REMARK Name = BDB009727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.334 0.399 1.067 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.662 0.820 0.038 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.983 0.006 0.008 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.670 -1.474 0.209 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -0.959 -1.717 1.547 0.00 0.00 +0.058 C ATOM 6 C LIG 1 0.342 -0.899 1.600 0.00 0.00 +0.223 C ATOM 7 O LIG 1 1.297 -1.344 2.241 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.997 2.312 0.142 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.870 3.139 -0.987 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.185 4.497 -0.912 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.629 5.039 0.292 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.014 6.713 0.386 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.765 4.234 1.421 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.453 2.875 1.345 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.803 0.211 -1.264 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.297 -0.098 -2.537 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.074 0.117 -3.677 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.433 -0.255 -5.230 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.362 0.634 -3.569 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.880 0.935 -2.312 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.107 0.725 -1.168 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -0.651 -3.239 1.714 0.00 0.00 +0.013 C ATOM 23 C LIG 1 0.203 -3.871 0.619 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.627 1.154 1.066 0.00 0.00 +0.092 C BRANCH 24 26 ATOM 25 C LIG 1 1.427 1.846 3.527 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.332 1.281 2.440 0.00 0.00 +0.020 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.613 0.756 -0.077 0.00 0.00 +0.131 C BRANCH 27 28 ATOM 28 N LIG 1 2.705 -0.705 -0.332 0.00 0.00 -0.182 NA ATOM 29 C LIG 1 3.788 -1.382 0.406 0.00 0.00 +0.131 C BRANCH 28 30 ATOM 30 S LIG 1 2.479 -1.233 -1.931 0.00 0.00 +0.034 S ATOM 31 O LIG 1 2.534 -2.679 -1.941 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 1.332 -0.532 -2.470 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 3.905 -0.610 -2.880 0.00 0.00 +0.148 C ATOM 34 C LIG 1 4.149 -1.353 -4.167 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.073 -1.551 -2.994 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -1.763 -1.250 2.790 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.175 -1.761 2.847 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.138 -1.267 2.286 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.306 -2.868 3.598 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.258 -3.094 3.540 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12