REMARK Name = BDB000354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.964 1.381 0.942 0.00 0.00 -0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.377 1.199 2.438 0.00 0.00 -0.014 C ATOM 3 C LIG 1 2.896 1.154 2.635 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.813 2.319 3.326 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.552 0.292 -0.001 0.00 0.00 +0.039 C BRANCH 5 6 ATOM 6 C LIG 1 2.892 0.626 -0.628 0.00 0.00 -0.043 A ATOM 7 C LIG 1 3.981 -0.248 -0.485 0.00 0.00 +0.053 A ATOM 8 C LIG 1 5.217 0.036 -1.080 0.00 0.00 +0.163 A ATOM 9 C LIG 1 5.371 1.211 -1.841 0.00 0.00 +0.162 A ATOM 10 C LIG 1 4.281 2.070 -2.005 0.00 0.00 +0.049 A ATOM 11 C LIG 1 3.051 1.775 -1.410 0.00 0.00 +0.007 A BRANCH 9 12 ATOM 12 O LIG 1 6.612 1.415 -2.392 0.00 0.00 -0.491 OA ATOM 13 C LIG 1 6.827 2.633 -3.090 0.00 0.00 +0.277 C ENDBRANCH 9 12 BRANCH 8 14 ATOM 14 O LIG 1 6.332 -0.757 -0.970 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 6.177 -2.042 -0.374 0.00 0.00 +0.264 C BRANCH 15 16 ATOM 16 C LIG 1 7.469 -2.818 -0.490 0.00 0.00 -0.008 A ATOM 17 C LIG 1 8.286 -2.708 -1.621 0.00 0.00 +0.026 A ATOM 18 C LIG 1 9.439 -3.474 -1.690 0.00 0.00 +0.111 A ATOM 19 N LIG 1 9.824 -4.341 -0.729 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 9.020 -4.441 0.350 0.00 0.00 +0.111 A ATOM 21 C LIG 1 7.848 -3.717 0.511 0.00 0.00 +0.026 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -0.577 1.498 0.738 0.00 0.00 +0.025 C BRANCH 22 23 ATOM 23 C LIG 1 -1.468 0.386 1.343 0.00 0.00 +0.080 C BRANCH 23 24 ATOM 24 N LIG 1 -1.158 -0.907 0.712 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 -1.522 -0.846 -0.247 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -1.718 -1.640 1.143 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.978 0.753 1.159 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 O LIG 1 -3.283 0.685 -0.239 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -4.107 1.194 -0.394 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -3.904 -0.197 1.948 0.00 0.00 +0.045 C BRANCH 30 31 ATOM 31 C LIG 1 -5.378 0.243 2.052 0.00 0.00 +0.074 C ATOM 32 C LIG 1 -5.548 1.597 2.739 0.00 0.00 +0.017 C BRANCH 31 35 ATOM 33 N LIG 1 -6.479 -0.986 0.262 0.00 0.00 -0.315 N ATOM 34 H LIG 1 -6.473 -1.763 0.910 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -6.032 0.246 0.678 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -6.064 1.252 -0.027 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 -7.114 -1.174 -1.027 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 -8.600 -0.825 -0.971 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 -8.886 -0.242 -3.437 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -9.340 -1.116 -2.277 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 18