REMARK Name = BDB055000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.036 -1.848 1.121 0.00 0.00 -0.297 OA ATOM 2 C LIG 1 0.513 -0.793 0.804 0.00 0.00 +0.134 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.292 0.421 0.383 0.00 0.00 +0.074 C BRANCH 3 4 ATOM 4 C LIG 1 -1.145 0.938 1.539 0.00 0.00 +0.008 C BRANCH 4 5 ATOM 5 C LIG 1 -1.787 2.300 1.248 0.00 0.00 +0.005 C BRANCH 5 6 ATOM 6 C LIG 1 -2.810 2.310 0.105 0.00 0.00 +0.035 C BRANCH 6 7 ATOM 7 C LIG 1 -4.111 1.629 0.453 0.00 0.00 -0.044 A ATOM 8 C LIG 1 -4.354 0.304 0.065 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -5.555 -0.317 0.399 0.00 0.00 +0.159 A ATOM 10 C LIG 1 -6.536 0.384 1.101 0.00 0.00 +0.165 A ATOM 11 C LIG 1 -6.297 1.691 1.516 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.090 2.312 1.191 0.00 0.00 +0.007 A BRANCH 9 13 ATOM 13 O LIG 1 -5.713 -1.615 0.009 0.00 0.00 -0.503 OA ATOM 14 H LIG 1 -6.537 -1.977 0.402 0.00 0.00 +0.292 HD ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 -7.726 -0.187 1.456 0.00 0.00 -0.457 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.609 -0.322 0.329 0.00 0.00 +0.339 C ATOM 17 C LIG 1 -9.205 -1.739 0.398 0.00 0.00 +0.214 C ATOM 18 C LIG 1 -10.226 -1.914 -0.722 0.00 0.00 +0.180 C ATOM 19 C LIG 1 -11.276 -0.800 -0.696 0.00 0.00 +0.177 C ATOM 20 C LIG 1 -10.582 0.575 -0.663 0.00 0.00 +0.179 C ATOM 21 O LIG 1 -9.652 0.660 0.421 0.00 0.00 -0.331 OA BRANCH 17 22 ATOM 22 O LIG 1 -8.178 -2.740 0.265 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 -8.667 -3.584 0.153 0.00 0.00 +0.210 HD ENDBRANCH 17 22 BRANCH 18 24 ATOM 24 O LIG 1 -10.861 -3.195 -0.586 0.00 0.00 -0.386 OA ATOM 25 H LIG 1 -11.595 -3.180 -1.234 0.00 0.00 +0.210 HD ENDBRANCH 18 24 BRANCH 19 26 ATOM 26 O LIG 1 -12.107 -0.969 -1.851 0.00 0.00 -0.386 OA ATOM 27 H LIG 1 -12.590 -0.120 -1.972 0.00 0.00 +0.210 HD ENDBRANCH 19 26 BRANCH 20 28 ATOM 28 C LIG 1 -11.603 1.710 -0.498 0.00 0.00 +0.190 C BRANCH 28 29 ATOM 29 O LIG 1 -12.596 1.655 -1.521 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 -13.134 2.464 -1.429 0.00 0.00 +0.210 HD ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 BRANCH 2 31 ATOM 31 C LIG 1 2.020 -0.666 0.800 0.00 0.00 +0.079 C BRANCH 31 32 ATOM 32 C LIG 1 2.552 -0.766 -0.624 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 C LIG 1 4.050 -0.599 -0.680 0.00 0.00 -0.043 A ATOM 34 C LIG 1 4.887 -1.723 -0.739 0.00 0.00 +0.052 A ATOM 35 C LIG 1 6.268 -1.565 -0.808 0.00 0.00 +0.159 A ATOM 36 C LIG 1 6.830 -0.291 -0.790 0.00 0.00 +0.165 A ATOM 37 C LIG 1 6.010 0.835 -0.742 0.00 0.00 +0.050 A ATOM 38 C LIG 1 4.624 0.681 -0.679 0.00 0.00 +0.007 A BRANCH 35 39 ATOM 39 O LIG 1 7.026 -2.697 -0.891 0.00 0.00 -0.503 OA ATOM 40 H LIG 1 7.971 -2.455 -0.995 0.00 0.00 +0.292 HD ENDBRANCH 35 39 BRANCH 36 41 ATOM 41 O LIG 1 8.182 -0.146 -0.910 0.00 0.00 -0.457 OA BRANCH 41 42 ATOM 42 C LIG 1 8.804 0.245 0.324 0.00 0.00 +0.339 C ATOM 43 C LIG 1 9.415 -0.992 1.015 0.00 0.00 +0.214 C ATOM 44 C LIG 1 10.447 -1.651 0.086 0.00 0.00 +0.180 C ATOM 45 C LIG 1 11.069 -0.656 -0.915 0.00 0.00 +0.177 C ATOM 46 C LIG 1 11.105 0.749 -0.300 0.00 0.00 +0.179 C ATOM 47 O LIG 1 9.796 1.251 0.048 0.00 0.00 -0.331 OA BRANCH 45 48 ATOM 48 O LIG 1 12.361 -1.148 -1.281 0.00 0.00 -0.386 OA ATOM 49 H LIG 1 12.629 -0.717 -2.112 0.00 0.00 +0.210 HD ENDBRANCH 45 48 BRANCH 44 50 ATOM 50 O LIG 1 9.815 -2.701 -0.674 0.00 0.00 -0.386 OA ATOM 51 H LIG 1 10.548 -3.163 -1.130 0.00 0.00 +0.210 HD ENDBRANCH 44 50 BRANCH 43 52 ATOM 52 O LIG 1 10.054 -0.627 2.249 0.00 0.00 -0.383 OA ATOM 53 H LIG 1 9.370 -0.275 2.845 0.00 0.00 +0.210 HD ENDBRANCH 43 52 BRANCH 46 54 ATOM 54 C LIG 1 11.719 1.778 -1.257 0.00 0.00 +0.190 C BRANCH 54 55 ATOM 55 O LIG 1 11.759 3.062 -0.635 0.00 0.00 -0.392 OA ATOM 56 H LIG 1 10.890 3.170 -0.200 0.00 0.00 +0.210 HD ENDBRANCH 54 55 ENDBRANCH 46 54 ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 24