REMARK Name = BDB062806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.106 -0.400 -0.029 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -2.107 -1.323 -0.550 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -1.581 -2.221 0.335 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -1.628 -2.092 1.550 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -0.989 -3.425 -0.435 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -0.464 -4.488 0.454 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -1.458 -5.181 1.277 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -2.523 -5.817 0.386 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -3.130 -4.793 -0.575 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.808 -5.045 0.352 0.00 0.00 +0.288 C ATOM 11 O LIG 1 1.270 -5.867 1.143 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 1.710 -4.655 -0.805 0.00 0.00 +0.276 C ATOM 13 O LIG 1 1.232 -4.583 -1.935 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 3.209 -4.473 -0.448 0.00 0.00 +0.240 C ATOM 15 O LIG 1 3.486 -3.172 -1.005 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 4.860 -2.788 -0.904 0.00 0.00 +0.125 C ATOM 17 C LIG 1 5.735 -3.781 -1.684 0.00 0.00 +0.032 C ATOM 18 C LIG 1 5.529 -5.204 -1.182 0.00 0.00 +0.011 C ATOM 19 C LIG 1 5.055 -1.378 -1.487 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.406 -0.222 -0.683 0.00 0.00 +0.147 C ATOM 21 C LIG 1 2.898 -0.051 -0.886 0.00 0.00 -0.044 C ATOM 22 C LIG 1 2.429 -0.147 -2.323 0.00 0.00 +0.042 C ATOM 23 C LIG 1 1.958 0.234 0.038 0.00 0.00 +0.001 C ATOM 24 C LIG 1 2.084 0.520 1.444 0.00 0.00 +0.000 C ATOM 25 C LIG 1 2.568 1.627 2.029 0.00 0.00 -0.000 C ATOM 26 C LIG 1 3.175 2.809 1.455 0.00 0.00 -0.004 C ATOM 27 C LIG 1 2.911 3.386 0.271 0.00 0.00 -0.024 C ATOM 28 C LIG 1 3.639 4.623 -0.201 0.00 0.00 +0.009 C ATOM 29 C LIG 1 4.830 4.212 -1.071 0.00 0.00 +0.012 C ATOM 30 C LIG 1 2.775 5.641 -0.979 0.00 0.00 +0.018 C ATOM 31 C LIG 1 1.503 6.134 -0.253 0.00 0.00 +0.055 C ATOM 32 C LIG 1 1.167 7.550 -0.729 0.00 0.00 +0.015 C ATOM 33 C LIG 1 0.302 5.224 -0.536 0.00 0.00 +0.167 C ATOM 34 O LIG 1 0.276 4.487 -1.534 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -0.948 5.322 0.353 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -0.625 5.274 1.864 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -1.835 4.862 2.691 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -2.504 6.002 3.419 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -2.318 3.604 2.802 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -1.837 2.344 2.100 0.00 0.00 +0.075 C ATOM 41 C LIG 1 -1.450 1.271 3.112 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -2.945 1.809 1.175 0.00 0.00 +0.143 C ATOM 43 O LIG 1 -4.143 2.006 1.399 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 4.034 -5.555 -1.193 0.00 0.00 +0.054 C ATOM 45 C LIG 1 3.841 -6.962 -0.624 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -2.039 -4.055 -1.366 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -2.507 1.008 -0.042 0.00 0.00 +0.119 C ENDROOT BRANCH 1 48 ATOM 48 C LIG 1 -4.369 -0.642 -0.912 0.00 0.00 +0.027 C ATOM 49 C LIG 1 -4.150 -0.291 -2.392 0.00 0.00 +0.011 C BRANCH 48 50 ATOM 50 C LIG 1 -5.626 0.048 -0.345 0.00 0.00 +0.010 C BRANCH 50 55 ATOM 51 C LIG 1 -8.596 -2.422 -0.540 0.00 0.00 +0.147 C ATOM 52 C LIG 1 -9.270 -1.726 0.665 0.00 0.00 +0.143 C ATOM 53 C LIG 1 -8.733 -0.314 0.937 0.00 0.00 +0.034 C ATOM 54 C LIG 1 -8.153 0.327 -0.322 0.00 0.00 +0.006 C ATOM 55 C LIG 1 -6.970 -0.482 -0.899 0.00 0.00 -0.008 C ATOM 56 C LIG 1 -7.131 -1.995 -0.646 0.00 0.00 +0.037 C BRANCH 51 58 ATOM 57 C LIG 1 -8.711 -4.582 -1.541 0.00 0.00 +0.194 C ATOM 58 O LIG 1 -8.670 -3.842 -0.332 0.00 0.00 -0.377 OA ENDBRANCH 51 58 BRANCH 52 59 ATOM 59 O LIG 1 -10.684 -1.649 0.436 0.00 0.00 -0.389 OA ATOM 60 H LIG 1 -10.849 -0.977 -0.242 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 -1.714 6.500 0.080 0.00 0.00 -0.369 OA ATOM 62 C LIG 1 -2.428 6.415 -1.144 0.00 0.00 +0.195 C ENDBRANCH 35 61 BRANCH 36 63 ATOM 63 O LIG 1 0.429 4.364 2.155 0.00 0.00 -0.384 OA ATOM 64 H LIG 1 0.472 4.274 3.122 0.00 0.00 +0.210 HD ENDBRANCH 36 63 BRANCH 14 65 ATOM 65 O LIG 1 3.548 -4.472 0.930 0.00 0.00 -0.358 OA ATOM 66 H LIG 1 2.940 -5.084 1.393 0.00 0.00 +0.213 HD ENDBRANCH 14 65 BRANCH 20 67 ATOM 67 O LIG 1 4.742 -0.411 0.694 0.00 0.00 -0.370 OA BRANCH 67 68 ATOM 68 C LIG 1 5.739 0.471 1.200 0.00 0.00 +0.188 C BRANCH 68 69 ATOM 69 C LIG 1 7.155 0.080 0.792 0.00 0.00 +0.188 C BRANCH 69 70 ATOM 70 O LIG 1 8.088 0.937 1.453 0.00 0.00 -0.375 OA BRANCH 70 71 ATOM 71 C LIG 1 9.442 0.522 1.308 0.00 0.00 +0.187 C BRANCH 71 72 ATOM 72 C LIG 1 10.005 0.776 -0.090 0.00 0.00 +0.184 C BRANCH 72 73 ATOM 73 O LIG 1 11.393 0.456 -0.152 0.00 0.00 -0.393 OA ATOM 74 H LIG 1 11.490 -0.489 0.051 0.00 0.00 +0.209 HD ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 20 67 TORSDOF 15