REMARK Name = BDB055964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.552 0.494 -2.586 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.681 1.926 -2.285 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.518 2.497 -3.109 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.026 2.228 -1.604 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.585 0.180 -3.609 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.298 -1.091 -4.221 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.517 -0.983 -4.745 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.043 0.091 -3.120 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -2.700 1.423 -2.720 0.00 0.00 +0.077 C BRANCH 9 10 ATOM 10 C LIG 1 -2.434 1.768 -1.260 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.024 0.954 -0.331 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -3.413 0.056 -0.619 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.708 2.712 -0.957 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.784 1.101 1.091 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 -3.798 0.317 1.952 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -5.229 0.801 1.650 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -3.492 0.589 3.435 0.00 0.00 +0.015 C BRANCH 15 18 ATOM 18 C LIG 1 -3.683 -1.203 1.699 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -3.925 -1.527 0.331 0.00 0.00 -0.394 OA ATOM 20 H LIG 1 -3.894 -2.501 0.275 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 -4.917 2.704 -2.715 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -4.215 1.385 -3.011 0.00 0.00 +0.009 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 0.464 -0.418 -1.316 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 1.610 -0.497 -0.401 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 2.672 -1.490 -0.655 0.00 0.00 +0.033 C ATOM 26 C LIG 1 2.972 -1.770 -2.140 0.00 0.00 +0.029 C ATOM 27 C LIG 1 2.193 -2.809 -0.003 0.00 0.00 +0.029 C ATOM 28 C LIG 1 4.026 -1.077 0.011 0.00 0.00 +0.135 C ATOM 29 N LIG 1 3.836 -0.465 1.319 0.00 0.00 -0.267 N ATOM 30 C LIG 1 2.949 0.625 1.378 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.931 1.462 2.281 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 2.068 0.795 0.126 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 4.806 -0.664 2.349 0.00 0.00 +0.055 A ATOM 34 C LIG 1 4.457 -0.775 3.712 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 2.814 -0.900 4.255 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 5.452 -0.933 4.687 0.00 0.00 +0.022 A ATOM 37 C LIG 1 6.797 -1.006 4.321 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.153 -0.933 2.976 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.167 -0.769 2.000 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14