REMARK Name = BDB060873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.099 -1.985 -3.444 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -1.323 -1.359 -3.437 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.656 -0.006 -2.978 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -3.033 0.234 -3.604 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -3.679 -1.147 -3.546 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -2.517 -2.088 -3.835 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.012 -3.170 -3.777 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.725 0.052 -1.432 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.019 1.299 -0.917 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.475 1.957 -1.538 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.511 -0.926 -0.719 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.448 1.427 0.487 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 C LIG 1 -3.967 1.150 0.432 0.00 0.00 +0.237 C ATOM 14 N LIG 1 -4.505 0.229 1.296 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -5.933 -0.063 1.275 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -6.049 -1.431 1.949 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -4.874 -1.437 2.921 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -3.785 -0.699 2.155 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -4.673 1.738 -0.399 0.00 0.00 -0.274 OA BRANCH 15 20 ATOM 20 C LIG 1 -6.733 1.003 2.051 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -6.251 1.782 2.869 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -8.084 0.996 1.822 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -8.599 1.752 2.257 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.456 0.628 0.957 0.00 0.00 +0.145 HD ENDBRANCH 15 20 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 -2.181 2.864 0.964 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C LIG 1 -2.693 3.195 2.364 0.00 0.00 +0.123 C BRANCH 26 27 ATOM 27 C LIG 1 -1.834 2.620 3.455 0.00 0.00 +0.305 C ATOM 28 O LIG 1 -1.445 1.467 3.546 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -1.542 3.519 4.415 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -0.987 3.021 5.050 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 31 ATOM 31 C LIG 1 1.162 -1.175 -3.091 0.00 0.00 +0.187 C BRANCH 31 33 ATOM 32 C LIG 1 2.139 -1.799 -0.819 0.00 0.00 +0.234 C ATOM 33 N LIG 1 1.952 -2.007 -2.157 0.00 0.00 -0.300 N ATOM 34 H LIG 1 1.962 -3.000 -2.381 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 2.466 -2.767 -0.125 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 1.997 -0.386 -0.212 0.00 0.00 +0.163 C BRANCH 36 39 ATOM 37 C LIG 1 1.427 0.115 3.504 0.00 0.00 +0.109 C ATOM 38 C LIG 1 1.462 0.487 2.050 0.00 0.00 +0.211 C ATOM 39 N LIG 1 1.922 -0.519 1.240 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.204 -1.415 1.628 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 1.121 1.588 1.629 0.00 0.00 -0.276 OA ENDBRANCH 36 39 BRANCH 36 42 ATOM 42 C LIG 1 3.107 0.575 -0.677 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 4.485 0.308 -0.111 0.00 0.00 -0.045 A ATOM 44 C LIG 1 5.355 -0.599 -0.725 0.00 0.00 +0.007 A ATOM 45 C LIG 1 6.633 -0.816 -0.204 0.00 0.00 +0.046 A ATOM 46 C LIG 1 7.053 -0.139 0.941 0.00 0.00 +0.132 A ATOM 47 C LIG 1 6.192 0.756 1.569 0.00 0.00 +0.046 A ATOM 48 C LIG 1 4.916 0.980 1.042 0.00 0.00 +0.007 A BRANCH 46 49 ATOM 49 O LIG 1 8.329 -0.400 1.354 0.00 0.00 -0.404 OA BRANCH 49 50 ATOM 50 P LIG 1 8.972 0.121 2.721 0.00 0.00 +0.528 P ATOM 51 O LIG 1 9.012 1.589 2.982 0.00 0.00 -0.216 OA BRANCH 50 52 ATOM 52 O LIG 1 8.286 -0.730 3.888 0.00 0.00 -0.293 OA ATOM 53 H LIG 1 8.638 -0.474 4.759 0.00 0.00 +0.223 HD ENDBRANCH 50 52 BRANCH 50 54 ATOM 54 O LIG 1 10.439 -0.521 2.702 0.00 0.00 -0.293 OA ATOM 55 H LIG 1 11.043 0.028 2.170 0.00 0.00 +0.223 HD ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 56 ATOM 56 C LIG 1 1.956 -0.936 -4.394 0.00 0.00 +0.141 C ATOM 57 C LIG 1 1.335 0.146 -5.269 0.00 0.00 +0.040 C BRANCH 56 58 ATOM 58 O LIG 1 3.287 -0.510 -4.077 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 3.669 -1.232 -3.541 0.00 0.00 +0.210 HD ENDBRANCH 56 58 ENDBRANCH 31 56 ENDBRANCH 1 31 TORSDOF 20