REMARK Name = BDB052705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.292 0.922 -2.294 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.782 0.389 -1.340 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.975 -0.252 -1.736 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -2.399 -0.466 -3.165 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -2.885 -0.681 -0.745 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.639 -0.512 0.623 0.00 0.00 -0.017 A ATOM 7 C LIG 1 -1.446 0.100 1.006 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -0.537 0.543 0.042 0.00 0.00 +0.005 A BRANCH 6 9 ATOM 9 C LIG 1 -3.604 -0.988 1.625 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -4.715 -0.221 2.054 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.554 -0.750 3.058 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.334 -2.021 3.595 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.260 -2.782 3.154 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.400 -2.266 2.183 0.00 0.00 +0.009 A BRANCH 10 15 ATOM 15 C LIG 1 -4.979 1.180 1.523 0.00 0.00 +0.045 C BRANCH 15 16 ATOM 16 C LIG 1 -6.423 1.483 1.103 0.00 0.00 +0.100 C BRANCH 16 17 ATOM 17 C LIG 1 -6.863 0.788 -0.179 0.00 0.00 +0.215 C ATOM 18 N LIG 1 -8.194 0.968 -0.563 0.00 0.00 -0.308 N ATOM 19 C LIG 1 -9.208 1.617 0.256 0.00 0.00 +0.131 C ATOM 20 C LIG 1 -8.688 0.201 -1.694 0.00 0.00 +0.131 C ATOM 21 O LIG 1 -6.083 0.119 -0.856 0.00 0.00 -0.276 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 1.112 -0.214 -2.954 0.00 0.00 +0.044 C BRANCH 22 26 ATOM 23 C LIG 1 4.403 -1.508 -0.452 0.00 0.00 +0.121 A ATOM 24 C LIG 1 4.606 -0.570 -1.470 0.00 0.00 +0.046 A ATOM 25 C LIG 1 3.545 -0.157 -2.280 0.00 0.00 +0.007 A ATOM 26 C LIG 1 2.262 -0.685 -2.088 0.00 0.00 -0.047 A ATOM 27 C LIG 1 2.062 -1.627 -1.069 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.126 -2.035 -0.255 0.00 0.00 +0.046 A BRANCH 23 29 ATOM 29 O LIG 1 5.522 -1.816 0.269 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 5.391 -2.797 1.303 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 C LIG 1 6.744 -2.933 2.006 0.00 0.00 +0.270 C BRANCH 31 32 ATOM 32 O LIG 1 6.963 -1.906 2.995 0.00 0.00 -0.486 OA BRANCH 32 38 ATOM 33 C LIG 1 8.543 3.135 0.858 0.00 0.00 +0.044 C ATOM 34 C LIG 1 8.129 1.799 1.402 0.00 0.00 -0.047 A ATOM 35 C LIG 1 9.038 0.736 1.442 0.00 0.00 +0.027 A ATOM 36 C LIG 1 8.666 -0.504 1.977 0.00 0.00 +0.084 A ATOM 37 CL LIG 1 9.887 -1.725 2.080 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 7.366 -0.707 2.459 0.00 0.00 +0.157 A ATOM 39 C LIG 1 6.480 0.378 2.482 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 4.906 0.251 3.187 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 6.855 1.619 1.951 0.00 0.00 +0.027 A ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 1 42 ATOM 42 C LIG 1 -0.274 1.927 -3.328 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 N LIG 1 0.779 2.732 -3.962 0.00 0.00 -0.329 NA ATOM 44 H LIG 1 0.344 3.418 -4.580 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 1.266 3.272 -3.245 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 14