REMARK Name = BDB056812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.474 0.016 0.189 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.059 -1.270 -0.548 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.010 -0.965 -1.728 0.00 0.00 +0.116 C ATOM 4 N LIG 1 2.415 -1.087 -1.354 0.00 0.00 -0.285 N ATOM 5 C LIG 1 3.165 0.059 -1.177 0.00 0.00 +0.302 C ATOM 6 N LIG 1 4.500 -0.151 -0.985 0.00 0.00 -0.298 N ATOM 7 H LIG 1 4.889 -0.943 -1.481 0.00 0.00 +0.150 HD ATOM 8 O LIG 1 2.658 1.179 -1.156 0.00 0.00 -0.253 OA ATOM 9 C LIG 1 2.847 -2.406 -0.892 0.00 0.00 +0.109 C ATOM 10 C LIG 1 1.680 -3.226 -0.337 0.00 0.00 +0.019 C ATOM 11 C LIG 1 0.704 -2.314 0.408 0.00 0.00 +0.010 C BRANCH 6 12 ATOM 12 C LIG 1 5.416 0.968 -0.874 0.00 0.00 +0.121 C BRANCH 12 13 ATOM 13 C LIG 1 6.852 0.478 -0.638 0.00 0.00 +0.099 C BRANCH 13 14 ATOM 14 N LIG 1 7.282 -0.572 -1.584 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 8.159 -0.965 -1.241 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 7.510 -0.037 -2.922 0.00 0.00 +0.101 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 -2.187 0.821 -1.662 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -1.121 1.073 -0.751 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -0.627 2.406 -0.691 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.127 3.438 -1.488 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -2.153 3.178 -2.377 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -2.669 1.892 -2.455 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -3.671 1.680 -3.325 0.00 0.00 -0.205 F BRANCH 17 26 ATOM 24 C LIG 1 -4.567 -2.101 -1.215 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -3.911 -0.875 -1.024 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -2.853 -0.476 -1.856 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -2.504 -1.307 -2.933 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -3.148 -2.528 -3.132 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.168 -2.929 -2.270 0.00 0.00 +0.003 A BRANCH 24 31 ATOM 30 C LIG 1 -5.126 -3.125 1.005 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -5.672 -2.526 -0.282 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 0.664 0.590 0.860 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 1.318 0.847 0.175 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -1.438 -0.391 1.342 0.00 0.00 +0.041 C BRANCH 34 35 ATOM 35 C LIG 1 -2.140 0.742 2.109 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 -1.205 1.595 2.961 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 -1.962 2.545 3.750 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -2.656 3.123 3.298 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -1.491 3.052 4.922 0.00 0.00 +0.400 C ATOM 40 O LIG 1 -0.513 2.653 5.536 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.280 4.090 5.298 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 -1.877 4.707 6.520 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 13