REMARK Name = BDB051049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.455 -2.008 1.484 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.898 -3.369 1.110 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.322 -4.064 1.586 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.749 -3.523 0.112 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.050 -1.886 1.125 0.00 0.00 +0.027 C BRANCH 5 6 ATOM 6 C LIG 1 1.938 -0.735 1.727 0.00 0.00 -0.033 C ATOM 7 C LIG 1 1.610 -0.511 3.217 0.00 0.00 +0.011 C ATOM 8 C LIG 1 1.748 0.585 0.962 0.00 0.00 +0.011 C BRANCH 6 9 ATOM 9 C LIG 1 3.425 -1.227 1.585 0.00 0.00 +0.011 C BRANCH 9 10 ATOM 10 C LIG 1 4.566 -0.257 1.953 0.00 0.00 +0.035 C BRANCH 10 11 ATOM 11 C LIG 1 5.025 0.680 0.856 0.00 0.00 -0.047 A ATOM 12 C LIG 1 5.418 0.191 -0.399 0.00 0.00 +0.009 A ATOM 13 C LIG 1 5.862 1.059 -1.410 0.00 0.00 -0.022 A ATOM 14 C LIG 1 5.947 2.430 -1.145 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.579 2.926 0.105 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.126 2.057 1.100 0.00 0.00 +0.003 A BRANCH 13 17 ATOM 17 C LIG 1 6.296 0.509 -2.742 0.00 0.00 +0.191 C BRANCH 17 18 ATOM 18 O LIG 1 7.640 0.053 -2.678 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 8.024 0.382 -1.847 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 -1.455 -0.987 0.862 0.00 0.00 +0.132 C BRANCH 20 21 ATOM 21 O LIG 1 -1.474 0.234 1.597 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 -1.648 0.013 2.527 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -1.235 -0.688 -0.631 0.00 0.00 +0.045 C BRANCH 23 24 ATOM 24 C LIG 1 -2.243 0.314 -1.231 0.00 0.00 +0.074 C ATOM 25 C LIG 1 -1.670 0.931 -2.515 0.00 0.00 +0.017 C BRANCH 24 28 ATOM 26 N LIG 1 -4.420 -0.464 -0.464 0.00 0.00 -0.315 N ATOM 27 H LIG 1 -4.201 0.081 0.364 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -3.567 -0.380 -1.545 0.00 0.00 +0.216 C ATOM 29 O LIG 1 -3.831 -0.850 -2.648 0.00 0.00 -0.276 OA BRANCH 26 30 ATOM 30 C LIG 1 -5.747 -1.037 -0.584 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -6.789 0.002 -1.002 0.00 0.00 +0.018 C BRANCH 31 33 ATOM 32 C LIG 1 -8.183 1.982 -0.288 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -7.154 0.949 0.146 0.00 0.00 -0.002 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 16