REMARK Name = BDB021804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.167 0.828 0.580 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.716 -0.039 -0.095 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.997 -1.071 -0.714 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -4.078 -0.110 -0.297 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -4.426 -1.038 -0.492 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -5.048 0.849 0.056 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.743 2.167 0.409 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.758 3.087 0.734 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.092 2.662 0.707 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.391 1.355 0.343 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -8.670 0.959 0.308 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -6.387 0.450 0.015 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -5.408 4.496 1.138 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -4.331 4.994 0.471 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.421 5.380 0.912 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.114 4.598 2.463 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -0.549 -1.205 -0.450 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -0.205 -1.378 1.035 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.294 -1.651 1.216 0.00 0.00 +0.086 C ATOM 20 N LIG 1 2.147 -1.021 0.193 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 1.558 0.225 -0.300 0.00 0.00 +0.086 C ATOM 22 C LIG 1 0.281 -0.080 -1.088 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 3.516 -0.862 0.695 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 4.484 -0.623 -0.412 0.00 0.00 +0.052 A ATOM 25 N LIG 1 5.164 0.548 -0.659 0.00 0.00 -0.328 N ATOM 26 C LIG 1 5.966 0.337 -1.750 0.00 0.00 +0.199 A ATOM 27 N LIG 1 5.842 -0.883 -2.217 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 4.925 -1.485 -1.399 0.00 0.00 +0.135 A BRANCH 25 29 ATOM 29 C LIG 1 5.038 1.829 0.019 0.00 0.00 +0.158 C BRANCH 29 30 ATOM 30 C LIG 1 6.248 2.149 0.860 0.00 0.00 -0.028 A ATOM 31 C LIG 1 7.073 3.235 0.528 0.00 0.00 +0.005 A ATOM 32 C LIG 1 8.190 3.543 1.307 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.495 2.771 2.425 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.684 1.691 2.767 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.566 1.381 1.991 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 36 ATOM 36 C LIG 1 -2.491 -1.719 -1.937 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -3.406 -2.895 -1.676 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -3.127 -3.836 -0.674 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -3.985 -4.913 -0.453 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.126 -5.071 -1.236 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.408 -4.154 -2.246 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.550 -3.076 -2.470 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 3 36 TORSDOF 9