REMARK Name = BDB030166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.166 1.067 0.272 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 0.379 1.910 -0.289 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.623 0.855 0.084 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.476 0.382 0.697 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.384 -0.609 0.935 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.626 1.919 -0.532 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.241 -0.207 -0.321 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.043 0.526 -0.378 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.855 0.029 0.184 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.876 -1.216 0.810 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.756 -1.722 1.353 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.059 -1.951 0.876 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.086 -3.489 1.654 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.237 -1.454 0.316 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 10.837 0.463 -2.085 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.463 0.644 -1.691 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.660 -0.284 -1.089 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.446 0.350 -0.915 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.512 1.637 -1.402 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.734 1.783 -1.861 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.866 0.061 -0.656 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -0.810 0.499 -2.031 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -0.544 -1.305 -0.284 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.448 0.451 -0.006 0.00 0.00 +0.145 A ATOM 25 C LIG 1 -2.893 1.762 -0.069 0.00 0.00 +0.150 A ATOM 26 F LIG 1 -2.131 2.731 -0.595 0.00 0.00 -0.203 F ATOM 27 C LIG 1 -4.149 2.095 0.427 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -4.961 1.106 0.993 0.00 0.00 +0.048 A ATOM 29 C LIG 1 -4.514 -0.216 1.065 0.00 0.00 +0.123 A ATOM 30 C LIG 1 -3.254 -0.543 0.555 0.00 0.00 +0.077 A BRANCH 29 31 ATOM 31 O LIG 1 -5.207 -1.275 1.577 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.401 -1.018 2.325 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 -7.633 -0.867 1.460 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -8.694 -0.058 1.893 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -9.849 0.072 1.119 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.961 -0.614 -0.088 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.922 -1.435 -0.520 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.767 -1.566 0.252 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8