REMARK Name = BDB043466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.487 -0.677 -0.120 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.780 0.028 0.217 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.953 -0.993 0.463 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -1.946 -2.138 -0.408 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.056 -2.036 -1.511 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.389 -1.676 -1.106 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.369 -2.161 -1.665 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.667 1.009 1.380 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.834 2.386 1.152 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.740 3.299 2.205 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.478 2.846 3.495 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.369 3.970 4.792 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.305 1.486 3.741 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.399 0.572 2.690 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.328 -0.343 0.393 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.956 -0.075 -0.834 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.208 0.541 -0.870 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.958 0.856 -2.386 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.852 0.905 0.309 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.241 0.647 1.534 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.990 0.027 1.576 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.817 -0.028 0.107 0.00 0.00 +0.097 C BRANCH 22 24 ATOM 23 C LIG 1 2.435 -1.802 1.857 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.879 -1.031 0.620 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.264 0.720 -1.156 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 3.601 1.874 -0.906 0.00 0.00 -0.030 S ATOM 27 O LIG 1 3.741 2.137 0.513 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 3.389 2.970 -1.835 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 5.048 0.982 -1.462 0.00 0.00 +0.162 C ATOM 30 C LIG 1 6.303 1.822 -1.331 0.00 0.00 +0.028 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -1.086 -3.357 -2.273 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 C LIG 1 -2.383 -3.549 -3.001 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -3.029 -4.582 -3.052 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.772 -2.474 -3.713 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -3.598 -2.776 -4.152 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10