REMARK Name = BDB009539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.734 -1.100 0.537 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.413 -0.993 0.964 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.042 -1.482 2.203 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.285 -1.299 2.440 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.771 -0.705 1.365 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.878 -2.080 3.065 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.128 -2.162 2.571 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.766 -0.515 0.427 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.583 -1.716 1.382 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.189 -0.377 1.190 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.146 -1.385 1.394 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.529 -1.123 1.234 0.00 0.00 -0.010 A ATOM 13 C LIG 1 5.919 0.171 0.881 0.00 0.00 +0.019 A ATOM 14 S LIG 1 7.631 0.293 0.730 0.00 0.00 -0.097 S ATOM 15 C LIG 1 7.858 -1.348 1.135 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.975 1.198 0.695 0.00 0.00 +0.016 A ATOM 17 C LIG 1 6.666 -1.987 1.380 0.00 0.00 +0.016 A ATOM 18 C LIG 1 3.616 0.908 0.861 0.00 0.00 +0.012 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.172 -0.611 -0.691 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.796 0.318 -0.852 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.041 -2.023 -1.448 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.614 -0.642 -0.948 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -3.892 0.394 -2.015 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -3.965 1.859 -1.657 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.213 1.121 -2.055 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 26 ATOM 26 C LIG 1 -3.116 -2.832 3.487 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -4.300 -3.008 3.257 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.516 -3.230 4.645 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -1.559 -2.991 4.630 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.951 -0.060 -0.946 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.451 1.345 -1.217 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.248 1.723 -2.556 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -0.216 3.000 -2.881 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -0.476 3.919 -1.869 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -1.056 5.488 -2.264 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -0.269 3.571 -0.537 0.00 0.00 +0.020 A ATOM 37 C LIG 1 0.196 2.293 -0.212 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 8