REMARK Name = BDB044945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.024 -3.483 -0.403 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -2.430 -2.355 -0.997 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.958 -1.076 -0.731 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -4.049 -0.905 0.129 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.635 -2.038 0.705 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.128 -3.314 0.440 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.443 -4.691 -0.686 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.157 -5.872 -0.320 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -1.027 -7.235 -0.190 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -2.393 -7.085 -0.848 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -1.241 -2.468 -1.923 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -0.069 -1.852 -1.331 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.189 -2.178 -0.411 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 0.467 -0.682 -1.826 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.043 -0.114 -2.827 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 1.591 -0.081 -1.052 0.00 0.00 +0.037 A ATOM 17 C LIG 1 1.829 1.288 -1.190 0.00 0.00 +0.015 A ATOM 18 C LIG 1 2.869 1.901 -0.476 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.718 1.179 0.382 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.452 -0.195 0.505 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.415 -0.826 -0.206 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 4.731 1.828 1.089 0.00 0.00 -0.330 N ATOM 23 C LIG 1 5.404 1.185 2.226 0.00 0.00 +0.105 C ATOM 24 C LIG 1 6.665 0.446 1.767 0.00 0.00 +0.025 C ATOM 25 C LIG 1 7.629 1.343 0.956 0.00 0.00 -0.032 C ATOM 26 C LIG 1 8.714 0.463 0.307 0.00 0.00 +0.011 C ATOM 27 C LIG 1 8.332 2.356 1.880 0.00 0.00 +0.011 C ATOM 28 C LIG 1 6.840 2.075 -0.156 0.00 0.00 +0.025 C ATOM 29 C LIG 1 5.584 2.784 0.365 0.00 0.00 +0.105 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 30 ATOM 30 C LIG 1 -4.575 0.477 0.440 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -5.867 0.834 -0.310 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -5.698 0.952 -1.812 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -6.465 0.419 -2.607 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.686 1.738 -2.236 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -4.184 2.200 -1.536 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -6.597 2.068 0.255 0.00 0.00 +0.050 C BRANCH 36 37 ATOM 37 C LIG 1 -5.780 3.339 0.333 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -5.788 4.261 -0.724 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -5.003 5.415 -0.665 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.209 5.665 0.453 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.206 4.764 1.518 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.991 3.611 1.461 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13