REMARK Name = BDB060173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.909 -1.592 -1.155 0.00 0.00 +0.192 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.483 -0.426 -0.281 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.492 -0.792 0.693 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.718 -1.500 1.863 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.362 -1.798 2.696 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.657 -1.370 2.370 0.00 0.00 +0.025 A ATOM 7 C LIG 1 1.883 -0.596 1.228 0.00 0.00 +0.057 A ATOM 8 C LIG 1 0.799 -0.340 0.394 0.00 0.00 -0.002 A ATOM 9 C LIG 1 0.775 0.370 -0.911 0.00 0.00 +0.058 C ATOM 10 C LIG 1 -0.728 0.636 -1.033 0.00 0.00 +0.111 C BRANCH 7 11 ATOM 11 N LIG 1 3.207 -0.220 0.793 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 4.214 0.468 2.006 0.00 0.00 +0.076 S ATOM 13 O LIG 1 4.792 -0.637 2.744 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.473 1.486 2.721 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 5.504 1.307 1.056 0.00 0.00 +0.115 A ATOM 16 C LIG 1 6.836 0.822 1.026 0.00 0.00 -0.023 A ATOM 17 C LIG 1 7.325 -0.394 1.767 0.00 0.00 +0.046 C ATOM 18 C LIG 1 7.798 1.520 0.268 0.00 0.00 +0.008 A ATOM 19 C LIG 1 7.478 2.683 -0.433 0.00 0.00 -0.050 A ATOM 20 C LIG 1 8.517 3.397 -1.247 0.00 0.00 +0.044 C ATOM 21 C LIG 1 6.165 3.153 -0.395 0.00 0.00 +0.008 A ATOM 22 C LIG 1 5.167 2.487 0.343 0.00 0.00 -0.023 A ATOM 23 C LIG 1 3.800 3.121 0.358 0.00 0.00 +0.046 C ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 3.872 -1.235 -0.076 0.00 0.00 +0.251 C BRANCH 24 25 ATOM 25 C LIG 1 4.438 -0.581 -1.315 0.00 0.00 +0.324 C ATOM 26 O LIG 1 3.934 0.324 -1.962 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 5.609 -1.125 -1.706 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 5.874 -0.586 -2.483 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 C LIG 1 -4.346 -3.537 1.101 0.00 0.00 +0.120 A ATOM 30 C LIG 1 -3.699 -2.490 0.438 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -2.591 -2.723 -0.396 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -2.145 -4.043 -0.555 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.785 -5.092 0.107 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.883 -4.841 0.933 0.00 0.00 +0.045 A BRANCH 29 36 ATOM 35 C LIG 1 -6.138 -4.184 2.522 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -5.402 -3.149 1.880 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 1 31 BRANCH 1 37 ATOM 37 C LIG 1 -2.882 -1.089 -2.264 0.00 0.00 +0.257 C ATOM 38 N LIG 1 -3.715 -0.021 -1.848 0.00 0.00 -0.184 N ATOM 39 H LIG 1 -3.511 0.344 -0.917 0.00 0.00 +0.177 HD ATOM 40 O LIG 1 -2.912 -1.567 -3.391 0.00 0.00 -0.272 OA BRANCH 38 41 ATOM 41 S LIG 1 -4.404 1.028 -2.936 0.00 0.00 +0.078 S ATOM 42 O LIG 1 -5.478 0.379 -3.649 0.00 0.00 -0.150 OA ATOM 43 O LIG 1 -3.313 1.688 -3.626 0.00 0.00 -0.150 OA BRANCH 41 44 ATOM 44 C LIG 1 -5.125 2.232 -1.838 0.00 0.00 +0.150 A ATOM 45 C LIG 1 -6.262 1.926 -1.080 0.00 0.00 +0.157 A ATOM 46 C LIG 1 -6.814 2.915 -0.256 0.00 0.00 +0.048 A ATOM 47 C LIG 1 -6.215 4.175 -0.162 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -5.072 4.465 -0.901 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -4.528 3.499 -1.747 0.00 0.00 +0.032 A BRANCH 45 50 ATOM 50 O LIG 1 -6.860 0.705 -1.210 0.00 0.00 -0.404 OA BRANCH 50 51 ATOM 51 C LIG 1 -7.034 0.005 0.015 0.00 0.00 +0.575 C ATOM 52 F LIG 1 -7.290 -1.292 -0.252 0.00 0.00 -0.133 F ATOM 53 F LIG 1 -5.912 0.072 0.766 0.00 0.00 -0.133 F ATOM 54 F LIG 1 -8.072 0.508 0.716 0.00 0.00 -0.133 F ENDBRANCH 50 51 ENDBRANCH 45 50 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 37 TORSDOF 14