REMARK Name = BDB062816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.127 -0.446 0.458 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.653 0.759 0.218 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -0.208 1.720 -0.635 0.00 0.00 +0.328 C ATOM 4 O LIG 1 0.832 1.664 -1.279 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -1.214 2.890 -0.688 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -0.621 4.152 -0.198 0.00 0.00 -0.282 N ATOM 7 C LIG 1 0.367 4.801 -1.058 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.193 5.027 -2.458 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.743 3.738 -3.061 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.684 4.540 1.138 0.00 0.00 +0.288 C ATOM 11 O LIG 1 0.065 5.351 1.673 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -1.775 3.941 1.989 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -1.542 2.863 2.533 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 -3.090 4.741 2.155 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -4.077 3.690 2.118 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 -5.423 4.122 2.350 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -5.846 5.027 1.202 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -4.914 6.229 1.142 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -6.296 2.873 2.553 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -6.500 2.021 1.283 0.00 0.00 +0.147 C ATOM 21 C LIG 1 -6.805 0.580 1.665 0.00 0.00 -0.044 C ATOM 22 C LIG 1 -8.121 0.329 2.363 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -5.947 -0.447 1.490 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -4.616 -0.379 0.930 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.277 -0.352 -0.366 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -5.150 -0.371 -1.515 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -5.994 -1.345 -1.895 0.00 0.00 -0.024 C ATOM 28 C LIG 1 -6.242 -2.685 -1.239 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -7.732 -2.783 -0.900 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -5.789 -3.812 -2.196 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -5.205 -5.047 -1.488 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.220 -5.835 -0.669 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -4.589 -5.976 -2.533 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -5.265 -6.453 -3.450 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -3.099 -6.307 -2.411 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -2.263 -5.047 -2.755 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -0.762 -5.274 -2.639 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -0.149 -6.245 -3.619 0.00 0.00 +0.041 C ATOM 39 C LIG 1 0.024 -4.699 -1.702 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -0.364 -3.694 -0.641 0.00 0.00 +0.075 C ATOM 41 C LIG 1 -0.575 -4.359 0.714 0.00 0.00 +0.020 C ATOM 42 C LIG 1 0.760 -2.659 -0.536 0.00 0.00 +0.143 C ATOM 43 O LIG 1 1.895 -2.968 -0.175 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 -3.429 5.802 1.066 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -2.600 7.089 1.134 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -1.748 3.061 -2.120 0.00 0.00 +0.034 C ATOM 47 C LIG 1 0.411 -1.218 -0.840 0.00 0.00 +0.119 C ENDROOT BRANCH 14 48 ATOM 48 O LIG 1 -3.113 5.342 3.446 0.00 0.00 -0.358 OA ATOM 49 H LIG 1 -2.811 4.642 4.060 0.00 0.00 +0.213 HD ENDBRANCH 14 48 BRANCH 36 50 ATOM 50 O LIG 1 -2.535 -4.561 -4.067 0.00 0.00 -0.384 OA ATOM 51 H LIG 1 -2.512 -5.304 -4.694 0.00 0.00 +0.210 HD ENDBRANCH 36 50 BRANCH 35 52 ATOM 52 O LIG 1 -2.809 -6.752 -1.083 0.00 0.00 -0.369 OA ATOM 53 C LIG 1 -3.041 -8.147 -0.915 0.00 0.00 +0.195 C ENDBRANCH 35 52 BRANCH 1 54 ATOM 54 C LIG 1 1.336 -0.247 1.428 0.00 0.00 +0.027 C ATOM 55 C LIG 1 0.893 0.522 2.678 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 2.582 0.419 0.802 0.00 0.00 +0.010 C BRANCH 56 61 ATOM 57 C LIG 1 5.727 -1.419 2.259 0.00 0.00 +0.147 C ATOM 58 C LIG 1 6.782 -0.579 1.516 0.00 0.00 +0.147 C ATOM 59 C LIG 1 6.367 0.891 1.535 0.00 0.00 +0.034 C ATOM 60 C LIG 1 4.997 1.100 0.909 0.00 0.00 +0.006 C ATOM 61 C LIG 1 3.908 0.242 1.580 0.00 0.00 -0.008 C ATOM 62 C LIG 1 4.341 -1.232 1.629 0.00 0.00 +0.037 C BRANCH 57 64 ATOM 63 C LIG 1 6.424 -3.385 3.401 0.00 0.00 +0.194 C ATOM 64 O LIG 1 6.048 -2.812 2.156 0.00 0.00 -0.377 OA ENDBRANCH 57 64 BRANCH 58 65 ATOM 65 O LIG 1 8.057 -0.673 2.162 0.00 0.00 -0.374 OA BRANCH 65 66 ATOM 66 C LIG 1 8.953 -1.600 1.546 0.00 0.00 +0.161 C BRANCH 66 67 ATOM 67 C LIG 1 9.678 -0.970 0.359 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 10.587 0.184 0.798 0.00 0.00 +0.087 C BRANCH 68 69 ATOM 69 N LIG 1 11.318 0.753 -0.355 0.00 0.00 -0.295 NA ATOM 70 C LIG 1 12.559 1.425 0.089 0.00 0.00 +0.079 C ATOM 71 C LIG 1 13.521 1.601 -1.103 0.00 0.00 +0.026 C ATOM 72 C LIG 1 12.317 2.765 0.836 0.00 0.00 +0.178 C ATOM 73 O LIG 1 11.066 3.404 0.545 0.00 0.00 -0.377 OA ATOM 74 C LIG 1 10.670 3.192 -0.807 0.00 0.00 +0.175 C ATOM 75 C LIG 1 10.457 1.696 -1.111 0.00 0.00 +0.113 C ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 61 ENDBRANCH 54 56 ENDBRANCH 1 54 BRANCH 20 76 ATOM 76 O LIG 1 -7.616 2.591 0.578 0.00 0.00 -0.370 OA BRANCH 76 77 ATOM 77 C LIG 1 -7.616 2.364 -0.839 0.00 0.00 +0.188 C BRANCH 77 78 ATOM 78 C LIG 1 -8.614 1.265 -1.191 0.00 0.00 +0.184 C BRANCH 78 79 ATOM 79 O LIG 1 -9.927 1.679 -0.785 0.00 0.00 -0.393 OA ATOM 80 H LIG 1 -9.799 2.073 0.099 0.00 0.00 +0.209 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 20 76 TORSDOF 16