REMARK Name = BDB006256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.475 0.051 0.670 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.638 -0.272 -0.422 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.643 -0.104 0.069 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.089 -0.256 -0.238 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.736 0.163 1.050 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.770 0.633 1.989 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.933 1.092 3.108 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.495 0.425 1.341 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.765 0.654 1.676 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.114 0.098 1.281 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.710 0.610 2.377 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.081 0.554 2.592 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.610 1.158 3.807 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.963 -0.032 1.684 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.181 -0.076 1.841 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.313 -0.626 0.476 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.309 -1.414 -0.689 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.984 -0.557 0.313 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.417 0.671 -1.395 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -2.332 2.074 -1.289 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.668 2.897 -2.368 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.099 2.331 -3.564 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.510 3.344 -4.891 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.200 0.949 -3.691 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.862 0.124 -2.614 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.583 -1.215 0.438 0.00 0.00 +0.245 A ATOM 27 C LIG 1 2.858 -0.128 0.860 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.572 0.788 1.594 0.00 0.00 +0.147 A ATOM 29 N LIG 1 4.902 0.699 1.805 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.552 -0.360 1.299 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.915 -1.330 0.624 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 6.925 -0.479 1.513 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.616 -1.340 0.569 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.590 0.761 1.883 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.756 -3.403 -0.409 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.912 -2.300 -0.092 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.140 -0.634 -1.798 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.487 -1.910 -2.325 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.962 0.526 -2.780 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6