REMARK Name = BDB048555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.123 -0.499 -0.567 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -2.974 -1.568 -0.255 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -4.318 -1.326 0.039 0.00 0.00 +0.136 A ATOM 4 C LIG 1 -4.840 -0.038 0.057 0.00 0.00 +0.092 A ATOM 5 C LIG 1 -3.987 1.018 -0.248 0.00 0.00 +0.136 A ATOM 6 C LIG 1 -2.647 0.801 -0.581 0.00 0.00 +0.054 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.313 -0.003 -0.599 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -0.728 -0.787 -0.927 0.00 0.00 +0.007 C BRANCH 7 9 ATOM 9 C LIG 1 1.736 -0.304 -0.960 0.00 0.00 +0.256 C BRANCH 9 10 ATOM 10 O LIG 1 2.488 -0.327 0.251 0.00 0.00 -0.488 OA BRANCH 10 14 ATOM 11 C LIG 1 6.592 -1.109 0.232 0.00 0.00 -0.044 A ATOM 12 C LIG 1 5.913 -1.044 -0.991 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.539 -0.787 -1.033 0.00 0.00 +0.046 A ATOM 14 C LIG 1 3.826 -0.589 0.149 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.501 -0.650 1.370 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.873 -0.908 1.416 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 8.081 -1.359 0.274 0.00 0.00 +0.078 C BRANCH 17 18 ATOM 18 C LIG 1 8.883 -0.054 0.288 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 10.324 -0.390 0.668 0.00 0.00 +0.334 C ATOM 20 O LIG 1 10.693 -0.709 1.788 0.00 0.00 -0.248 OA BRANCH 19 21 ATOM 21 O LIG 1 11.168 -0.317 -0.394 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 10.641 -0.049 -1.183 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 BRANCH 18 23 ATOM 23 O LIG 1 8.900 0.517 -1.041 0.00 0.00 -0.365 OA BRANCH 23 25 ATOM 24 C LIG 1 7.382 2.417 -0.890 0.00 0.00 +0.034 C ATOM 25 C LIG 1 8.818 1.947 -1.038 0.00 0.00 +0.157 C ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 8 BRANCH 5 26 ATOM 26 O LIG 1 -4.471 2.330 -0.319 0.00 0.00 -0.422 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.854 2.873 0.894 0.00 0.00 +0.344 C ATOM 28 O LIG 1 -4.797 2.341 1.992 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 C LIG 1 -5.361 4.259 0.685 0.00 0.00 +0.059 A ATOM 30 C LIG 1 -5.479 4.840 -0.585 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -5.963 6.144 -0.718 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.332 6.873 0.412 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.220 6.301 1.679 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.736 4.999 1.816 0.00 0.00 +0.015 A ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 3 35 ATOM 35 O LIG 1 -5.151 -2.389 0.398 0.00 0.00 -0.422 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.638 -3.095 -0.685 0.00 0.00 +0.344 C ATOM 37 O LIG 1 -5.417 -2.880 -1.868 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.509 -4.207 -0.210 0.00 0.00 +0.059 A ATOM 39 C LIG 1 -6.758 -4.447 1.149 0.00 0.00 +0.015 A ATOM 40 C LIG 1 -7.584 -5.506 1.535 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -8.165 -6.329 0.570 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.923 -6.097 -0.782 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -7.098 -5.040 -1.173 0.00 0.00 +0.015 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 3 35 TORSDOF 16