REMARK Name = BDB053981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.901 -1.376 0.916 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.280 -1.562 1.058 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -3.190 -0.528 0.784 0.00 0.00 -0.023 A ATOM 4 C LIG 1 -4.666 -0.783 0.969 0.00 0.00 +0.144 C ATOM 5 N LIG 1 -5.557 0.307 0.574 0.00 0.00 -0.280 N ATOM 6 C LIG 1 -5.027 1.316 -0.368 0.00 0.00 +0.189 C ATOM 7 C LIG 1 -3.658 1.836 0.084 0.00 0.00 +0.069 C ATOM 8 C LIG 1 -6.896 0.125 0.885 0.00 0.00 +0.241 C ATOM 9 O LIG 1 -7.287 -0.758 1.646 0.00 0.00 -0.271 OA ATOM 10 C LIG 1 -2.699 0.711 0.356 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -1.318 0.905 0.230 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.425 -0.135 0.503 0.00 0.00 +0.046 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -4.957 0.838 -1.827 0.00 0.00 +0.326 C ATOM 14 O LIG 1 -4.483 1.470 -2.760 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.536 -0.358 -2.056 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -5.391 -0.525 -3.011 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 17 ATOM 17 C LIG 1 -7.881 1.045 0.263 0.00 0.00 +0.071 C ATOM 18 C LIG 1 -8.991 1.357 0.945 0.00 0.00 +0.051 C BRANCH 18 19 ATOM 19 C LIG 1 -10.004 2.209 0.423 0.00 0.00 +0.128 A ATOM 20 O LIG 1 -11.101 2.564 1.180 0.00 0.00 -0.464 OA ATOM 21 C LIG 1 -11.896 3.373 0.442 0.00 0.00 +0.195 A ATOM 22 C LIG 1 -11.353 3.570 -0.801 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -10.147 2.829 -0.815 0.00 0.00 +0.049 A ENDBRANCH 18 19 ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 O LIG 1 -0.149 -2.475 1.224 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 1.267 -2.408 1.035 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 1.955 -1.847 2.277 0.00 0.00 +0.100 C BRANCH 26 29 ATOM 27 C LIG 1 4.421 -3.666 3.672 0.00 0.00 +0.088 C ATOM 28 C LIG 1 4.408 -2.556 2.705 0.00 0.00 +0.126 A ATOM 29 C LIG 1 3.428 -1.793 2.117 0.00 0.00 +0.086 A ATOM 30 N LIG 1 4.012 -0.877 1.272 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 5.319 -1.089 1.358 0.00 0.00 +0.220 A ATOM 32 O LIG 1 5.611 -2.122 2.234 0.00 0.00 -0.441 OA BRANCH 31 33 ATOM 33 C LIG 1 6.310 -0.359 0.642 0.00 0.00 +0.063 C ATOM 34 C LIG 1 7.622 -0.617 0.773 0.00 0.00 -0.022 C BRANCH 34 35 ATOM 35 C LIG 1 8.759 0.083 0.078 0.00 0.00 +0.027 C BRANCH 35 36 ATOM 36 C LIG 1 8.440 0.967 -1.137 0.00 0.00 +0.007 C BRANCH 36 37 ATOM 37 C LIG 1 7.906 0.224 -2.379 0.00 0.00 -0.017 C ATOM 38 C LIG 1 7.538 1.238 -3.466 0.00 0.00 +0.007 C ATOM 39 C LIG 1 8.914 -0.784 -2.935 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 33 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12