REMARK Name = BDB013644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.430 1.424 -0.185 0.00 0.00 +0.215 A ATOM 2 N LIG 1 1.445 0.732 0.369 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.512 -0.592 0.102 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.584 -1.244 -0.710 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.462 -0.513 -1.287 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -0.534 0.855 -1.000 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.537 -1.150 -2.162 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -1.008 -2.232 -3.111 0.00 0.00 +0.033 C BRANCH 7 9 ATOM 9 N LIG 1 -2.704 -1.566 -1.341 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -3.734 -0.611 -1.215 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -3.804 0.362 -1.975 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.763 -0.768 -0.068 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.979 -0.037 -0.342 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.964 1.269 0.239 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -5.919 1.169 1.774 0.00 0.00 +0.109 C ATOM 16 N LIG 1 -5.106 0.050 2.293 0.00 0.00 -0.311 NA ATOM 17 H LIG 1 -5.739 -0.741 2.423 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 -4.115 -0.343 1.274 0.00 0.00 +0.122 C ENDBRANCH 10 12 BRANCH 9 19 ATOM 19 C LIG 1 -2.537 -2.684 -0.433 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -2.286 -4.097 -0.910 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -3.587 -3.760 -0.269 0.00 0.00 +0.024 C ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 O LIG 1 0.299 2.775 0.065 0.00 0.00 -0.474 OA BRANCH 22 23 ATOM 23 C LIG 1 1.374 3.311 0.846 0.00 0.00 +0.258 C BRANCH 23 24 ATOM 24 C LIG 1 1.129 4.806 1.068 0.00 0.00 +0.200 C BRANCH 24 26 ATOM 25 C LIG 1 0.779 5.481 -1.195 0.00 0.00 +0.194 C ATOM 26 O LIG 1 1.567 5.626 -0.021 0.00 0.00 -0.380 OA ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 3 27 ATOM 27 C LIG 1 2.661 -1.350 0.718 0.00 0.00 +0.057 C BRANCH 27 28 ATOM 28 C LIG 1 3.783 -1.596 -0.293 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 4.963 -2.341 0.329 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 N LIG 1 5.680 -1.543 1.294 0.00 0.00 -0.281 N ATOM 31 H LIG 1 5.404 -1.526 2.265 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 6.626 -0.630 0.936 0.00 0.00 +0.400 C ATOM 33 O LIG 1 7.032 -0.438 -0.199 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.038 0.032 2.044 0.00 0.00 -0.454 OA ATOM 35 C LIG 1 8.020 1.035 1.783 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 13