REMARK Name = BDB043955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.399 -2.164 0.562 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.772 -1.195 -0.274 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.662 -2.001 -0.453 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.257 -1.947 -1.383 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.241 -0.915 0.829 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.397 -0.673 -1.591 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 3.114 1.581 -0.934 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.436 0.305 -1.284 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.270 -0.028 -0.816 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 2.003 2.079 -1.047 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.210 2.178 -0.418 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 5.578 3.837 0.567 0.00 0.00 +0.055 C ATOM 13 C LIG 1 4.153 3.541 0.077 0.00 0.00 +0.107 C ATOM 14 C LIG 1 3.190 3.662 1.264 0.00 0.00 +0.055 C ATOM 15 C LIG 1 3.804 4.527 -1.044 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.915 -1.807 -2.491 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.023 -2.646 -1.897 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.365 -2.278 -2.067 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.388 -3.051 -1.515 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.081 -4.203 -0.794 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.751 -4.583 -0.626 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.727 -3.808 -1.171 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.398 -1.014 0.249 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.185 -0.541 1.273 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.897 -0.759 2.216 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.523 -0.635 -0.919 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.050 0.641 1.172 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -4.028 0.659 -0.023 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.916 -0.605 -0.170 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.869 -0.844 1.014 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.995 0.185 1.085 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.779 0.246 -0.223 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.870 0.472 -1.427 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.731 -0.545 -1.477 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -2.307 1.990 1.448 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -3.250 3.061 1.623 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -3.890 2.791 2.303 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.161 2.455 0.518 0.00 0.00 +0.169 C BRANCH 38 39 ATOM 39 O LIG 1 -0.048 1.564 0.667 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 0.644 1.849 0.031 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -1.476 2.677 -0.971 0.00 0.00 +0.215 C BRANCH 41 42 ATOM 42 N LIG 1 -2.644 3.538 -1.204 0.00 0.00 -0.107 NA ATOM 43 N LIG 1 -2.492 4.746 -0.944 0.00 0.00 -0.167 NA ATOM 44 N LIG 1 -2.342 5.852 -0.716 0.00 0.00 +0.068 NA ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.030 -2.308 2.028 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.966 -3.442 2.273 0.00 0.00 +0.038 A ATOM 47 N LIG 1 2.330 -3.279 2.275 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.817 -2.414 2.061 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 2.891 -4.490 2.552 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.976 -5.418 2.716 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.775 -4.777 2.550 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19