REMARK Name = BDB009853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.061 0.090 -0.815 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.046 0.391 0.147 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.615 -0.910 0.805 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.690 -2.127 -0.128 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.351 -1.875 -1.607 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -0.086 -1.005 -1.693 0.00 0.00 +0.223 C ATOM 7 O LIG 1 0.737 -1.227 -2.587 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.770 1.390 1.278 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.549 2.561 1.373 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.358 3.470 2.417 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.394 3.215 3.388 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.157 4.334 4.673 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.370 2.055 3.328 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.174 1.144 2.286 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.944 -0.703 1.534 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.103 -0.273 0.870 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.293 -0.082 1.575 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.699 0.454 0.738 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.353 -0.318 2.945 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.212 -0.748 3.617 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.018 -0.940 2.918 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -2.520 -1.174 -2.356 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -2.346 -1.025 -3.866 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.094 1.087 -1.271 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 1.792 3.540 -1.637 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.944 2.558 -0.832 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.548 0.561 -1.209 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.182 0.210 0.406 0.00 0.00 -0.026 S ATOM 29 O LIG 1 3.271 1.459 1.139 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.441 -0.912 0.956 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.839 -0.365 0.027 0.00 0.00 +0.131 C ATOM 32 C LIG 1 5.846 0.708 -0.451 0.00 0.00 +0.026 C ATOM 33 C LIG 1 6.914 -0.036 0.377 0.00 0.00 +0.004 C ATOM 34 C LIG 1 5.760 -0.569 1.252 0.00 0.00 +0.026 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 35 ATOM 35 C LIG 1 -1.010 -3.246 -2.264 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.127 -4.251 -2.202 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.134 -4.259 -2.887 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.935 -5.188 -1.254 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -2.724 -5.766 -1.323 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11