REMARK Name = BDB010585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.689 0.641 -0.429 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.367 0.889 -0.755 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.069 2.171 -0.337 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.204 2.557 0.362 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.337 3.723 1.016 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.242 4.489 0.925 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.895 4.226 0.253 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.998 3.060 -0.424 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.188 1.624 0.284 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.314 5.777 1.651 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.435 6.093 2.321 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.275 5.542 2.397 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.231 7.293 2.878 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.029 7.908 3.566 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.032 7.717 2.546 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.605 6.684 1.733 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.220 2.872 -1.189 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.475 2.843 -0.564 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.625 2.649 -1.322 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 6.165 2.574 -0.569 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.495 2.504 -2.694 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.308 2.549 -3.344 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.209 2.753 -2.579 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.614 -1.493 0.210 0.00 0.00 +0.107 C ATOM 25 N LIG 1 -2.362 -0.473 -0.863 0.00 0.00 -0.295 N ATOM 26 C LIG 1 -3.701 -0.132 -1.409 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -4.713 -0.378 -0.292 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.928 -1.010 0.849 0.00 0.00 +0.027 C BRANCH 24 29 ATOM 29 C LIG 1 -2.638 -2.990 -0.315 0.00 0.00 +0.082 C ATOM 30 C LIG 1 -4.002 -3.513 -0.802 0.00 0.00 +0.043 C ATOM 31 C LIG 1 -1.654 -3.193 -1.484 0.00 0.00 +0.043 C BRANCH 29 33 ATOM 32 C LIG 1 -2.810 -3.977 1.925 0.00 0.00 +0.194 C ATOM 33 O LIG 1 -2.112 -3.893 0.693 0.00 0.00 -0.375 OA ENDBRANCH 29 33 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 0.529 -0.053 -1.399 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 1.684 -0.552 -0.507 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.620 -1.452 -1.328 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.790 -1.966 -0.491 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.307 -2.695 0.768 0.00 0.00 -0.014 C ATOM 39 C LIG 1 4.494 -3.156 1.612 0.00 0.00 +0.007 C ATOM 40 C LIG 1 2.374 -1.798 1.591 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.202 -1.284 0.755 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7