REMARK Name = BDB043775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.211 -1.270 -1.237 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -0.789 -1.332 -0.295 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.536 -1.020 0.643 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.015 -1.253 -2.446 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.227 -1.271 -0.599 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.605 0.079 -1.284 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -2.316 0.073 -2.687 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -1.456 -0.386 -2.812 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -4.089 0.482 -1.174 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -4.682 0.525 0.247 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 -3.769 1.240 1.244 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -3.394 2.516 0.913 0.00 0.00 -0.314 N ATOM 13 H LIG 1 -3.529 2.841 -0.036 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.406 0.676 2.274 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.387 3.241 1.674 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 -2.735 4.730 1.806 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 N LIG 1 -3.088 5.343 0.519 0.00 0.00 -0.329 NA ATOM 18 H LIG 1 -3.228 6.343 0.663 0.00 0.00 +0.118 HD ATOM 19 H LIG 1 -3.998 4.984 0.230 0.00 0.00 +0.118 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.151 1.028 0.271 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -6.362 2.483 -0.157 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -6.789 0.805 1.649 0.00 0.00 +0.008 C ENDBRANCH 10 20 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.722 -2.509 -1.375 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -2.401 -3.869 -0.713 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -2.883 -5.009 -1.628 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.623 -6.384 -1.018 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.244 -6.507 0.369 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.770 -5.389 1.290 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.022 -4.008 0.687 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.640 -1.230 -0.704 0.00 0.00 +0.147 C BRANCH 30 34 ATOM 31 C LIG 1 3.370 3.060 0.974 0.00 0.00 +0.086 A ATOM 32 C LIG 1 2.535 1.893 0.912 0.00 0.00 +0.183 A ATOM 33 N LIG 1 2.760 0.970 -0.069 0.00 0.00 -0.282 N ATOM 34 C LIG 1 1.804 0.002 0.129 0.00 0.00 +0.150 A ATOM 35 N LIG 1 1.079 0.327 1.189 0.00 0.00 -0.133 NA ATOM 36 C LIG 1 3.792 1.150 -0.970 0.00 0.00 +0.123 A ATOM 37 C LIG 1 4.558 2.257 -0.856 0.00 0.00 +0.089 A ATOM 38 N LIG 1 1.534 1.531 1.675 0.00 0.00 -0.128 NA ATOM 39 N LIG 1 4.338 3.234 0.111 0.00 0.00 -0.246 NA BRANCH 37 40 ATOM 40 C LIG 1 5.670 2.479 -1.801 0.00 0.00 +0.020 A ATOM 41 C LIG 1 5.891 3.740 -2.351 0.00 0.00 +0.120 A ATOM 42 N LIG 1 6.881 4.035 -3.231 0.00 0.00 -0.263 NA ATOM 43 C LIG 1 7.712 3.027 -3.565 0.00 0.00 +0.111 A ATOM 44 C LIG 1 7.598 1.740 -3.065 0.00 0.00 +0.020 A ATOM 45 C LIG 1 6.564 1.466 -2.170 0.00 0.00 +0.013 A ENDBRANCH 37 40 BRANCH 31 46 ATOM 46 C LIG 1 3.130 4.090 2.054 0.00 0.00 +0.059 C BRANCH 46 48 ATOM 47 C LIG 1 5.264 3.691 3.376 0.00 0.00 +0.004 C ATOM 48 C LIG 1 3.742 3.674 3.390 0.00 0.00 +0.003 C ENDBRANCH 46 48 ENDBRANCH 31 46 ENDBRANCH 30 34 BRANCH 30 49 ATOM 49 C LIG 1 1.960 -2.508 0.082 0.00 0.00 +0.057 C BRANCH 49 50 ATOM 50 C LIG 1 3.444 -2.681 0.283 0.00 0.00 -0.028 A ATOM 51 C LIG 1 4.081 -2.195 1.422 0.00 0.00 +0.114 A ATOM 52 N LIG 1 5.413 -2.269 1.629 0.00 0.00 -0.263 NA ATOM 53 C LIG 1 6.148 -2.875 0.672 0.00 0.00 +0.111 A ATOM 54 C LIG 1 5.612 -3.396 -0.492 0.00 0.00 +0.020 A ATOM 55 C LIG 1 4.239 -3.292 -0.690 0.00 0.00 +0.006 A ENDBRANCH 49 50 ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 19