REMARK Name = BDB043171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.532 -2.341 -2.504 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 0.867 -2.539 -1.343 0.00 0.00 +0.307 C ATOM 3 O LIG 1 2.127 -2.252 -0.925 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 2.329 -1.444 0.264 0.00 0.00 +0.264 C ATOM 5 C LIG 1 1.818 -0.013 0.018 0.00 0.00 +0.199 C ATOM 6 C LIG 1 1.589 0.736 1.343 0.00 0.00 +0.237 C ATOM 7 O LIG 1 2.293 0.543 2.337 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 0.619 1.700 1.441 0.00 0.00 -0.308 N ATOM 9 H LIG 1 0.651 2.113 2.367 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.688 1.804 0.754 0.00 0.00 +0.113 C ATOM 11 C LIG 1 -1.476 0.461 0.846 0.00 0.00 +0.243 C ATOM 12 C LIG 1 -2.953 0.587 0.467 0.00 0.00 +0.338 C ATOM 13 O LIG 1 -3.542 1.663 0.490 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 -3.606 -0.553 0.118 0.00 0.00 -0.458 OA ATOM 15 C LIG 1 -3.066 -1.897 0.270 0.00 0.00 +0.190 C ATOM 16 C LIG 1 -2.374 -2.338 -1.036 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -1.422 -3.534 -0.860 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -0.045 -3.148 -0.293 0.00 0.00 +0.121 C ENDROOT BRANCH 5 19 ATOM 19 N LIG 1 2.623 0.746 -0.942 0.00 0.00 -0.267 N ATOM 20 H LIG 1 2.359 0.697 -1.918 0.00 0.00 +0.153 HD ATOM 21 C LIG 1 3.942 1.064 -0.805 0.00 0.00 +0.401 C ATOM 22 O LIG 1 4.603 1.449 -1.759 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O LIG 1 4.389 0.913 0.457 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 5.777 1.177 0.675 0.00 0.00 +0.269 C BRANCH 24 25 ATOM 25 C LIG 1 6.519 -0.133 0.712 0.00 0.00 -0.010 A ATOM 26 C LIG 1 7.173 -0.610 -0.431 0.00 0.00 +0.007 A ATOM 27 C LIG 1 7.836 -1.838 -0.406 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.844 -2.603 0.760 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.184 -2.144 1.899 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.520 -0.916 1.875 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 11 31 ATOM 31 O LIG 1 -1.353 -0.088 2.164 0.00 0.00 -0.379 OA ATOM 32 H LIG 1 -1.642 0.598 2.795 0.00 0.00 +0.211 HD ENDBRANCH 11 31 BRANCH 10 33 ATOM 33 C LIG 1 -0.597 2.356 -0.687 0.00 0.00 +0.029 C BRANCH 33 34 ATOM 34 C LIG 1 -0.147 3.828 -0.867 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -0.974 4.838 -0.046 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -0.197 5.416 1.131 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.086 6.119 0.685 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.717 5.507 -0.567 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.370 4.030 -0.710 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 10 33 BRANCH 15 40 ATOM 40 C LIG 1 -4.214 -2.842 0.730 0.00 0.00 +0.129 C BRANCH 40 41 ATOM 41 N LIG 1 -5.203 -3.226 -0.294 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 -6.104 -4.300 0.182 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -7.483 -3.793 0.633 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -8.201 -3.114 -0.405 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -7.341 -2.494 -1.371 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -5.991 -2.066 -0.774 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 15 40 TORSDOF 9