REMARK Name = BDB026765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.771 1.119 0.067 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.744 -0.157 -0.668 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.288 -0.548 -1.058 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.536 -0.593 0.112 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 0.595 0.664 0.782 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.657 1.585 0.754 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.646 2.678 1.322 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.524 -1.245 0.065 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.216 -1.625 1.381 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.938 -2.635 2.022 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.975 -3.278 1.353 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.863 -4.521 2.142 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -4.296 -2.919 0.047 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.575 -1.908 -0.594 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.185 -1.846 -1.839 0.00 0.00 -0.017 A ATOM 16 C LIG 1 0.165 -3.055 -1.216 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.227 -4.244 -1.947 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.059 -4.234 -3.309 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.012 -5.698 -4.210 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.406 -3.046 -3.946 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.469 -1.857 -3.215 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -3.017 1.921 0.050 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -3.674 2.077 1.436 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -4.637 2.786 1.692 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.156 1.294 2.404 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -3.687 1.520 3.196 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.802 3.284 -0.636 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -3.818 5.129 -2.024 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.064 3.791 -1.342 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 1.818 1.464 0.288 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 3.129 0.872 0.761 0.00 0.00 -0.042 A ATOM 32 C LIG 1 3.714 -0.202 0.077 0.00 0.00 +0.044 A ATOM 33 C LIG 1 4.912 -0.751 0.527 0.00 0.00 +0.148 A ATOM 34 F LIG 1 5.437 -1.776 -0.156 0.00 0.00 -0.203 F ATOM 35 C LIG 1 5.539 -0.243 1.659 0.00 0.00 +0.123 A ATOM 36 C LIG 1 4.967 0.823 2.357 0.00 0.00 +0.030 A ATOM 37 C LIG 1 3.763 1.375 1.906 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 S LIG 1 7.054 -1.002 2.148 0.00 0.00 -0.003 S ATOM 39 O LIG 1 8.013 -0.754 1.088 0.00 0.00 -0.170 OA ATOM 40 O LIG 1 6.730 -2.346 2.588 0.00 0.00 -0.170 OA ATOM 41 C LIG 1 7.643 -0.131 3.571 0.00 0.00 +0.200 C ENDBRANCH 35 38 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10