REMARK Name = BDB044193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.152 0.110 2.309 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.955 0.623 1.096 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.122 -0.078 0.855 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.219 -1.008 1.252 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.634 1.609 0.436 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.914 0.151 -0.354 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.390 -0.264 -0.128 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -4.453 -1.586 0.435 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -5.392 -1.719 0.675 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.229 0.716 0.733 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -6.600 0.302 0.576 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -6.903 0.615 -0.294 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -4.928 0.688 2.240 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -5.516 1.876 3.039 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -7.037 1.992 2.948 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -5.104 1.754 4.510 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.259 -0.643 -1.515 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.797 -0.327 -2.929 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.145 -1.251 -3.981 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -0.954 -0.596 -4.670 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.356 0.682 -5.407 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.554 1.395 -4.779 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -2.622 1.164 -3.275 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 2.060 -0.471 1.356 0.00 0.00 +0.234 C ATOM 25 N LIG 1 1.277 0.348 2.132 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.611 1.265 2.426 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.608 -1.471 0.798 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 3.545 -0.059 1.270 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.310 -1.169 0.713 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.983 -1.540 -0.172 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.863 -2.121 1.513 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.027 -2.016 2.718 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.191 -3.188 0.751 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 5.776 -4.372 1.349 0.00 0.00 +0.107 C ATOM 35 C LIG 1 4.804 -5.035 2.331 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.010 -5.329 0.169 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.128 -4.062 2.002 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.761 1.249 0.491 0.00 0.00 +0.067 C BRANCH 38 42 ATOM 39 C LIG 1 2.851 1.078 -3.739 0.00 0.00 +0.120 A ATOM 40 C LIG 1 4.087 0.636 -3.269 0.00 0.00 +0.046 A ATOM 41 C LIG 1 4.383 0.697 -1.903 0.00 0.00 +0.007 A ATOM 42 C LIG 1 3.445 1.192 -0.986 0.00 0.00 -0.045 A ATOM 43 C LIG 1 2.211 1.639 -1.466 0.00 0.00 +0.007 A ATOM 44 C LIG 1 1.921 1.584 -2.831 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 45 C LIG 1 3.312 0.480 -5.992 0.00 0.00 +0.277 C ATOM 46 O LIG 1 2.436 1.074 -5.043 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 38 42 ENDBRANCH 28 38 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 47 ATOM 47 C LIG 1 -0.684 0.760 3.595 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 -0.421 2.230 3.660 0.00 0.00 +0.061 A ATOM 49 N LIG 1 0.873 2.701 3.752 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 0.769 4.010 3.755 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.534 4.409 3.659 0.00 0.00 -0.351 N ATOM 52 H LIG 1 -0.860 5.365 3.627 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.308 3.283 3.603 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20