REMARK Name = BDB046434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.006 3.470 0.651 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.503 1.905 -0.324 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -0.195 2.399 -0.185 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.843 1.831 -0.925 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.609 0.710 -1.724 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.667 0.147 -1.800 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -1.726 0.772 -1.131 0.00 0.00 +0.019 A BRANCH 6 8 ATOM 8 C LIG 1 -0.841 -1.100 -2.601 0.00 0.00 +0.193 C ATOM 9 O LIG 1 0.069 -1.526 -3.314 0.00 0.00 -0.287 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.081 -1.898 -2.530 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -2.754 -2.203 -3.717 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.916 -2.978 -3.674 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -4.386 -3.454 -2.450 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -5.817 -4.408 -2.399 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -3.702 -3.171 -1.267 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -2.540 -2.397 -1.304 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 -2.673 2.530 0.403 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -4.156 2.445 2.437 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.982 1.806 1.713 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 1.133 3.380 1.520 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 0.857 2.437 2.693 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.097 2.211 3.555 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.175 1.627 2.812 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 3.004 0.327 2.417 0.00 0.00 +0.121 A ATOM 25 C LIG 1 3.454 0.023 1.129 0.00 0.00 +0.054 A ATOM 26 C LIG 1 3.304 -1.266 0.594 0.00 0.00 -0.003 A ATOM 27 C LIG 1 2.723 -2.255 1.399 0.00 0.00 +0.009 A ATOM 28 C LIG 1 2.311 -1.965 2.702 0.00 0.00 +0.004 A ATOM 29 C LIG 1 2.454 -0.674 3.213 0.00 0.00 +0.045 A BRANCH 26 30 ATOM 30 C LIG 1 3.706 -1.569 -0.781 0.00 0.00 +0.084 A ATOM 31 C LIG 1 2.996 -2.193 -1.734 0.00 0.00 +0.208 A ATOM 32 N LIG 1 3.610 -2.255 -2.945 0.00 0.00 -0.287 N ATOM 33 H LIG 1 3.211 -2.695 -3.760 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 4.862 -1.696 -3.006 0.00 0.00 +0.291 A ATOM 35 O LIG 1 5.595 -1.645 -3.978 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 5.245 -1.036 -1.409 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 1.744 -2.705 -1.622 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 1.282 -2.497 -2.463 0.00 0.00 +0.294 HD ENDBRANCH 31 37 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12