REMARK Name = BDB002083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.289 1.184 0.453 0.00 0.00 +0.131 C ATOM 2 C LIG 1 1.074 2.646 0.882 0.00 0.00 +0.044 C ATOM 3 C LIG 1 2.349 3.379 1.313 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.410 3.412 -0.283 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -0.237 2.488 -1.313 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -0.908 1.289 -0.613 0.00 0.00 +0.181 C ATOM 7 C LIG 1 -1.618 0.294 -1.565 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -1.950 -1.032 -0.839 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.795 -0.081 -2.806 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.887 1.085 -1.935 0.00 0.00 +0.172 C ATOM 11 C LIG 1 -3.136 1.974 -0.693 0.00 0.00 +0.180 C ATOM 12 O LIG 1 -2.006 1.780 0.198 0.00 0.00 -0.340 OA ATOM 13 O LIG 1 0.014 0.569 0.207 0.00 0.00 -0.344 OA ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 -0.572 4.316 0.221 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -1.180 3.797 0.784 0.00 0.00 +0.210 HD ENDBRANCH 4 14 BRANCH 11 16 ATOM 16 C LIG 1 -4.507 1.916 0.022 0.00 0.00 +0.152 C BRANCH 16 17 ATOM 17 O LIG 1 -5.517 2.332 -0.909 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 -5.741 3.734 -0.895 0.00 0.00 +0.194 C ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -4.886 0.536 0.589 0.00 0.00 +0.066 C BRANCH 19 20 ATOM 20 C LIG 1 -6.340 0.478 1.107 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -6.976 -0.949 1.073 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -6.205 -1.891 2.014 0.00 0.00 +0.013 C BRANCH 21 23 ATOM 23 C LIG 1 -7.091 -1.509 -0.379 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 -8.192 -2.567 -0.677 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -7.926 -3.885 0.067 0.00 0.00 +0.014 C BRANCH 24 26 ATOM 26 C LIG 1 -9.682 -2.255 -0.591 0.00 0.00 -0.018 C ATOM 27 C LIG 1 -10.422 -1.123 -0.583 0.00 0.00 -0.051 C ATOM 28 C LIG 1 -9.924 0.293 -0.624 0.00 0.00 +0.044 C BRANCH 27 29 ATOM 29 C LIG 1 -11.890 -1.242 -0.651 0.00 0.00 -0.048 C ATOM 30 C LIG 1 -12.653 -0.873 0.401 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -12.402 -1.733 -1.986 0.00 0.00 +0.044 C BRANCH 30 32 ATOM 32 C LIG 1 -14.103 -0.909 0.471 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -14.808 -0.496 1.540 0.00 0.00 +0.004 C BRANCH 33 34 ATOM 34 C LIG 1 -16.269 -0.487 1.655 0.00 0.00 -0.040 C ATOM 35 C LIG 1 -16.835 0.009 2.775 0.00 0.00 +0.092 C ATOM 36 C LIG 1 -17.074 -1.031 0.494 0.00 0.00 +0.044 C BRANCH 35 37 ATOM 37 C LIG 1 -18.241 0.084 2.993 0.00 0.00 +0.092 C ATOM 38 N LIG 1 -19.393 0.139 3.137 0.00 0.00 -0.191 NA ENDBRANCH 35 37 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 27 29 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 39 ATOM 39 O LIG 1 -7.232 -0.434 -1.309 0.00 0.00 -0.391 OA ATOM 40 H LIG 1 -6.992 -0.753 -2.203 0.00 0.00 +0.210 HD ENDBRANCH 23 39 ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 41 ATOM 41 O LIG 1 -6.348 0.985 2.451 0.00 0.00 -0.391 OA ATOM 42 H LIG 1 -7.280 1.028 2.724 0.00 0.00 +0.210 HD ENDBRANCH 20 41 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 16 BRANCH 10 43 ATOM 43 O LIG 1 -3.950 0.227 -2.281 0.00 0.00 -0.280 OA BRANCH 43 44 ATOM 44 P LIG 1 -4.744 0.420 -3.648 0.00 0.00 +0.473 P ATOM 45 O LIG 1 -5.970 -0.419 -3.817 0.00 0.00 -0.228 OA BRANCH 44 46 ATOM 46 O LIG 1 -3.650 0.098 -4.764 0.00 0.00 -0.303 OA ATOM 47 H LIG 1 -3.668 -0.846 -4.996 0.00 0.00 +0.222 HD ENDBRANCH 44 46 BRANCH 44 48 ATOM 48 O LIG 1 -4.965 1.979 -3.864 0.00 0.00 -0.303 OA ATOM 49 H LIG 1 -5.586 2.157 -4.591 0.00 0.00 +0.222 HD ENDBRANCH 44 48 ENDBRANCH 43 44 ENDBRANCH 10 43 BRANCH 1 50 ATOM 50 C LIG 1 2.015 0.299 1.483 0.00 0.00 +0.059 C BRANCH 50 52 ATOM 51 C LIG 1 4.072 -0.978 0.767 0.00 0.00 +0.027 C ATOM 52 C LIG 1 3.485 0.163 1.173 0.00 0.00 -0.022 C BRANCH 51 56 ATOM 53 C LIG 1 7.485 -0.604 0.197 0.00 0.00 +0.199 A ATOM 54 O LIG 1 7.402 -1.911 -0.206 0.00 0.00 -0.447 OA ATOM 55 C LIG 1 6.089 -2.226 -0.035 0.00 0.00 +0.225 A ATOM 56 C LIG 1 5.449 -1.109 0.442 0.00 0.00 +0.102 A ATOM 57 N LIG 1 6.338 -0.076 0.583 0.00 0.00 -0.214 NA BRANCH 53 58 ATOM 58 C LIG 1 8.848 0.009 0.194 0.00 0.00 +0.073 C ATOM 59 C LIG 1 8.782 1.459 -0.283 0.00 0.00 +0.017 C BRANCH 58 60 ATOM 60 C LIG 1 9.463 -0.140 1.597 0.00 0.00 +0.031 C BRANCH 60 61 ATOM 61 C LIG 1 10.828 0.513 1.795 0.00 0.00 +0.105 C BRANCH 61 63 ATOM 62 C LIG 1 12.425 -1.144 0.878 0.00 0.00 +0.244 C ATOM 63 N LIG 1 11.822 0.097 0.832 0.00 0.00 -0.313 N ATOM 64 H LIG 1 12.297 0.808 0.278 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 12.079 -2.049 1.629 0.00 0.00 -0.273 OA BRANCH 62 66 ATOM 66 C LIG 1 13.638 -1.266 -0.049 0.00 0.00 +0.230 C BRANCH 66 67 ATOM 67 O LIG 1 13.513 -0.312 -1.110 0.00 0.00 -0.380 OA ATOM 68 H LIG 1 12.793 -0.640 -1.681 0.00 0.00 +0.211 HD ENDBRANCH 66 67 BRANCH 66 69 ATOM 69 C LIG 1 14.900 -1.073 0.832 0.00 0.00 +0.171 C BRANCH 69 70 ATOM 70 O LIG 1 15.099 -2.273 1.600 0.00 0.00 -0.387 OA ATOM 71 H LIG 1 14.255 -2.536 2.020 0.00 0.00 +0.210 HD ENDBRANCH 69 70 BRANCH 69 72 ATOM 72 C LIG 1 16.206 -0.748 0.026 0.00 0.00 +0.111 C BRANCH 72 74 ATOM 73 C LIG 1 16.022 1.715 -0.200 0.00 0.00 +0.101 C ATOM 74 N LIG 1 16.103 0.428 -0.881 0.00 0.00 -0.312 NA ATOM 75 H LIG 1 15.240 0.310 -1.430 0.00 0.00 +0.122 HD ENDBRANCH 72 74 BRANCH 72 76 ATOM 76 C LIG 1 17.458 -0.635 0.947 0.00 0.00 +0.180 C BRANCH 76 77 ATOM 77 O LIG 1 17.905 -1.856 1.534 0.00 0.00 -0.381 OA ATOM 78 C LIG 1 18.611 -2.699 0.637 0.00 0.00 +0.194 C ENDBRANCH 76 77 ENDBRANCH 72 76 ENDBRANCH 69 72 ENDBRANCH 66 69 ENDBRANCH 62 66 ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 53 58 ENDBRANCH 51 56 ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 34