REMARK Name = BDB055230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.166 -1.185 0.289 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.840 0.169 0.729 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.886 -0.360 1.593 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.919 -0.219 -0.225 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.033 0.119 -1.403 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.012 0.990 0.397 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.600 1.606 1.686 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.957 3.105 1.559 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.050 3.375 0.513 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.432 4.854 0.455 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.846 5.384 1.822 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.766 5.129 2.867 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.388 3.652 2.932 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.066 0.192 -0.440 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 3.724 0.273 -1.829 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 2.743 0.224 -1.901 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.239 -1.294 -0.028 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 4.310 -1.423 1.402 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 5.215 -1.178 1.671 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.488 -1.979 -0.619 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 4.360 -2.959 -2.687 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.542 -2.153 -2.147 0.00 0.00 -0.015 C ATOM 23 C LIG 1 6.854 -2.841 -2.539 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.377 -1.051 -0.520 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.829 -1.938 -0.749 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.234 0.005 -0.295 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.950 0.954 0.436 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.550 -0.070 -1.087 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.567 0.614 -0.297 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -4.390 1.578 -0.049 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.276 -0.060 0.650 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.331 -1.275 0.754 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.875 0.839 1.462 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.674 0.398 2.589 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -7.896 -0.405 2.129 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -5.828 -0.382 3.603 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.160 1.694 3.255 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.325 0.589 -2.454 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.448 0.315 -3.428 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -5.574 1.148 -3.472 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -6.616 0.881 -4.361 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.544 -0.220 -5.212 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.430 -1.057 -5.175 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.387 -0.793 -4.285 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.405 -2.612 0.235 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -0.596 -3.630 0.664 0.00 0.00 +0.061 A ATOM 47 N LIG 1 -1.751 -3.803 -0.069 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 -2.440 -4.718 0.572 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -1.774 -5.157 1.681 0.00 0.00 -0.351 N ATOM 50 H LIG 1 -2.107 -5.857 2.330 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -0.591 -4.473 1.752 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19