REMARK Name = BDB021801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.526 -0.438 0.345 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.651 0.384 0.138 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.702 -0.237 -0.503 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.738 -1.239 -0.388 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.678 1.553 0.516 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.885 0.360 -0.984 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.046 1.739 -1.151 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.250 2.276 -1.648 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.295 1.405 -1.980 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.124 0.036 -1.824 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -8.125 -0.791 -2.150 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.934 -0.493 -1.337 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -6.397 3.768 -1.807 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -5.402 4.315 -2.558 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.381 4.426 -0.616 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.561 4.131 -2.416 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.272 -0.687 0.208 0.00 0.00 -0.295 NA ATOM 18 C LIG 1 1.594 0.316 -0.621 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.471 1.073 0.089 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.371 0.197 1.032 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.489 -0.772 1.866 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.986 -0.568 1.635 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 3.707 -0.807 -0.094 0.00 0.00 +0.158 C BRANCH 23 33 ATOM 24 C LIG 1 6.727 -0.815 -0.299 0.00 0.00 +0.150 C ATOM 25 N LIG 1 5.964 0.313 0.181 0.00 0.00 -0.330 N ATOM 26 C LIG 1 6.475 1.517 0.605 0.00 0.00 +0.069 A ATOM 27 C LIG 1 5.350 2.255 0.959 0.00 0.00 +0.089 A ATOM 28 C LIG 1 5.502 3.562 1.445 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.792 4.094 1.560 0.00 0.00 +0.002 A ATOM 30 C LIG 1 7.908 3.337 1.200 0.00 0.00 +0.002 A ATOM 31 N LIG 1 4.204 1.532 0.758 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 7.774 2.031 0.714 0.00 0.00 +0.028 A ATOM 33 C LIG 1 4.587 0.356 0.293 0.00 0.00 +0.125 A ENDBRANCH 23 33 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 C LIG 1 -1.266 -1.607 -0.509 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 C LIG 1 -2.057 -2.847 -0.142 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -2.410 -3.758 -1.150 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -3.139 -4.910 -0.846 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.515 -5.170 0.469 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.159 -4.282 1.482 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.428 -3.132 1.180 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7