REMARK Name = BDB019012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.216 -2.983 0.890 0.00 0.00 -0.483 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -5.093 -1.647 0.167 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -4.921 -2.954 0.619 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.636 -3.442 0.888 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.521 -2.629 0.686 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -2.701 -1.323 0.221 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.981 -0.828 -0.042 0.00 0.00 +0.050 A BRANCH 2 8 ATOM 8 O LIG 1 -6.378 -1.247 -0.124 0.00 0.00 -0.454 OA BRANCH 8 10 ATOM 9 C LIG 1 -6.985 1.048 -0.547 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -6.750 -0.010 0.373 0.00 0.00 +0.153 A ATOM 11 C LIG 1 -6.953 0.136 1.751 0.00 0.00 +0.076 A ATOM 12 C LIG 1 -7.352 1.379 2.183 0.00 0.00 +0.073 A ATOM 13 N LIG 1 -7.637 1.841 3.473 0.00 0.00 -0.295 N ATOM 14 C LIG 1 -8.005 3.204 3.406 0.00 0.00 +0.330 A ATOM 15 N LIG 1 -7.936 3.559 2.040 0.00 0.00 -0.295 N ATOM 16 C LIG 1 -8.245 4.853 1.499 0.00 0.00 +0.154 C ATOM 17 O LIG 1 -8.320 3.924 4.340 0.00 0.00 -0.246 OA ATOM 18 C LIG 1 -7.556 1.061 4.673 0.00 0.00 +0.154 C ATOM 19 C LIG 1 -7.538 2.443 1.295 0.00 0.00 +0.072 A ATOM 20 C LIG 1 -7.339 2.311 -0.066 0.00 0.00 +0.056 A BRANCH 9 21 ATOM 21 N LIG 1 -6.714 0.786 -1.927 0.00 0.00 -0.213 N ATOM 22 H LIG 1 -6.433 -0.166 -2.163 0.00 0.00 +0.174 HD BRANCH 21 23 ATOM 23 S LIG 1 -7.460 1.580 -3.199 0.00 0.00 +0.073 S ATOM 24 O LIG 1 -7.144 2.990 -3.126 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -7.162 0.808 -4.386 0.00 0.00 -0.150 OA BRANCH 23 29 ATOM 26 C LIG 1 -11.906 1.049 -2.367 0.00 0.00 +0.162 A ATOM 27 C LIG 1 -11.324 2.317 -2.244 0.00 0.00 +0.163 A ATOM 28 C LIG 1 -9.958 2.474 -2.471 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -9.191 1.372 -2.860 0.00 0.00 +0.112 A ATOM 30 C LIG 1 -9.778 0.115 -3.036 0.00 0.00 +0.032 A ATOM 31 C LIG 1 -11.142 -0.044 -2.786 0.00 0.00 +0.051 A BRANCH 27 32 ATOM 32 O LIG 1 -12.001 3.447 -1.866 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -13.125 3.722 -2.702 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 26 35 ATOM 34 C LIG 1 -13.478 0.678 -0.735 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -13.238 0.832 -2.136 0.00 0.00 -0.491 OA ENDBRANCH 26 35 ENDBRANCH 23 29 ENDBRANCH 21 23 ENDBRANCH 9 21 ENDBRANCH 8 10 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 36 ATOM 36 C LIG 1 -0.976 -4.271 1.456 0.00 0.00 +0.324 C BRANCH 36 37 ATOM 37 C LIG 1 0.519 -4.496 1.692 0.00 0.00 +0.251 C ATOM 38 N LIG 1 1.304 -3.380 1.495 0.00 0.00 -0.313 N ATOM 39 H LIG 1 0.847 -2.577 1.072 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 0.964 -5.585 2.047 0.00 0.00 -0.272 OA BRANCH 38 41 ATOM 41 C LIG 1 2.748 -3.411 1.592 0.00 0.00 +0.104 C BRANCH 41 42 ATOM 42 C LIG 1 3.381 -3.811 0.260 0.00 0.00 +0.020 C BRANCH 42 43 ATOM 43 C LIG 1 4.905 -3.924 0.326 0.00 0.00 +0.020 C BRANCH 43 44 ATOM 44 C LIG 1 5.604 -2.590 0.575 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 N LIG 1 7.043 -2.743 0.592 0.00 0.00 -0.313 N ATOM 46 H LIG 1 7.569 -2.615 -0.267 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 7.722 -3.171 1.713 0.00 0.00 +0.251 C ATOM 48 O LIG 1 7.181 -3.405 2.789 0.00 0.00 -0.272 OA BRANCH 47 49 ATOM 49 C LIG 1 9.221 -3.368 1.491 0.00 0.00 +0.324 C BRANCH 49 50 ATOM 50 O LIG 1 9.809 -2.364 0.675 0.00 0.00 -0.482 OA BRANCH 50 51 ATOM 51 C LIG 1 10.155 -1.178 1.248 0.00 0.00 +0.134 A ATOM 52 C LIG 1 10.846 -0.271 0.460 0.00 0.00 +0.091 A ATOM 53 C LIG 1 11.292 -0.338 -0.937 0.00 0.00 +0.258 C ATOM 54 N LIG 1 11.926 0.847 -1.210 0.00 0.00 -0.222 N ATOM 55 C LIG 1 11.964 1.655 -0.113 0.00 0.00 +0.255 C ATOM 56 O LIG 1 12.497 2.738 0.022 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 11.097 -1.269 -1.696 0.00 0.00 -0.269 OA ATOM 58 C LIG 1 11.254 0.958 0.953 0.00 0.00 +0.053 A ATOM 59 C LIG 1 10.996 1.361 2.248 0.00 0.00 +0.014 A ATOM 60 C LIG 1 10.288 0.473 3.056 0.00 0.00 +0.004 A ATOM 61 C LIG 1 9.869 -0.782 2.562 0.00 0.00 +0.046 A BRANCH 54 62 ATOM 62 C LIG 1 12.619 1.104 -2.466 0.00 0.00 +0.171 C ATOM 63 C LIG 1 14.127 0.987 -2.224 0.00 0.00 +0.240 C ATOM 64 O LIG 1 14.632 0.118 -1.515 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 14.912 1.917 -2.851 0.00 0.00 -0.255 N ATOM 66 H LIG 1 15.903 1.789 -2.681 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 14.576 3.240 -2.927 0.00 0.00 +0.219 C ATOM 68 O LIG 1 15.452 4.103 -2.942 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 13.108 3.584 -2.898 0.00 0.00 +0.098 C ATOM 70 C LIG 1 12.214 2.390 -3.188 0.00 0.00 +0.041 C ENDBRANCH 54 62 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 19