REMARK Name = BDB031720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.092 2.318 0.490 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.846 1.371 1.502 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.605 0.725 1.529 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.586 0.994 0.625 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.489 0.128 1.004 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.139 -0.638 2.041 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.811 1.968 -0.365 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.101 -0.242 2.351 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.561 -0.687 3.137 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.057 2.612 -0.414 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.403 -1.526 -0.671 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.014 -0.181 -0.686 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.829 0.762 -0.073 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.717 2.250 0.120 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.434 3.010 0.397 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.984 2.621 0.856 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.695 1.451 1.056 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.587 1.429 1.526 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.295 3.748 1.200 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.141 3.145 -0.938 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.033 0.347 0.516 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.457 -0.964 0.529 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.622 -1.905 -0.075 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.354 -2.278 -1.613 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.689 -2.564 -1.208 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.660 0.108 0.325 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.787 0.778 -0.424 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.905 -0.469 0.686 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.904 -0.589 -0.288 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.604 -0.021 -1.900 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -5.106 -1.193 0.092 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -5.275 -1.677 1.341 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.262 -1.520 2.199 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -3.096 -0.930 1.935 0.00 0.00 -0.219 NA BRANCH 31 35 ATOM 35 N LIG 1 -6.187 -1.364 -0.809 0.00 0.00 -0.309 N ATOM 36 C LIG 1 -6.823 -0.294 -1.540 0.00 0.00 +0.139 C ATOM 37 C LIG 1 -8.077 -1.184 -1.619 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.469 -1.887 -0.394 0.00 0.00 +0.139 C BRANCH 37 39 ATOM 39 O LIG 1 -9.347 -0.512 -1.445 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -10.484 -1.361 -1.377 0.00 0.00 +0.194 C ENDBRANCH 37 39 ENDBRANCH 31 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6