REMARK Name = BDB043467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.017 -0.394 -0.615 0.00 0.00 -0.285 N ATOM 2 C LIG 1 0.726 0.537 0.268 0.00 0.00 +0.140 C ATOM 3 C LIG 1 2.083 -0.018 0.815 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.802 -0.675 -0.238 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.079 -1.775 -0.782 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.578 -1.562 -1.089 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.067 -2.421 -1.690 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.929 1.896 -0.408 0.00 0.00 -0.024 A ATOM 9 C LIG 1 1.765 2.045 -1.528 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.940 3.294 -2.128 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.283 4.408 -1.614 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.496 5.946 -2.354 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.454 4.284 -0.502 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.279 3.035 0.099 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 2.072 -0.895 2.061 0.00 0.00 -0.015 A ATOM 16 C LIG 1 3.300 -1.138 2.708 0.00 0.00 +0.026 A ATOM 17 C LIG 1 3.364 -1.940 3.847 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 4.877 -2.210 4.619 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.211 -2.522 4.362 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.989 -2.302 3.729 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.921 -1.497 2.587 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.465 -0.125 -0.880 0.00 0.00 +0.097 C BRANCH 22 24 ATOM 23 C LIG 1 -0.951 0.742 -3.259 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -1.832 -0.137 -2.385 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -2.340 -1.090 -0.068 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 -4.053 -0.621 0.135 0.00 0.00 -0.027 S ATOM 27 O LIG 1 -4.687 -0.650 -1.169 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -4.580 -1.441 1.211 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.067 1.090 0.711 0.00 0.00 +0.124 C ATOM 30 C LIG 1 -3.290 1.257 2.012 0.00 0.00 +0.031 C ATOM 31 C LIG 1 -5.510 1.562 0.892 0.00 0.00 +0.031 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 2.798 -2.206 -2.063 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 3.883 -3.199 -1.762 0.00 0.00 +0.308 C ATOM 34 O LIG 1 3.998 -3.904 -0.776 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 4.773 -3.290 -2.771 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 5.406 -3.976 -2.469 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10