REMARK Name = BDB028732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.236 -2.621 0.933 0.00 0.00 +0.029 C ATOM 2 C LIG 1 1.415 -1.255 1.605 0.00 0.00 +0.090 C ATOM 3 N LIG 1 2.079 -0.293 0.701 0.00 0.00 -0.295 N ATOM 4 C LIG 1 3.459 -0.407 0.529 0.00 0.00 +0.227 C ATOM 5 O LIG 1 4.137 -1.144 1.247 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 1.189 0.440 -0.224 0.00 0.00 +0.135 C ATOM 7 C LIG 1 -0.055 1.031 0.492 0.00 0.00 +0.122 C ATOM 8 N LIG 1 -0.785 0.015 1.291 0.00 0.00 -0.303 N ATOM 9 C LIG 1 0.101 -0.712 2.229 0.00 0.00 +0.129 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.993 1.904 -0.339 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -0.985 1.915 -1.743 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.866 2.734 -2.457 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -2.767 3.548 -1.775 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -3.849 4.552 -2.657 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -2.799 3.548 -0.384 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.919 2.729 0.328 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.651 -0.843 0.583 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -2.815 -1.324 1.243 0.00 0.00 +0.066 A ATOM 19 C LIG 1 -3.687 -2.159 0.540 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -3.375 -2.528 -0.760 0.00 0.00 +0.061 A ATOM 21 CL LIG 1 -4.414 -3.562 -1.651 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -2.215 -2.028 -1.325 0.00 0.00 +0.133 A ATOM 23 N LIG 1 -1.354 -1.199 -0.687 0.00 0.00 -0.237 NA BRANCH 18 24 ATOM 24 N LIG 1 -3.219 -0.807 2.492 0.00 0.00 -0.355 N ATOM 25 H LIG 1 -2.458 -0.315 2.955 0.00 0.00 +0.142 HD ATOM 26 H LIG 1 -3.728 -1.454 3.082 0.00 0.00 +0.142 HD ENDBRANCH 18 24 ENDBRANCH 8 17 BRANCH 4 27 ATOM 27 C LIG 1 4.091 0.435 -0.549 0.00 0.00 +0.216 C BRANCH 27 28 ATOM 28 C LIG 1 5.545 0.153 -0.744 0.00 0.00 +0.314 C ATOM 29 O LIG 1 6.024 -0.713 -1.458 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 6.345 0.989 -0.052 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 7.248 0.651 -0.228 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 6