REMARK Name = BDB011971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.826 -1.774 -1.218 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.313 -0.954 -1.328 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -1.443 -1.403 -2.088 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -2.780 -1.223 -1.661 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -3.820 -1.725 -2.467 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.563 -2.400 -3.660 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -2.255 -2.584 -4.074 0.00 0.00 +0.002 A ATOM 8 N LIG 1 -3.123 -0.585 -0.424 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -2.622 0.660 -0.075 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.010 1.288 0.919 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -1.556 1.269 -0.983 0.00 0.00 +0.177 C ATOM 12 C LIG 1 -1.209 -2.091 -3.296 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.292 0.429 -0.833 0.00 0.00 +0.145 C ATOM 14 O LIG 1 0.945 -2.925 -1.629 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 4.231 -0.240 0.858 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.233 -0.952 1.549 0.00 0.00 +0.012 A ATOM 17 C LIG 1 2.120 -1.457 0.872 0.00 0.00 +0.014 A ATOM 18 C LIG 1 1.998 -1.235 -0.501 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.990 -0.549 -1.208 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.106 -0.048 -0.526 0.00 0.00 +0.012 A BRANCH 15 21 ATOM 21 C LIG 1 5.399 0.279 1.637 0.00 0.00 +0.163 C ATOM 22 O LIG 1 5.469 0.028 2.838 0.00 0.00 -0.292 OA BRANCH 21 23 ATOM 23 C LIG 1 6.462 1.085 0.906 0.00 0.00 +0.079 C BRANCH 23 24 ATOM 24 C LIG 1 7.531 1.663 1.838 0.00 0.00 +0.008 C BRANCH 24 26 ATOM 25 C LIG 1 6.806 4.112 1.879 0.00 0.00 +0.004 C ATOM 26 C LIG 1 7.053 2.846 2.689 0.00 0.00 -0.003 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 11 27 ATOM 27 N LIG 1 -1.349 2.649 -0.522 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -1.867 2.930 0.308 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -0.600 3.565 -1.228 0.00 0.00 +0.230 C ATOM 30 O LIG 1 -0.019 3.255 -2.265 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -0.574 4.972 -0.583 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -1.887 5.684 -0.904 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 33 N LIG 1 0.555 5.793 -1.066 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 0.432 6.753 -0.744 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 1.842 5.300 -0.594 0.00 0.00 +0.101 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 11 27 BRANCH 8 36 ATOM 36 C LIG 1 -4.167 -1.183 0.433 0.00 0.00 +0.149 C BRANCH 36 37 ATOM 37 C LIG 1 -3.806 -2.574 0.961 0.00 0.00 -0.019 A ATOM 38 C LIG 1 -4.534 -3.745 0.541 0.00 0.00 -0.013 A ATOM 39 C LIG 1 -4.079 -5.022 0.968 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -4.739 -6.199 0.564 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -5.866 -6.149 -0.250 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.354 -4.918 -0.661 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.966 -5.126 1.807 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -2.301 -3.989 2.257 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -5.701 -3.740 -0.270 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -2.720 -2.711 1.870 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -1.954 -1.537 2.427 0.00 0.00 +0.044 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 10