REMARK Name = BDB062810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.816 -1.475 0.031 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -3.104 -2.276 -0.954 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -3.665 -2.619 -2.144 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -4.768 -2.268 -2.530 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -2.763 -3.577 -2.936 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -1.780 -3.115 -3.937 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -1.489 -4.134 -4.954 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.447 -5.558 -4.365 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -1.152 -5.562 -2.867 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.735 -2.203 -3.668 0.00 0.00 +0.288 C ATOM 11 O LIG 1 0.365 -2.252 -4.218 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -0.991 -1.063 -2.686 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -2.074 -0.492 -2.743 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 0.141 -0.744 -1.673 0.00 0.00 +0.240 C ATOM 15 O LIG 1 1.288 -0.286 -2.365 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 2.507 -0.434 -1.639 0.00 0.00 +0.125 C ATOM 17 C LIG 1 2.852 -1.926 -1.509 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.617 -2.787 -1.258 0.00 0.00 +0.011 C ATOM 19 C LIG 1 3.566 0.371 -2.393 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.957 0.459 -1.742 0.00 0.00 +0.147 C ATOM 21 C LIG 1 5.970 1.220 -2.608 0.00 0.00 -0.044 C ATOM 22 C LIG 1 7.313 0.546 -2.704 0.00 0.00 +0.042 C ATOM 23 C LIG 1 5.803 2.381 -3.290 0.00 0.00 +0.001 C ATOM 24 C LIG 1 4.633 3.227 -3.402 0.00 0.00 +0.000 C ATOM 25 C LIG 1 4.001 3.936 -2.450 0.00 0.00 -0.000 C ATOM 26 C LIG 1 4.401 4.043 -1.067 0.00 0.00 -0.004 C ATOM 27 C LIG 1 3.685 4.480 -0.020 0.00 0.00 -0.024 C ATOM 28 C LIG 1 2.287 5.037 0.153 0.00 0.00 +0.009 C ATOM 29 C LIG 1 1.695 5.791 -1.034 0.00 0.00 +0.012 C ATOM 30 C LIG 1 1.345 3.901 0.639 0.00 0.00 +0.018 C ATOM 31 C LIG 1 0.348 4.288 1.749 0.00 0.00 +0.055 C ATOM 32 C LIG 1 1.040 4.744 3.029 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -0.706 5.291 1.275 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -0.552 6.504 1.454 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -1.921 4.722 0.542 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -3.126 4.820 1.511 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -4.442 4.350 0.905 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -5.282 5.482 0.361 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -4.882 3.075 0.815 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -4.188 1.801 1.250 0.00 0.00 +0.075 C ATOM 41 C LIG 1 -5.085 1.035 2.221 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -3.741 1.059 -0.014 0.00 0.00 +0.143 C ATOM 43 O LIG 1 -2.788 1.514 -0.662 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 0.406 -1.992 -0.774 0.00 0.00 +0.054 C ATOM 45 C LIG 1 0.516 -1.699 0.737 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -2.156 -4.701 -2.075 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -4.483 -0.188 -0.490 0.00 0.00 +0.119 C ENDROOT BRANCH 1 48 ATOM 48 C LIG 1 -4.736 -2.374 0.920 0.00 0.00 +0.027 C ATOM 49 C LIG 1 -3.907 -3.452 1.609 0.00 0.00 +0.011 C BRANCH 48 50 ATOM 50 C LIG 1 -5.908 -3.009 0.144 0.00 0.00 +0.010 C BRANCH 50 55 ATOM 51 C LIG 1 -9.090 -3.005 2.347 0.00 0.00 +0.147 C ATOM 52 C LIG 1 -9.994 -3.010 1.089 0.00 0.00 +0.143 C ATOM 53 C LIG 1 -9.244 -3.390 -0.203 0.00 0.00 +0.034 C ATOM 54 C LIG 1 -8.066 -4.317 0.090 0.00 0.00 +0.006 C ATOM 55 C LIG 1 -7.019 -3.658 1.009 0.00 0.00 -0.008 C ATOM 56 C LIG 1 -7.658 -2.638 1.970 0.00 0.00 +0.037 C BRANCH 51 58 ATOM 57 C LIG 1 -10.806 -2.364 3.874 0.00 0.00 +0.194 C ATOM 58 O LIG 1 -9.527 -2.048 3.327 0.00 0.00 -0.377 OA ENDBRANCH 51 58 BRANCH 52 59 ATOM 59 O LIG 1 -11.070 -3.939 1.286 0.00 0.00 -0.389 OA ATOM 60 H LIG 1 -10.705 -4.838 1.215 0.00 0.00 +0.210 HD ENDBRANCH 52 59 ENDBRANCH 50 55 ENDBRANCH 48 50 ENDBRANCH 1 48 BRANCH 35 61 ATOM 61 O LIG 1 -2.107 5.505 -0.645 0.00 0.00 -0.369 OA ATOM 62 C LIG 1 -2.338 4.706 -1.796 0.00 0.00 +0.195 C ENDBRANCH 35 61 BRANCH 36 63 ATOM 63 O LIG 1 -2.882 4.072 2.716 0.00 0.00 -0.384 OA ATOM 64 H LIG 1 -3.688 4.162 3.259 0.00 0.00 +0.210 HD ENDBRANCH 36 63 BRANCH 14 65 ATOM 65 O LIG 1 -0.268 0.308 -0.820 0.00 0.00 -0.358 OA ATOM 66 H LIG 1 -0.490 1.085 -1.375 0.00 0.00 +0.213 HD ENDBRANCH 14 65 BRANCH 20 67 ATOM 67 O LIG 1 4.919 1.126 -0.478 0.00 0.00 -0.370 OA BRANCH 67 68 ATOM 68 C LIG 1 4.930 0.301 0.686 0.00 0.00 +0.194 C BRANCH 68 69 ATOM 69 C LIG 1 6.341 -0.098 1.167 0.00 0.00 +0.169 C ATOM 70 O LIG 1 6.810 -1.154 0.294 0.00 0.00 -0.370 OA ATOM 71 C LIG 1 8.204 -1.456 0.336 0.00 0.00 +0.188 C ATOM 72 C LIG 1 8.727 -2.034 1.656 0.00 0.00 +0.188 C ATOM 73 O LIG 1 10.142 -1.828 1.666 0.00 0.00 -0.375 OA ATOM 74 C LIG 1 10.718 -1.838 2.964 0.00 0.00 +0.188 C ATOM 75 C LIG 1 10.462 -0.560 3.783 0.00 0.00 +0.188 C ATOM 76 O LIG 1 11.141 0.587 3.299 0.00 0.00 -0.375 OA ATOM 77 C LIG 1 10.603 1.220 2.137 0.00 0.00 +0.188 C ATOM 78 C LIG 1 9.241 1.897 2.374 0.00 0.00 +0.188 C ATOM 79 O LIG 1 8.190 0.930 2.314 0.00 0.00 -0.375 OA ATOM 80 C LIG 1 7.237 1.150 1.255 0.00 0.00 +0.193 C ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 20 67 TORSDOF 11