REMARK Name = BDB013637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.327 0.760 0.754 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.552 1.353 2.006 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 2.860 2.446 2.293 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 0.700 1.092 3.083 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -0.404 0.252 2.931 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.675 -0.339 1.693 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.190 -0.060 0.616 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.207 1.045 -0.443 0.00 0.00 +0.146 C BRANCH 8 9 ATOM 9 N LIG 1 2.605 -0.083 -1.323 0.00 0.00 -0.172 NA BRANCH 9 10 ATOM 10 S LIG 1 3.308 -1.480 -0.664 0.00 0.00 +0.063 S ATOM 11 O LIG 1 2.315 -2.154 0.143 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.969 -2.185 -1.742 0.00 0.00 -0.153 OA BRANCH 10 13 ATOM 13 C LIG 1 4.568 -0.863 0.391 0.00 0.00 +0.123 A ATOM 14 C LIG 1 4.472 -1.043 1.758 0.00 0.00 +0.139 A ATOM 15 N LIG 1 5.407 -0.590 2.627 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 6.476 0.049 2.098 0.00 0.00 +0.111 A ATOM 17 C LIG 1 6.658 0.256 0.738 0.00 0.00 +0.022 A ATOM 18 C LIG 1 5.683 -0.214 -0.137 0.00 0.00 +0.031 A ENDBRANCH 10 13 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 1.744 -0.292 -2.513 0.00 0.00 +0.109 C BRANCH 19 21 ATOM 20 C LIG 1 2.842 1.533 -3.903 0.00 0.00 +0.005 C ATOM 21 C LIG 1 2.508 0.053 -3.790 0.00 0.00 +0.014 C ENDBRANCH 19 21 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 C LIG 1 -1.879 -1.252 1.443 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -2.971 -0.513 0.664 0.00 0.00 -0.037 A ATOM 24 C LIG 1 -3.377 -1.008 -0.592 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -4.375 -0.329 -1.306 0.00 0.00 +0.113 A ATOM 26 N LIG 1 -4.931 -0.593 -2.527 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 -5.836 0.343 -2.778 0.00 0.00 -0.065 NA ATOM 28 N LIG 1 -5.853 1.183 -1.727 0.00 0.00 -0.247 N ATOM 29 C LIG 1 -6.754 2.304 -1.737 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -4.952 0.813 -0.764 0.00 0.00 +0.089 A ATOM 31 C LIG 1 -4.581 1.334 0.479 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -3.578 0.648 1.178 0.00 0.00 +0.006 A ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 -2.458 -1.912 2.704 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -3.310 -3.104 2.353 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -2.876 -4.242 2.267 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.609 -2.809 2.131 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -4.822 -1.857 2.157 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 6 22 TORSDOF 11