 5.992 -1.481 -0.195 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.026 -2.206 2.128 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 6.726 -2.563 1.480 0.00 0.00 +0.093 C ATOM 12 C LIG 1 7.235 -1.416 2.357 0.00 0.00 +0.131 C ATOM 13 N LIG 1 8.235 -0.754 1.520 0.00 0.00 -0.287 N ATOM 14 C LIG 1 8.932 0.385 1.837 0.00 0.00 +0.237 C ATOM 15 O LIG 1 9.954 0.699 1.212 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 8.710 -1.649 0.469 0.00 0.00 +0.164 C ATOM 17 C LIG 1 7.997 -2.984 0.731 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 8.315 -1.141 -0.932 0.00 0.00 +0.234 C ATOM 19 N LIG 1 9.176 -1.513 -1.940 0.00 0.00 -0.307 N ATOM 20 H LIG 1 9.891 -2.197 -1.731 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 7.249 -0.568 -1.143 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 8.852 -1.321 -3.342 0.00 0.00 +0.103 C ATOM 23 C LIG 1 8.448 -2.668 -3.926 0.00 0.00 -0.024 A ATOM 24 C LIG 1 9.279 -3.369 -4.816 0.00 0.00 -0.042 A ATOM 25 C LIG 1 8.863 -4.613 -5.308 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.655 -5.180 -4.894 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.841 -4.500 -3.998 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.564 -2.772 -5.321 0.00 0.00 +0.035 C ATOM 29 C LIG 1 11.123 -1.683 -4.404 0.00 0.00 +0.007 C ATOM 30 C LIG 1 7.235 -3.253 -3.520 0.00 0.00 +0.006 A ATOM 31 C LIG 1 10.039 -0.665 -4.073 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 8.405 1.281 2.991 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 9.620 1.705 3.699 0.00 0.00 -0.302 N ATOM 34 H LIG 1 10.304 2.162 3.110 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 10.134 0.924 4.723 0.00 0.00 +0.230 C ATOM 36 O LIG 1 9.497 0.001 5.226 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 11.575 1.306 5.125 0.00 0.00 +0.137 C ATOM 38 C LIG 1 12.542 0.629 4.156 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 11.898 0.912 6.516 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 12.901 1.019 6.668 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 11.180 1.715 7.495 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 7.570 2.502 2.500 0.00 0.00 -0.011 C ATOM 43 C LIG 1 6.277 2.029 1.808 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.168 3.367 3.717 0.00 0.00 +0.013 C ATOM 45 C LIG 1 8.345 3.391 1.515 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 0.886 1.021 -2.608 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 -0.274 1.596 -1.994 0.00 0.00 -0.487 OA BRANCH 47 55 ATOM 48 C LIG 1 -7.252 1.695 -1.783 0.00 0.00 +0.237 C ATOM 49 N LIG 1 -6.191 0.914 -1.367 0.00 0.00 -0.284 N ATOM 50 C LIG 1 -6.326 -0.479 -0.913 0.00 0.00 +0.167 C ATOM 51 C LIG 1 -5.088 -1.339 -1.256 0.00 0.00 +0.067 C ATOM 52 C LIG 1 -3.789 -0.574 -1.384 0.00 0.00 -0.040 A ATOM 53 C LIG 1 -3.758 0.819 -1.266 0.00 0.00 -0.023 A ATOM 54 C LIG 1 -2.546 1.497 -1.471 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -1.376 0.808 -1.809 0.00 0.00 +0.121 A ATOM 56 C LIG 1 -1.408 -0.575 -1.907 0.00 0.00 +0.046 A ATOM 57 C LIG 1 -2.607 -1.268 -1.698 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -4.993 1.603 -0.923 0.00 0.00 +0.144 C ATOM 59 O LIG 1 -7.278 2.916 -1.587 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 -6.622 -0.590 0.605 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -7.880 -1.097 0.876 0.00 0.00 -0.307 N ATOM 62 H LIG 1 -8.646 -0.829 0.246 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -5.830 -0.266 1.494 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -8.261 -1.517 2.226 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -9.230 -0.540 2.861 0.00 0.00 -0.024 A ATOM 66 C LIG 1 -10.612 -0.827 2.950 0.00 0.00 -0.042 A ATOM 67 C LIG 1 -11.465 0.089 3.590 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -10.969 1.290 4.094 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -9.611 1.584 3.989 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -11.192 -2.124 2.446 0.00 0.00 +0.035 C ATOM 71 C LIG 1 -10.241 -2.947 1.581 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -8.746 0.676 3.378 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -8.836 -2.943 2.168 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 -8.384 1.035 -2.622 0.00 0.00 +0.164 C BRANCH 74 76 ATOM 75 C LIG 1 -10.275 1.289 -1.096 0.00 0.00 +0.230 C ATOM 76 N LIG 1 -9.608 1.732 -2.224 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -9.593 2.738 -2.350 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -9.991 0.220 -0.550 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -11.340 2.270 -0.545 0.00 0.00 +0.137 C ATOM 80 C LIG 1 -10.633 3.179 0.457 0.00 0.00 +0.034 C BRANCH 79 81 ATOM 81 N LIG 1 -12.468 1.467 -0.018 0.00 0.00 -0.306 NA ATOM 82 H LIG 1 -12.069 0.638 0.433 0.00 0.00 +0.123 HD BRANCH 81 84 ATOM 83 C LIG 1 -14.557 1.311 1.200 0.00 0.00 +0.020 C ATOM 84 C LIG 1 -13.339 2.171 0.907 0.00 0.00 +0.078 C ENDBRANCH 81 84 ENDBRANCH 79 81 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 85 ATOM 85 C LIG 1 -8.118 1.082 -4.159 0.00 0.00 -0.011 C ATOM 86 C LIG 1 -6.901 0.217 -4.513 0.00 0.00 +0.013 C ATOM 87 C LIG 1 -9.330 0.508 -4.912 0.00 0.00 +0.013 C ATOM 88 C LIG 1 -7.885 2.513 -4.673 0.00 0.00 +0.013 C ENDBRANCH 74 85 ENDBRANCH 48 74 ENDBRANCH 47 55 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20