REMARK Name = BDB026767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.949 0.078 -0.380 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.637 0.753 0.892 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.390 2.288 0.745 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.662 2.497 -0.211 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 0.359 1.938 -1.486 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.339 0.550 -1.552 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.376 -0.090 -2.603 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.567 0.447 2.061 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.015 0.216 3.335 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.836 -0.050 4.434 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.218 -0.083 4.274 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.228 -0.411 5.627 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.785 0.147 3.025 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.965 0.412 1.925 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.539 3.251 0.475 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -1.483 4.537 1.048 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.496 5.473 0.826 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.576 5.142 0.016 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.826 6.290 -0.261 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.646 3.885 -0.577 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.631 2.949 -0.353 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.296 -1.371 -0.367 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -2.456 -1.709 -1.322 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -2.770 -2.826 -1.705 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.237 -0.652 -1.644 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -3.885 -1.036 -2.272 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -0.063 -2.267 -0.615 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 0.071 -3.517 1.604 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -0.122 -3.624 0.097 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 1.659 1.921 -2.325 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 C LIG 1 2.607 0.775 -1.990 0.00 0.00 -0.027 A ATOM 32 C LIG 1 2.932 -0.236 -2.922 0.00 0.00 +0.057 A ATOM 33 C LIG 1 3.752 -1.307 -2.538 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.249 -1.371 -1.234 0.00 0.00 +0.089 A ATOM 35 C LIG 1 3.982 -0.355 -0.320 0.00 0.00 +0.027 A ATOM 36 C LIG 1 3.169 0.713 -0.700 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 S LIG 1 5.275 -2.743 -0.762 0.00 0.00 -0.006 S ATOM 38 O LIG 1 5.889 -2.413 0.509 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 6.082 -3.088 -1.916 0.00 0.00 -0.170 OA ATOM 40 C LIG 1 4.107 -4.049 -0.481 0.00 0.00 +0.200 C ENDBRANCH 34 37 BRANCH 32 41 ATOM 41 C LIG 1 2.460 -0.210 -4.282 0.00 0.00 +0.099 C ATOM 42 N LIG 1 2.113 -0.191 -5.389 0.00 0.00 -0.191 NA ENDBRANCH 32 41 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 11