REMARK Name = BDB000411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.384 -2.052 -0.415 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.436 -2.315 -1.860 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.468 -3.322 -2.022 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.275 -1.918 -2.277 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.722 -2.401 0.306 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 3.037 -3.784 0.085 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 3.275 -3.883 -0.853 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.938 -1.567 -0.124 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.834 -0.033 0.017 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 5.040 0.605 -0.692 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.869 1.938 -0.998 0.00 0.00 -0.314 N ATOM 12 H LIG 1 4.007 2.404 -0.743 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 6.069 -0.009 -0.953 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.910 2.724 -1.638 0.00 0.00 +0.116 C BRANCH 14 15 ATOM 15 C LIG 1 6.747 3.526 -0.638 0.00 0.00 +0.089 C ATOM 16 C LIG 1 7.548 2.655 0.329 0.00 0.00 +0.019 C BRANCH 15 17 ATOM 17 C LIG 1 7.659 4.468 -1.406 0.00 0.00 +0.215 C ATOM 18 O LIG 1 7.494 5.684 -1.417 0.00 0.00 -0.276 OA ATOM 19 N LIG 1 8.660 3.901 -2.136 0.00 0.00 -0.329 N ATOM 20 H LIG 1 9.306 4.533 -2.591 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 8.950 2.939 -2.014 0.00 0.00 +0.145 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 3.736 0.537 1.463 0.00 0.00 -0.005 C ATOM 23 C LIG 1 2.296 0.585 1.982 0.00 0.00 +0.008 C ATOM 24 C LIG 1 4.644 -0.173 2.469 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 0.213 -2.850 0.213 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.196 -2.564 -0.380 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.272 -3.577 0.137 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -2.008 -5.001 -0.369 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.434 -3.596 1.659 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -1.605 -1.089 -0.123 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -5.239 -0.010 -0.630 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -5.296 0.119 -2.032 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -4.158 -0.158 -2.797 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -2.970 -0.552 -2.178 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.898 -0.672 -0.787 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -4.038 -0.393 -0.020 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -6.504 0.513 -2.553 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -6.595 0.661 -3.963 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -6.396 0.286 0.046 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.519 -0.088 1.415 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -6.108 1.047 2.346 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -6.885 2.329 2.068 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -7.174 4.535 2.842 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -6.509 3.296 3.051 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21