REMARK Name = BDB002814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 1.430 -1.157 0.00 0.00 +0.251 C ATOM 2 N LIG 1 0.276 1.694 0.150 0.00 0.00 -0.206 N ATOM 3 H LIG 1 -0.254 2.384 0.691 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 0.573 0.911 -2.026 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 5 ATOM 5 N LIG 1 1.524 1.424 0.649 0.00 0.00 -0.188 NA ATOM 6 C LIG 1 2.054 0.286 0.317 0.00 0.00 +0.139 C BRANCH 6 7 ATOM 7 C LIG 1 3.414 -0.095 0.760 0.00 0.00 +0.008 A ATOM 8 C LIG 1 3.888 -1.411 0.665 0.00 0.00 +0.067 A ATOM 9 C LIG 1 5.212 -1.698 1.044 0.00 0.00 +0.015 A ATOM 10 C LIG 1 6.049 -0.687 1.519 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.573 0.617 1.624 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.262 0.913 1.247 0.00 0.00 +0.010 A BRANCH 8 13 ATOM 13 C LIG 1 3.016 -2.530 0.240 0.00 0.00 +0.337 C ATOM 14 O LIG 1 1.826 -2.651 0.454 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 3.702 -3.457 -0.454 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 3.028 -4.124 -0.702 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 6 7 ENDBRANCH 2 5 BRANCH 1 17 ATOM 17 C LIG 1 -1.555 1.858 -1.455 0.00 0.00 +0.228 C BRANCH 17 18 ATOM 18 N LIG 1 -2.548 1.253 -0.545 0.00 0.00 -0.197 N BRANCH 18 19 ATOM 19 C LIG 1 -2.804 -0.159 -0.625 0.00 0.00 +0.071 A ATOM 20 C LIG 1 -3.771 -0.681 -1.503 0.00 0.00 +0.082 A ATOM 21 CL LIG 1 -4.717 0.399 -2.480 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 -3.954 -2.069 -1.577 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 -5.123 -2.797 -2.624 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 -3.175 -2.926 -0.791 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -2.213 -2.406 0.071 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -2.029 -1.027 0.155 0.00 0.00 +0.026 A ENDBRANCH 18 19 BRANCH 18 28 ATOM 27 C LIG 1 -4.336 3.140 0.101 0.00 0.00 +0.218 C ATOM 28 S LIG 1 -3.067 2.107 0.803 0.00 0.00 +0.043 S ATOM 29 O LIG 1 -1.968 2.965 1.202 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 -3.701 1.210 1.743 0.00 0.00 -0.155 OA ENDBRANCH 18 28 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8