REMARK Name = BDB064111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.343 -3.150 0.418 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.667 -1.980 0.609 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.087 -0.894 0.156 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -0.537 0.409 -0.124 0.00 0.00 +0.184 C ATOM 5 C LIG 1 0.467 1.446 -0.473 0.00 0.00 +0.151 A ATOM 6 N LIG 1 0.258 2.716 -0.748 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 1.481 3.295 -1.008 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 2.414 2.370 -0.885 0.00 0.00 +0.200 A ATOM 9 N LIG 1 1.807 1.186 -0.585 0.00 0.00 -0.306 N ATOM 10 C LIG 1 2.379 -0.125 -0.393 0.00 0.00 +0.144 C ATOM 11 C LIG 1 1.316 -1.204 -0.581 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.932 -1.739 1.324 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.950 -1.021 2.516 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -0.823 -0.498 3.019 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -3.143 -0.832 3.203 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.327 -1.376 2.699 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.326 -2.114 1.503 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.111 -2.311 0.830 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -5.603 -2.733 0.976 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -6.748 -1.735 0.854 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -6.795 -0.789 -0.292 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -7.850 0.121 -0.321 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -7.961 1.053 -1.360 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -7.010 1.072 -2.377 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.954 0.162 -2.357 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -8.856 0.091 0.753 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -9.801 0.871 0.767 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -8.671 -0.859 1.727 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -9.356 -0.894 2.475 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -5.844 -0.769 -1.319 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -7.647 -1.750 1.795 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 3.816 2.598 -1.036 0.00 0.00 +0.172 A ATOM 33 O LIG 1 4.771 1.640 -0.805 0.00 0.00 -0.456 OA ATOM 34 C LIG 1 5.993 2.199 -1.034 0.00 0.00 +0.109 A ATOM 35 C LIG 1 5.844 3.514 -1.414 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.452 3.769 -1.413 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 7.187 1.327 -0.831 0.00 0.00 +0.059 C ATOM 38 C LIG 1 7.403 1.013 0.657 0.00 0.00 +0.039 C ATOM 39 C LIG 1 8.099 -0.329 0.860 0.00 0.00 +0.160 C ATOM 40 O LIG 1 9.011 -0.570 -0.205 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 8.354 -0.810 -1.451 0.00 0.00 +0.160 C ATOM 42 C LIG 1 7.096 0.035 -1.644 0.00 0.00 +0.039 C ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 5