REMARK Name = BDB061942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.480 -2.302 -1.059 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.371 -2.990 0.005 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 -1.297 -3.944 -0.515 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 -2.319 -3.424 -1.368 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 -3.247 -2.422 -0.677 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 -2.707 -1.103 -0.816 0.00 0.00 -0.375 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.356 -0.134 0.009 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 -4.773 0.194 -0.474 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 -5.376 1.269 0.243 0.00 0.00 -0.368 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.647 0.960 1.611 0.00 0.00 +0.255 C BRANCH 10 11 ATOM 11 C LIG 1 -6.968 1.580 2.075 0.00 0.00 +0.239 C ATOM 12 N LIG 1 -7.530 2.442 1.158 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -7.163 2.325 0.215 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -7.473 1.317 3.161 0.00 0.00 -0.273 OA BRANCH 12 15 ATOM 15 C LIG 1 -8.929 2.858 1.276 0.00 0.00 +0.164 C BRANCH 15 16 ATOM 16 C LIG 1 -9.753 1.721 0.613 0.00 0.00 +0.237 C ATOM 17 N LIG 1 -10.880 1.266 1.259 0.00 0.00 -0.286 N ATOM 18 C LIG 1 -11.669 0.185 0.686 0.00 0.00 +0.164 C ATOM 19 C LIG 1 -12.426 -0.413 1.871 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -12.616 0.788 2.797 0.00 0.00 +0.134 C ATOM 21 C LIG 1 -11.307 1.561 2.619 0.00 0.00 +0.140 C ATOM 22 O LIG 1 -9.405 1.227 -0.467 0.00 0.00 -0.274 OA BRANCH 18 23 ATOM 23 C LIG 1 -12.671 0.715 -0.357 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -12.981 -0.193 -1.344 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -12.525 -1.094 -1.357 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -13.214 1.813 -0.261 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -14.022 0.048 -2.315 0.00 0.00 +0.139 C BRANCH 27 28 ATOM 28 C LIG 1 -15.228 -0.796 -1.988 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -15.399 -2.053 -2.582 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -16.494 -2.852 -2.244 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -17.433 -2.413 -1.300 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -17.258 -1.157 -0.703 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -16.165 -0.357 -1.042 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -18.566 -3.256 -0.922 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -18.928 -3.766 0.318 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -18.207 -3.591 1.607 0.00 0.00 +0.067 C ATOM 37 N LIG 1 -20.091 -4.525 0.324 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 -20.588 -4.580 -0.889 0.00 0.00 +0.156 A ATOM 39 S LIG 1 -19.716 -3.742 -2.101 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 18 23 BRANCH 20 40 ATOM 40 O LIG 1 -12.810 0.370 4.136 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -13.662 -0.097 4.178 0.00 0.00 +0.210 HD ENDBRANCH 20 40 ENDBRANCH 15 16 BRANCH 15 42 ATOM 42 C LIG 1 -9.182 4.260 0.637 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.859 