REMARK Name = BDB009827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 1.798 2.360 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.680 1.671 1.264 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.939 1.727 -0.084 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.676 2.828 -0.575 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.471 0.536 -0.640 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.783 -0.753 0.037 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.267 -0.740 0.514 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.501 0.392 1.524 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.461 -2.003 -0.783 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.287 -2.446 -1.829 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.974 -3.604 -2.547 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.171 -4.328 -2.231 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.553 -5.754 -3.114 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.007 -3.905 -1.202 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.691 -2.751 -0.480 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.786 -2.043 1.120 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.071 -2.738 2.109 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.575 -3.926 2.639 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.683 -4.765 3.849 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.796 -4.434 2.203 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.522 -3.747 1.232 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.023 -2.557 0.697 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.549 0.611 -1.727 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.075 1.214 -2.981 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.541 0.947 -4.337 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.801 0.367 -3.997 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.815 1.399 -1.353 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 2.909 0.451 -0.319 0.00 0.00 -0.026 S ATOM 29 O LIG 1 3.428 -0.642 -1.121 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.252 0.178 0.946 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.269 1.587 -0.011 0.00 0.00 +0.131 C ATOM 32 C LIG 1 3.846 2.794 0.841 0.00 0.00 +0.026 C ATOM 33 C LIG 1 4.771 2.800 2.053 0.00 0.00 +0.002 C ATOM 34 C LIG 1 5.201 1.352 2.205 0.00 0.00 +0.002 C ATOM 35 C LIG 1 5.400 0.905 0.765 0.00 0.00 +0.026 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 36 ATOM 36 C LIG 1 -2.591 2.922 1.385 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.580 3.043 0.251 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.914 2.172 -0.536 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.146 4.264 0.207 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.745 4.225 -0.567 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 10