REMARK Name = BDB002945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.429 0.078 0.928 0.00 0.00 +0.091 C ATOM 2 C LIG 1 1.046 0.602 1.116 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.279 -0.611 0.626 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.043 -0.854 1.364 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.085 -0.813 0.345 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -3.396 -1.127 0.670 0.00 0.00 +0.228 C ATOM 7 O LIG 1 -3.697 -1.364 1.843 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 -1.578 -0.219 -0.886 0.00 0.00 +0.166 C ATOM 9 C LIG 1 -0.097 -0.582 -0.870 0.00 0.00 +0.084 C ATOM 10 O LIG 1 1.181 -1.709 0.844 0.00 0.00 -0.385 OA ATOM 11 N LIG 1 2.501 -1.207 0.778 0.00 0.00 -0.088 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 6.029 1.198 0.660 0.00 0.00 +0.034 A ATOM 13 C LIG 1 4.875 0.404 0.668 0.00 0.00 +0.033 A ATOM 14 C LIG 1 3.617 0.962 0.937 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.510 2.327 1.212 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.656 3.122 1.206 0.00 0.00 +0.002 A ATOM 17 C LIG 1 5.907 2.562 0.931 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 8.504 1.121 0.280 0.00 0.00 +0.243 C ATOM 19 N LIG 1 7.253 0.549 0.382 0.00 0.00 -0.282 N ATOM 20 H LIG 1 7.177 -0.445 0.221 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 8.755 2.318 0.386 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 10.811 0.640 -0.347 0.00 0.00 +0.017 C ATOM 23 C LIG 1 9.616 0.138 0.011 0.00 0.00 +0.004 C ATOM 24 C LIG 1 9.410 -1.336 0.182 0.00 0.00 +0.048 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 8 25 ATOM 25 C LIG 1 -1.724 1.317 -0.884 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -1.622 2.017 0.120 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -1.885 1.896 -2.112 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -2.410 1.397 -2.820 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -2.100 2.887 -2.064 0.00 0.00 +0.145 HD ENDBRANCH 8 25 BRANCH 6 30 ATOM 30 C LIG 1 -4.427 -1.207 -0.483 0.00 0.00 +0.135 C BRANCH 30 31 ATOM 31 C LIG 1 -5.613 -2.123 -0.172 0.00 0.00 -0.031 A ATOM 32 C LIG 1 -6.560 -1.790 0.811 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.644 -2.631 1.072 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.798 -3.815 0.355 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.868 -4.162 -0.621 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.782 -3.323 -0.883 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -4.878 0.152 -1.016 0.00 0.00 -0.031 A ATOM 38 C LIG 1 -4.992 1.279 -0.187 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.406 2.506 -0.708 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.729 2.621 -2.059 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.645 1.507 -2.890 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.226 0.280 -2.373 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 6 30 TORSDOF 7