REMARK Name = BDB064437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.263 1.050 0.200 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.069 0.231 1.506 0.00 0.00 +0.221 C ATOM 3 C LIG 1 -2.212 -1.061 1.244 0.00 0.00 +0.063 C ATOM 4 C LIG 1 -3.162 -2.263 1.088 0.00 0.00 +0.014 C ATOM 5 C LIG 1 -1.192 -0.856 0.047 0.00 0.00 +0.098 C ATOM 6 C LIG 1 -0.692 0.616 0.101 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.597 0.972 -0.705 0.00 0.00 +0.150 C ATOM 8 C LIG 1 1.963 0.766 0.033 0.00 0.00 +0.134 C ATOM 9 C LIG 1 2.310 -0.719 0.410 0.00 0.00 +0.181 C ATOM 10 C LIG 1 1.159 -1.550 1.017 0.00 0.00 +0.164 C ATOM 11 C LIG 1 1.613 -2.972 1.341 0.00 0.00 +0.193 C ATOM 12 C LIG 1 0.625 -3.977 0.917 0.00 0.00 -0.008 C ATOM 13 C LIG 1 -0.273 -3.308 0.186 0.00 0.00 -0.011 C ATOM 14 C LIG 1 0.733 -5.415 1.236 0.00 0.00 +0.047 C ATOM 15 O LIG 1 2.664 -3.257 1.903 0.00 0.00 -0.289 OA ATOM 16 CL LIG 1 1.945 1.825 1.532 0.00 0.00 -0.109 Cl ATOM 17 O LIG 1 -1.866 -1.105 -1.220 0.00 0.00 -0.314 OA ATOM 18 C LIG 1 -2.732 -0.068 -1.691 0.00 0.00 +0.316 C ATOM 19 O LIG 1 -2.007 1.160 -1.776 0.00 0.00 -0.316 OA ATOM 20 C LIG 1 0.017 -1.836 0.020 0.00 0.00 +0.087 C ATOM 21 C LIG 1 -1.879 1.470 -0.386 0.00 0.00 +0.172 C ATOM 22 O LIG 1 -3.793 0.125 -0.771 0.00 0.00 -0.305 OA ENDROOT BRANCH 18 23 ATOM 23 C LIG 1 -3.255 -0.400 -3.074 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.479 0.125 -3.526 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -4.949 -0.153 -4.812 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.199 -0.952 -5.671 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.978 -1.471 -5.248 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.507 -1.193 -3.963 0.00 0.00 +0.011 A ENDBRANCH 18 23 BRANCH 1 30 ATOM 29 C LIG 1 -4.169 3.428 -0.123 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -4.320 2.162 0.311 0.00 0.00 -0.042 C ATOM 31 C LIG 1 -5.651 1.766 0.909 0.00 0.00 +0.041 C ENDBRANCH 1 30 BRANCH 10 32 ATOM 32 O LIG 1 0.722 -0.972 2.244 0.00 0.00 -0.377 OA ATOM 33 H LIG 1 1.538 -0.784 2.756 0.00 0.00 +0.211 HD ENDBRANCH 10 32 BRANCH 9 34 ATOM 34 O LIG 1 3.411 -0.721 1.354 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 3.646 -1.653 1.554 0.00 0.00 +0.210 HD ENDBRANCH 9 34 BRANCH 7 36 ATOM 36 O LIG 1 0.619 0.311 -1.969 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.181 0.605 -2.456 0.00 0.00 +0.210 HD ENDBRANCH 7 36 BRANCH 2 38 ATOM 38 O LIG 1 -2.419 1.078 2.483 0.00 0.00 -0.458 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.610 0.742 3.789 0.00 0.00 +0.304 C ATOM 40 O LIG 1 -3.299 -0.184 4.188 0.00 0.00 -0.251 OA ATOM 41 C LIG 1 -1.841 1.676 4.672 0.00 0.00 +0.136 C ENDBRANCH 38 39 ENDBRANCH 2 38 BRANCH 8 42 ATOM 42 C LIG 1 3.080 1.335 -0.896 0.00 0.00 +0.260 C BRANCH 42 43 ATOM 43 O LIG 1 4.375 1.281 -0.279 0.00 0.00 -0.459 OA BRANCH 43 44 ATOM 44 C LIG 1 5.385 1.795 -1.017 0.00 0.00 +0.339 C ATOM 45 O LIG 1 5.276 2.277 -2.134 0.00 0.00 -0.245 OA BRANCH 44 46 ATOM 46 C LIG 1 6.673 1.691 -0.279 0.00 0.00 +0.059 A ATOM 47 C LIG 1 7.835 2.165 -0.904 0.00 0.00 +0.015 A ATOM 48 C LIG 1 9.066 2.088 -0.251 0.00 0.00 +0.001 A ATOM 49 C LIG 1 9.144 1.538 1.028 0.00 0.00 +0.000 A ATOM 50 C LIG 1 7.993 1.064 1.657 0.00 0.00 +0.001 A ATOM 51 C LIG 1 6.758 1.140 1.007 0.00 0.00 +0.015 A ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 11