REMARK Name = BDB047019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 0.541 0.129 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.124 1.787 0.254 0.00 0.00 +0.046 A ATOM 3 C LIG 1 1.170 1.994 -0.227 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.874 0.951 -0.838 0.00 0.00 -0.043 A ATOM 5 C LIG 1 1.245 -0.293 -0.971 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.053 -0.498 -0.489 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.011 0.490 0.636 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.733 -0.745 0.587 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -3.433 -0.944 -0.758 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -3.603 2.238 -1.862 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.617 1.275 -1.399 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.588 -0.024 -0.939 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.867 -0.430 -0.629 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.619 0.621 -0.905 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -5.916 1.698 -1.380 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.064 0.782 -0.772 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.839 -0.291 -0.297 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -10.234 -0.190 -0.147 0.00 0.00 -0.017 A ATOM 19 C LIG 1 -10.846 1.026 -0.489 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -10.094 2.102 -0.963 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.711 1.979 -1.103 0.00 0.00 +0.013 A BRANCH 18 22 ATOM 22 C LIG 1 -11.027 -1.324 0.357 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -12.143 -1.799 -0.350 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -12.896 -2.875 0.128 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -12.545 -3.494 1.325 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.443 -3.039 2.043 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -10.690 -1.964 1.562 0.00 0.00 +0.008 A ENDBRANCH 18 22 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 28 ATOM 28 C LIG 1 3.278 1.166 -1.354 0.00 0.00 +0.094 C BRANCH 28 29 ATOM 29 C LIG 1 4.459 0.844 -0.390 0.00 0.00 +0.207 C ATOM 30 C LIG 1 4.371 1.731 0.865 0.00 0.00 +0.068 C BRANCH 29 31 ATOM 31 C LIG 1 4.375 -0.664 -0.063 0.00 0.00 +0.349 C ATOM 32 O LIG 1 4.401 -1.583 -0.873 0.00 0.00 -0.246 OA BRANCH 31 33 ATOM 33 O LIG 1 4.255 -0.951 1.249 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 4.235 -1.930 1.279 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 BRANCH 29 35 ATOM 35 O LIG 1 5.629 1.220 -1.162 0.00 0.00 -0.474 OA BRANCH 35 36 ATOM 36 C LIG 1 6.827 0.778 -0.678 0.00 0.00 +0.122 A ATOM 37 C LIG 1 7.582 1.593 0.155 0.00 0.00 +0.046 A ATOM 38 C LIG 1 8.834 1.162 0.604 0.00 0.00 +0.008 A ATOM 39 C LIG 1 9.371 -0.079 0.207 0.00 0.00 -0.042 A ATOM 40 C LIG 1 8.605 -0.859 -0.676 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.352 -0.428 -1.125 0.00 0.00 +0.046 A BRANCH 39 42 ATOM 42 C LIG 1 10.752 -0.522 0.722 0.00 0.00 -0.013 C ATOM 43 C LIG 1 10.738 -0.581 2.265 0.00 0.00 +0.015 C ATOM 44 C LIG 1 11.189 -1.917 0.219 0.00 0.00 +0.015 C ATOM 45 C LIG 1 11.825 0.488 0.262 0.00 0.00 +0.015 C ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13