REMARK Name = BDB051065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.272 0.265 2.969 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.103 -0.959 2.352 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.742 -1.030 1.782 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.335 0.633 3.462 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.000 1.113 3.026 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 -2.214 0.640 0.920 0.00 0.00 +0.245 C ATOM 7 N LIG 1 -1.441 1.478 1.689 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -1.102 2.347 1.297 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.576 -0.470 1.297 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 -4.254 1.466 -2.145 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.881 1.008 -0.877 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.559 1.135 -0.431 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -1.579 1.685 -1.260 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -1.928 2.118 -2.535 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -3.252 2.005 -2.972 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 -5.563 1.346 -2.657 0.00 0.00 -0.327 N ATOM 17 H LIG 1 -5.682 1.784 -3.560 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 -6.886 1.274 -0.684 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 -7.873 1.191 -0.445 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 -6.725 1.228 -1.957 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 -7.781 1.056 -2.790 0.00 0.00 -0.370 N ATOM 22 H LIG 1 -7.572 0.434 -3.564 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 -8.630 0.757 -2.326 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 1.260 -1.737 1.908 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 1.660 -1.223 0.500 0.00 0.00 +0.234 C ATOM 26 N LIG 1 2.857 -1.716 0.033 0.00 0.00 -0.310 N ATOM 27 H LIG 1 3.454 -2.238 0.674 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.948 -0.468 -0.162 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 3.454 -1.262 -1.200 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 C LIG 1 4.514 -0.225 -0.934 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.867 -0.585 -0.869 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.843 0.377 -0.601 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.475 1.704 -0.388 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.132 2.071 -0.439 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.155 1.111 -0.708 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 0.880 -3.216 1.853 0.00 0.00 +0.152 C BRANCH 36 37 ATOM 37 C LIG 1 2.093 -4.104 1.948 0.00 0.00 +0.307 C ATOM 38 O LIG 1 3.251 -3.725 1.847 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 1.775 -5.405 2.126 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 0.815 -5.581 2.183 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 2 24 TORSDOF 13