REMARK Name = BDB055206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.664 -1.266 -2.195 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.802 -0.064 -1.772 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 0.297 0.667 -2.892 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.848 0.070 -3.511 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 -2.143 0.684 -2.969 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 -2.517 0.051 -1.743 0.00 0.00 -0.374 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.586 0.719 -1.073 0.00 0.00 +0.201 C BRANCH 7 8 ATOM 8 C LIG 1 -4.952 0.496 -1.717 0.00 0.00 +0.262 C BRANCH 8 9 ATOM 9 O LIG 1 -5.929 1.274 -1.008 0.00 0.00 -0.448 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.973 0.611 -0.465 0.00 0.00 +0.401 C ATOM 11 N LIG 1 -7.757 1.514 0.179 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.553 2.475 -0.081 0.00 0.00 +0.153 HD ATOM 13 O LIG 1 -7.179 -0.588 -0.539 0.00 0.00 -0.226 OA BRANCH 11 14 ATOM 14 C LIG 1 -9.120 1.233 0.659 0.00 0.00 +0.168 C BRANCH 14 15 ATOM 15 C LIG 1 -9.966 2.418 0.091 0.00 0.00 +0.237 C ATOM 16 N LIG 1 -11.254 2.586 0.617 0.00 0.00 -0.286 N ATOM 17 C LIG 1 -12.351 2.508 -0.362 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -12.520 3.916 -0.923 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -12.363 4.741 0.344 0.00 0.00 +0.134 C ATOM 20 C LIG 1 -11.399 3.923 1.231 0.00 0.00 +0.140 C ATOM 21 O LIG 1 -9.551 3.134 -0.827 0.00 0.00 -0.274 OA BRANCH 17 22 ATOM 22 C LIG 1 -12.339 1.377 -1.401 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -12.038 0.143 -0.853 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -12.028 0.082 0.155 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -12.720 1.533 -2.556 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -12.314 -1.084 -1.568 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -13.664 -1.620 -1.155 0.00 0.00 -0.030 A ATOM 28 C LIG 1 -14.833 -1.115 -1.747 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -16.088 -1.556 -1.325 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -16.198 -2.505 -0.302 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -15.034 -3.008 0.293 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -13.777 -2.567 -0.129 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -17.511 -2.934 0.164 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -18.377 -2.336 1.069 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -18.168 -1.069 1.819 0.00 0.00 +0.067 C ATOM 36 N LIG 1 -19.555 -3.040 1.297 0.00 0.00 -0.252 NA ATOM 37 C LIG 1 -19.574 -4.125 0.555 0.00 0.00 +0.156 A ATOM 38 S LIG 1 -18.200 -4.388 -0.434 0.00 0.00 -0.075 S ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 17 22 BRANCH 19 39 ATOM 39 O LIG 1 -13.632 4.850 0.989 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 -14.204 5.392 0.415 0.00 0.00 +0.210 HD ENDBRANCH 19 39 ENDBRANCH 14 15 BRANCH 14 41 ATOM 41 C LIG 1 -9.133 0.963 2.203 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -10.523 0.518 2.704 