REMARK Name = BDB043780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.167 -1.238 -1.397 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.942 -0.045 -0.885 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.343 -0.688 -1.575 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.579 -0.065 -0.701 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.004 0.775 -0.005 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.813 0.994 -0.330 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 3.070 0.752 1.178 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 4.056 -0.373 1.570 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.599 -1.769 1.119 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.526 -2.875 1.621 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.710 -2.822 3.132 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.196 -1.450 3.579 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.261 -0.344 3.098 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.096 1.145 -1.178 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 3.744 1.460 -2.533 0.00 0.00 -0.379 OA ATOM 16 H LIG 1 4.559 1.397 -3.059 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.023 2.221 -0.612 0.00 0.00 +0.338 C ATOM 18 O LIG 1 6.206 2.027 -0.357 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 4.378 3.412 -0.475 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 4.180 5.470 0.710 0.00 0.00 +0.052 C ATOM 21 C LIG 1 5.154 4.510 0.036 0.00 0.00 +0.170 C ATOM 22 C LIG 1 5.882 5.194 -1.115 0.00 0.00 +0.052 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.603 -1.054 -1.147 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.986 -0.168 -1.484 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.173 -1.552 0.001 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -1.626 -2.401 0.702 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.522 -0.950 0.391 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -4.593 -1.083 -0.704 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -5.199 -2.477 -0.757 0.00 0.00 -0.039 A ATOM 30 C LIG 1 -6.282 -2.878 0.077 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -6.776 -4.203 -0.041 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.846 -4.631 0.763 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -8.439 -3.774 1.688 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.966 -2.476 1.822 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.194 -5.090 -0.959 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.129 -4.691 -1.760 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.903 -2.035 1.029 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.634 -3.396 -1.659 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.321 0.484 0.918 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 -3.077 1.556 -0.137 0.00 0.00 +0.216 C ATOM 41 N LIG 1 -2.955 2.860 0.311 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -2.883 3.271 1.716 0.00 0.00 +0.136 C ATOM 43 C LIG 1 -2.056 4.552 1.876 0.00 0.00 +0.179 C ATOM 44 O LIG 1 -2.571 5.657 1.122 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -3.193 5.280 -0.115 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -2.729 3.928 -0.664 0.00 0.00 +0.136 C ATOM 47 O LIG 1 -3.006 1.274 -1.335 0.00 0.00 -0.276 OA ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.105 -1.276 -2.906 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 1.232 -2.191 -3.258 0.00 0.00 +0.061 A ATOM 50 N LIG 1 2.517 -1.929 -2.830 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 3.247 -2.922 -3.286 0.00 0.00 +0.196 A ATOM 52 N LIG 1 2.493 -3.816 -3.992 0.00 0.00 -0.351 N ATOM 53 H LIG 1 2.831 -4.660 -4.433 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 1.203 -3.364 -3.982 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17