REMARK Name = BDB043547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.248 -1.338 1.516 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -0.279 -1.318 1.361 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.931 -2.358 1.478 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.906 -0.108 1.077 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.209 1.050 0.464 0.00 0.00 +0.114 C ATOM 6 C LIG 1 1.343 0.982 0.522 0.00 0.00 +0.045 C ATOM 7 C LIG 1 1.784 0.094 1.686 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.551 -2.111 2.820 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -0.655 1.301 -0.978 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.659 0.279 -1.942 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.056 0.539 -3.256 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.445 1.825 -3.620 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.935 2.142 -5.238 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.440 2.853 -2.683 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.044 2.594 -1.369 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 1.984 2.364 0.590 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.855 3.186 1.722 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.442 4.453 1.746 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.266 5.446 3.139 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.161 4.920 0.650 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.295 4.116 -0.480 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.711 2.848 -0.510 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 1.813 -2.106 0.289 0.00 0.00 +0.071 C BRANCH 23 29 ATOM 24 C LIG 1 5.732 -0.753 -2.548 0.00 0.00 +0.045 C ATOM 25 C LIG 1 5.215 -1.365 -1.278 0.00 0.00 -0.033 A ATOM 26 C LIG 1 6.048 -1.861 -0.264 0.00 0.00 +0.080 A ATOM 27 C LIG 1 5.444 -2.439 0.848 0.00 0.00 +0.126 A ATOM 28 N LIG 1 4.103 -2.526 1.035 0.00 0.00 -0.259 NA ATOM 29 C LIG 1 3.306 -2.016 0.074 0.00 0.00 +0.043 A ATOM 30 C LIG 1 3.824 -1.444 -1.088 0.00 0.00 +0.027 A BRANCH 26 31 ATOM 31 C LIG 1 7.527 -1.848 -0.262 0.00 0.00 +0.339 C ATOM 32 O LIG 1 8.235 -2.579 0.406 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 8.062 -0.889 -1.034 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 9.028 -0.984 -0.895 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 23 29 ENDBRANCH 1 23 BRANCH 4 35 ATOM 35 C LIG 1 -2.383 -0.060 1.325 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 C LIG 1 -2.817 1.314 1.788 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -3.762 1.460 2.958 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -2.328 1.870 3.107 0.00 0.00 +0.006 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -3.183 -0.566 0.123 0.00 0.00 +0.189 C BRANCH 39 40 ATOM 40 S LIG 1 -4.897 -0.868 0.524 0.00 0.00 -0.024 S ATOM 41 O LIG 1 -5.582 0.412 0.459 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -4.955 -1.657 1.741 0.00 0.00 -0.174 OA BRANCH 40 43 ATOM 43 C LIG 1 -5.544 -1.905 -0.841 0.00 0.00 +0.080 C ATOM 44 C LIG 1 -7.065 -2.046 -0.651 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -5.263 -1.238 -2.194 0.00 0.00 +0.035 C ATOM 46 C LIG 1 -4.909 -3.302 -0.803 0.00 0.00 +0.035 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 4 35 TORSDOF 11