REMARK Name = BDB011842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.225 1.162 -0.130 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.535 0.651 0.478 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.635 1.726 0.557 0.00 0.00 +0.031 C ATOM 4 N LIG 1 1.946 -0.574 -0.208 0.00 0.00 -0.261 N ATOM 5 C LIG 1 2.756 -0.381 -1.342 0.00 0.00 +0.251 C ATOM 6 O LIG 1 2.311 -0.056 -2.438 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.004 -1.687 -0.269 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.300 -1.767 0.318 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -0.936 -3.036 0.240 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -0.388 -4.153 -0.394 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.848 -4.056 -0.985 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -1.062 -0.693 0.964 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.528 -2.846 -0.915 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.804 0.677 0.873 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.361 1.507 1.607 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 4.229 -0.579 -1.153 0.00 0.00 +0.037 A ATOM 17 C LIG 1 5.092 -0.194 -2.188 0.00 0.00 +0.014 A ATOM 18 C LIG 1 6.476 -0.364 -2.062 0.00 0.00 +0.012 A ATOM 19 C LIG 1 7.010 -0.927 -0.898 0.00 0.00 +0.017 A ATOM 20 C LIG 1 6.145 -1.319 0.134 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.763 -1.149 0.009 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 8.478 -1.132 -0.711 0.00 0.00 +0.160 C ATOM 23 O LIG 1 8.896 -1.631 0.332 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 9.420 -0.719 -1.811 0.00 0.00 +0.091 C ENDBRANCH 19 22 ENDBRANCH 5 16 BRANCH 1 26 ATOM 25 C LIG 1 -0.798 3.168 -1.130 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.090 2.622 -0.217 0.00 0.00 -0.301 N ATOM 27 H LIG 1 0.121 3.110 0.671 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -1.367 2.506 -1.996 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -1.063 4.679 -0.930 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -2.386 4.818 -0.176 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -1.372 6.738 -2.228 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -1.037 5.326 -2.253 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -1.671 4.818 -2.876 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 12 34 ATOM 34 C LIG 1 -2.137 -1.038 1.925 0.00 0.00 +0.150 C BRANCH 34 35 ATOM 35 C LIG 1 -3.495 -1.547 1.425 0.00 0.00 -0.016 A ATOM 36 C LIG 1 -4.149 -1.101 0.226 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.354 -1.751 -0.139 0.00 0.00 +0.071 A ATOM 38 C LIG 1 -6.017 -1.395 -1.307 0.00 0.00 +0.028 A ATOM 39 C LIG 1 -5.546 -0.390 -2.148 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.389 0.284 -1.805 0.00 0.00 +0.001 A ATOM 41 N LIG 1 -5.919 -2.715 0.591 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 -5.327 -3.056 1.749 0.00 0.00 +0.115 A ATOM 43 C LIG 1 -3.710 -0.063 -0.634 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -4.145 -2.514 2.247 0.00 0.00 -0.021 A BRANCH 44 45 ATOM 45 C LIG 1 -3.603 -3.002 3.579 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -3.476 -2.042 4.742 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -4.515 -3.118 4.782 0.00 0.00 +0.009 C ENDBRANCH 44 45 ENDBRANCH 34 35 ENDBRANCH 12 34 TORSDOF 8