REMARK Name = BDB050088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.752 0.630 -2.386 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.344 1.897 -2.974 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.507 1.664 -3.971 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -3.314 0.397 -4.720 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -4.094 0.272 -5.366 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.350 -0.734 -3.739 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -4.745 -0.785 -3.047 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.074 0.499 -2.404 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -5.613 0.497 -1.121 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -5.962 -0.551 -0.572 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 -4.885 1.677 -3.258 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -2.240 -0.587 -2.721 0.00 0.00 +0.037 C ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 1.815 1.199 -0.092 0.00 0.00 +0.121 A ATOM 14 C LIG 1 0.562 1.398 0.497 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -0.614 1.216 -0.240 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -0.542 0.826 -1.579 0.00 0.00 -0.021 A ATOM 17 C LIG 1 0.711 0.626 -2.167 0.00 0.00 +0.012 A ATOM 18 C LIG 1 1.885 0.816 -1.431 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 2.885 1.411 0.737 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 4.180 1.184 0.177 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 5.236 1.317 1.271 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 5.030 0.285 2.375 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 6.120 0.258 3.297 0.00 0.00 -0.375 OA BRANCH 23 24 ATOM 24 C LIG 1 7.320 -0.318 2.751 0.00 0.00 +0.198 C BRANCH 24 26 ATOM 25 C LIG 1 9.510 0.487 1.753 0.00 0.00 +0.125 A ATOM 26 C LIG 1 8.439 0.698 2.645 0.00 0.00 +0.020 A ATOM 27 C LIG 1 8.461 1.824 3.486 0.00 0.00 +0.009 A ATOM 28 C LIG 1 9.516 2.733 3.437 0.00 0.00 +0.001 A ATOM 29 C LIG 1 10.566 2.524 2.551 0.00 0.00 +0.004 A ATOM 30 C LIG 1 10.563 1.406 1.711 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 10.494 -0.882 0.062 0.00 0.00 +0.277 C ATOM 32 O LIG 1 9.431 -0.640 0.976 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 1 16 BRANCH 12 33 ATOM 33 C LIG 1 -1.534 -1.839 -2.328 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -1.501 -2.191 -0.988 0.00 0.00 -0.296 N ATOM 35 C LIG 1 -0.534 -3.206 -0.602 0.00 0.00 +0.132 C ATOM 36 O LIG 1 -0.980 -2.508 -3.200 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -2.611 -1.946 -0.059 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -3.678 -3.037 -0.022 0.00 0.00 -0.012 A ATOM 39 C LIG 1 -4.638 -3.081 1.009 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 -4.560 -2.005 2.360 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 -5.690 -4.013 0.958 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.796 -4.917 -0.100 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.841 -4.906 -1.112 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.799 -3.975 -1.069 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 12 33 BRANCH 9 45 ATOM 45 C LIG 1 -5.742 1.852 -0.424 0.00 0.00 +0.131 C BRANCH 45 46 ATOM 46 C LIG 1 -5.894 1.758 1.078 0.00 0.00 -0.039 A ATOM 47 C LIG 1 -7.150 1.499 1.641 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -7.302 1.395 3.027 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -6.194 1.541 3.854 0.00 0.00 +0.041 A ATOM 50 CL LIG 1 -6.376 1.408 5.562 0.00 0.00 -0.084 Cl ATOM 51 C LIG 1 -4.936 1.793 3.308 0.00 0.00 +0.020 A ATOM 52 C LIG 1 -4.786 1.899 1.925 0.00 0.00 +0.005 A ENDBRANCH 45 46 ENDBRANCH 9 45 TORSDOF 14