REMARK Name = BDB043125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.382 0.056 -0.632 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.398 1.482 -0.273 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.583 1.740 0.302 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -4.532 2.133 0.237 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -4.399 3.413 0.828 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.513 4.123 1.306 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -6.789 3.590 1.155 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -6.949 2.358 0.529 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -5.835 1.645 0.066 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -3.049 4.013 0.988 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -2.150 3.331 1.478 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.763 5.402 0.538 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -1.700 6.091 1.137 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -1.383 7.386 0.724 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.119 7.995 -0.293 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.170 7.308 -0.903 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -3.492 6.011 -0.492 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.183 -0.219 -1.586 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 1.781 -0.015 0.167 0.00 0.00 +0.121 A ATOM 20 C LIG 1 1.074 1.151 -0.136 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -0.197 1.089 -0.712 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.795 -0.145 -0.985 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -0.071 -1.313 -0.703 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.206 -1.249 -0.130 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 3.010 0.199 0.721 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.768 -0.920 1.192 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 4.632 -1.526 0.085 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 4.839 1.200 -1.893 0.00 0.00 +0.088 C ATOM 29 C LIG 1 5.829 0.450 -1.101 0.00 0.00 +0.126 A ATOM 30 C LIG 1 5.784 -0.657 -0.281 0.00 0.00 +0.086 A ATOM 31 N LIG 1 7.044 -0.911 0.217 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 7.797 0.043 -0.300 0.00 0.00 +0.228 A ATOM 33 O LIG 1 7.116 0.907 -1.119 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 9.226 0.293 -0.121 0.00 0.00 +0.037 A ATOM 35 C LIG 1 9.882 1.353 -0.765 0.00 0.00 +0.013 A ATOM 36 C LIG 1 11.250 1.569 -0.576 0.00 0.00 +0.001 A ATOM 37 C LIG 1 11.979 0.727 0.263 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.344 -0.331 0.910 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.976 -0.546 0.719 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 -3.378 -0.843 0.626 0.00 0.00 +0.127 C BRANCH 40 41 ATOM 41 N LIG 1 -3.483 -2.261 0.307 0.00 0.00 -0.310 N ATOM 42 H LIG 1 -2.657 -2.715 -0.062 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -4.501 -3.053 0.801 0.00 0.00 +0.244 C ATOM 44 O LIG 1 -5.437 -2.638 1.476 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.386 -4.506 0.504 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -3.869 -4.968 -0.713 0.00 0.00 +0.013 A ATOM 47 C LIG 1 -3.767 -6.341 -0.950 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -4.173 -7.265 0.026 0.00 0.00 -0.022 A ATOM 49 C LIG 1 -4.717 -6.794 1.230 0.00 0.00 +0.006 A ATOM 50 C LIG 1 -4.827 -5.422 1.466 0.00 0.00 +0.013 A BRANCH 48 51 ATOM 51 C LIG 1 -4.082 -8.744 -0.242 0.00 0.00 +0.191 C BRANCH 51 52 ATOM 52 O LIG 1 -5.272 -9.219 -0.852 0.00 0.00 -0.390 OA ATOM 53 H LIG 1 -5.942 -8.514 -0.798 0.00 0.00 +0.210 HD ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 16