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -8.171 -0.206 2.527 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.675 2.187 3.015 0.00 0.00 +0.013 C ENDBRANCH 14 41 ENDBRANCH 11 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 O LIG 1 2.733 -0.916 -3.076 0.00 0.00 -0.375 OA BRANCH 45 46 ATOM 46 C LIG 1 3.792 -0.191 -2.448 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 5.091 -0.988 -2.565 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 6.172 -0.330 -1.907 0.00 0.00 -0.375 OA BRANCH 48 49 ATOM 49 C LIG 1 6.865 0.593 -2.757 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 7.813 1.413 -1.889 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 7.021 2.262 -1.044 0.00 0.00 -0.368 OA BRANCH 51 52 ATOM 52 C LIG 1 7.780 2.874 -0.010 0.00 0.00 +0.255 C BRANCH 52 55 ATOM 53 N LIG 1 7.162 0.889 1.288 0.00 0.00 -0.302 N ATOM 54 H LIG 1 6.878 0.559 0.366 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 7.863 2.078 1.299 0.00 0.00 +0.239 C ATOM 56 O LIG 1 8.483 2.485 2.276 0.00 0.00 -0.273 OA BRANCH 53 57 ATOM 57 C LIG 1 7.331 -0.106 2.345 0.00 0.00 +0.164 C BRANCH 57 60 ATOM 58 C LIG 1 11.070 -0.825 1.911 0.00 0.00 +0.164 C ATOM 59 N LIG 1 9.798 -0.394 2.498 0.00 0.00 -0.286 N ATOM 60 C LIG 1 8.605 -0.918 1.963 0.00 0.00 +0.237 C ATOM 61 O LIG 1 8.601 -1.867 1.183 0.00 0.00 -0.274 OA ATOM 62 C LIG 1 9.909 -0.538 3.948 0.00 0.00 +0.140 C ATOM 63 C LIG 1 11.163 -1.408 4.186 0.00 0.00 +0.134 C ATOM 64 C LIG 1 11.484 -1.984 2.806 0.00 0.00 +0.065 C BRANCH 58 67 ATOM 65 N LIG 1 11.957 -1.966 -0.097 0.00 0.00 -0.310 N ATOM 66 H LIG 1 12.534 -2.490 0.542 0.00 0.00 +0.149 HD ATOM 67 C LIG 1 11.139 -0.960 0.374 0.00 0.00 +0.234 C ATOM 68 O LIG 1 10.590 -0.150 -0.376 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 12.252 -2.097 -1.502 0.00 0.00 +0.139 C BRANCH 69 73 ATOM 70 C LIG 1 16.111 -0.328 -2.343 0.00 0.00 -0.010 A ATOM 71 C LIG 1 14.971 0.476 -2.229 0.00 0.00 +0.009 A ATOM 72 C LIG 1 13.723 -0.101 -1.975 0.00 0.00 +0.006 A ATOM 73 C LIG 1 13.594 -1.488 -1.821 0.00 0.00 -0.030 A ATOM 74 C LIG 1 14.738 -2.289 -1.931 0.00 0.00 +0.006 A ATOM 75 C LIG 1 15.986 -1.715 -2.193 0.00 0.00 +0.009 A BRANCH 70 78 ATOM 76 C LIG 1 17.800 1.722 -0.502 0.00 0.00 +0.067 C ATOM 77 C LIG 1 18.162 1.164 -1.835 0.00 0.00 +0.053 A ATOM 78 C LIG 1 17.415 0.281 -2.603 0.00 0.00 +0.042 A ATOM 79 S LIG 1 18.250 -0.057 -4.065 0.00 0.00 -0.075 S ATOM 80 C LIG 1 19.515 0.978 -3.567 0.00 0.00 +0.156 A ATOM 81 N LIG 1 19.371 1.551 -2.392 0.00 0.00 -0.252 NA ENDBRANCH 70 78 ENDBRANCH 69 73 ENDBRANCH 65 69 ENDBRANCH 58 67 BRANCH 63 82 ATOM 82 O LIG 1 12.281 -0.633 4.628 0.00 0.00 -0.390 OA ATOM 83 H LIG 1 12.096 0.310 4.477 0.00 0.00 +0.210 HD ENDBRANCH 63 82 ENDBRANCH 57 60 BRANCH 57 84 ATOM 84 C LIG 1 6.039 -0.959 2.566 0.00 0.00 -0.011 C ATOM 85 C LIG 1 4.942 -0.046 3.160 0.00 0.00 +0.013 C ATOM 86 C LIG 1 6.312 -2.080 3.587 0.00 0.00 +0.013 C ATOM 87 C LIG 1 5.482 -1.590 1.277 0.00 0.00 +0.013 C ENDBRANCH 57 84 ENDBRANCH 53 57 ENDBRANCH 52 55 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 34