4.303 -0.872 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.648 4.692 0.834 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.299 5.308 1.348 0.00 0.00 +0.013 C ENDBRANCH 15 42 ENDBRANCH 12 15 ENDBRANCH 10 11 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 46 ATOM 46 O LIG 1 1.540 -1.601 -0.410 0.00 0.00 -0.375 OA BRANCH 46 47 ATOM 47 C LIG 1 2.407 -0.923 -1.317 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 C LIG 1 1.863 0.449 -1.742 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 1.542 1.347 -0.676 0.00 0.00 -0.375 OA BRANCH 49 50 ATOM 50 C LIG 1 2.574 1.607 0.272 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 C LIG 1 3.820 2.252 -0.333 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 O LIG 1 4.729 2.590 0.714 0.00 0.00 -0.368 OA BRANCH 52 53 ATOM 53 C LIG 1 5.993 3.010 0.226 0.00 0.00 +0.255 C BRANCH 53 56 ATOM 54 N LIG 1 8.142 2.341 -0.720 0.00 0.00 -0.302 N ATOM 55 H LIG 1 8.417 3.285 -0.460 0.00 0.00 +0.150 HD ATOM 56 C LIG 1 6.932 1.881 -0.238 0.00 0.00 +0.239 C ATOM 57 O LIG 1 6.639 0.689 -0.214 0.00 0.00 -0.273 OA BRANCH 54 58 ATOM 58 C LIG 1 9.259 1.423 -0.969 0.00 0.00 +0.164 C BRANCH 58 61 ATOM 59 C LIG 1 11.554 0.882 2.115 0.00 0.00 +0.164 C ATOM 60 N LIG 1 10.785 0.635 0.881 0.00 0.00 -0.286 N ATOM 61 C LIG 1 10.245 1.700 0.191 0.00 0.00 +0.237 C ATOM 62 O LIG 1 10.531 2.864 0.490 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 10.321 -0.744 0.834 0.00 0.00 +0.140 C ATOM 64 C LIG 1 11.185 -1.481 1.856 0.00 0.00 +0.134 C ATOM 65 C LIG 1 11.428 -0.413 2.918 0.00 0.00 +0.065 C BRANCH 59 68 ATOM 66 N LIG 1 13.525 0.820 0.646 0.00 0.00 -0.310 N ATOM 67 H LIG 1 12.876 0.433 -0.020 0.00 0.00 +0.149 HD ATOM 68 C LIG 1 13.034 1.223 1.868 0.00 0.00 +0.234 C ATOM 69 O LIG 1 13.747 1.709 2.744 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 14.881 1.083 0.230 0.00 0.00 +0.139 C BRANCH 70 74 ATOM 71 C LIG 1 17.251 -2.528 0.062 0.00 0.00 -0.010 A ATOM 72 C LIG 1 16.954 -1.931 1.292 0.00 0.00 +0.009 A ATOM 73 C LIG 1 16.178 -0.771 1.341 0.00 0.00 +0.006 A ATOM 74 C LIG 1 15.688 -0.188 0.162 0.00 0.00 -0.030 A ATOM 75 C LIG 1 15.979 -0.794 -1.068 0.00 0.00 +0.006 A ATOM 76 C LIG 1 16.755 -1.956 -1.117 0.00 0.00 +0.009 A BRANCH 71 79 ATOM 77 C LIG 1 20.461 -2.724 -0.001 0.00 0.00 +0.067 C ATOM 78 C LIG 1 19.474 -3.834 -0.015 0.00 0.00 +0.053 A ATOM 79 C LIG 1 18.091 -3.717 0.009 0.00 0.00 +0.042 A ATOM 80 S LIG 1 17.373 -5.274 -0.027 0.00 0.00 -0.075 S ATOM 81 C LIG 1 18.937 -5.975 -0.062 0.00 0.00 +0.156 A ATOM 82 N LIG 1 19.951 -5.137 -0.061 0.00 0.00 -0.252 NA ENDBRANCH 71 79 ENDBRANCH 70 74 ENDBRANCH 66 70 ENDBRANCH 59 68 BRANCH 64 83 ATOM 83 O LIG 1 10.530 -2.596 2.427 0.00 0.00 -0.390 OA ATOM 84 H LIG 1 10.391 -3.262 1.732 0.00 0.00 +0.210 HD ENDBRANCH 64 83 ENDBRANCH 58 61 BRANCH 58 85 ATOM 85 C LIG 1 9.877 1.632 -2.384 0.00 0.00 -0.011 C ATOM 86 C LIG 1 8.813 1.277 -3.447 0.00 0.00 +0.013 C ATOM 87 C LIG 1 10.339 3.080 -2.635 0.00 0.00 +0.013 C ATOM 88 C LIG 1 11.081 0.692 -2.588 0.00 0.00 +0.013 C ENDBRANCH 58 85 ENDBRANCH 54 58 ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 35