REMARK Name = BDB044406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.296 -0.512 -0.541 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.455 -0.169 0.669 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.051 0.356 1.376 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.833 -0.261 0.732 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.496 -0.700 -0.205 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.428 0.234 2.067 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.842 0.757 1.924 0.00 0.00 -0.016 C ATOM 8 C LIG 1 -4.909 0.064 1.488 0.00 0.00 -0.008 C BRANCH 8 9 ATOM 9 C LIG 1 -6.250 0.687 1.188 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 N LIG 1 -6.354 0.692 -0.258 0.00 0.00 -0.275 N ATOM 11 H LIG 1 -5.707 0.153 -0.819 0.00 0.00 +0.153 HD ATOM 12 C LIG 1 -7.197 1.518 -0.932 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -7.977 2.300 -0.410 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.019 1.331 -2.259 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.780 2.099 -3.226 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -7.304 1.584 -4.594 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -7.454 3.594 -3.125 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.283 1.831 -3.098 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -7.431 -0.066 1.836 0.00 0.00 +0.061 C BRANCH 19 20 ATOM 20 C LIG 1 -7.532 0.119 3.333 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -7.816 1.379 3.879 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.911 1.548 5.261 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.732 0.458 6.111 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.465 -0.802 5.579 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.369 -0.971 4.197 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 7 BRANCH 6 26 ATOM 26 C LIG 1 -2.164 -0.736 3.234 0.00 0.00 +0.052 C BRANCH 26 27 ATOM 27 C LIG 1 -2.805 -2.102 3.155 0.00 0.00 -0.046 A ATOM 28 C LIG 1 -3.934 -2.401 3.929 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -4.519 -3.668 3.871 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.983 -4.648 3.038 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.859 -4.364 2.269 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.270 -3.100 2.330 0.00 0.00 +0.003 A ENDBRANCH 26 27 ENDBRANCH 6 26 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.194 0.663 -1.549 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 0.115 0.282 -3.044 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -1.182 -0.455 -3.386 0.00 0.00 +0.007 C ATOM 36 C LIG 1 1.322 -0.510 -3.539 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 37 ATOM 37 C LIG 1 1.768 -0.816 -0.168 0.00 0.00 +0.213 C BRANCH 37 38 ATOM 38 C LIG 1 1.915 -2.208 0.491 0.00 0.00 +0.349 C ATOM 39 F LIG 1 1.094 -2.334 1.568 0.00 0.00 -0.192 F ATOM 40 F LIG 1 1.500 -3.147 -0.418 0.00 0.00 -0.192 F BRANCH 38 43 ATOM 41 N LIG 1 4.214 -2.730 -0.232 0.00 0.00 -0.299 N ATOM 42 H LIG 1 3.782 -2.730 -1.146 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 3.392 -2.444 0.857 0.00 0.00 +0.286 C ATOM 44 O LIG 1 3.849 -2.302 1.990 0.00 0.00 -0.269 OA BRANCH 41 45 ATOM 45 C LIG 1 5.641 -2.433 -0.138 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 C LIG 1 5.827 -0.892 -0.163 0.00 0.00 +0.234 C ATOM 47 N LIG 1 7.105 -0.459 0.101 0.00 0.00 -0.302 N ATOM 48 H LIG 1 7.863 -1.131 0.028 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 4.889 -0.119 -0.373 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.502 0.938 -0.103 0.00 0.00 +0.163 C BRANCH 50 51 ATOM 51 C LIG 1 8.476 0.933 -1.296 0.00 0.00 +0.231 C ATOM 52 O LIG 1 9.127 -0.060 -1.619 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 8.607 2.103 -1.984 0.00 0.00 -0.328 N ATOM 54 H LIG 1 8.295 2.987 -1.598 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 9.314 2.136 -2.707 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 8.173 1.495 1.159 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C LIG 1 8.397 2.988 1.114 0.00 0.00 -0.045 A ATOM 58 C LIG 1 9.688 3.507 0.944 0.00 0.00 +0.004 A ATOM 59 C LIG 1 9.890 4.886 0.866 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.806 5.757 0.961 0.00 0.00 +0.000 A ATOM 61 C LIG 1 7.520 5.251 1.139 0.00 0.00 +0.000 A ATOM 62 C LIG 1 7.315 3.873 1.216 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 63 ATOM 63 C LIG 1 6.456 -3.166 -1.217 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 64 C LIG 1 5.130 -2.445 -3.310 0.00 0.00 +0.007 C ATOM 65 C LIG 1 6.497 -2.553 -2.636 0.00 0.00 -0.015 C ATOM 66 C LIG 1 7.435 -3.385 -3.518 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 45 63 ENDBRANCH 41 45 ENDBRANCH 38 43 ENDBRANCH 37 38 BRANCH 37 67 ATOM 67 O LIG 1 2.274 0.269 0.641 0.00 0.00 -0.383 OA ATOM 68 H LIG 1 3.247 0.305 0.490 0.00 0.00 +0.210 HD ENDBRANCH 37 67 ENDBRANCH 1 37 TORSDOF 25