REMARK Name = BDB033895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.372 -2.356 0.965 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.570 -3.534 1.274 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.126 -4.761 1.881 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.911 -5.817 2.274 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -2.148 -5.669 1.572 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.951 -5.378 0.194 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -1.361 -3.979 0.030 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.901 -1.696 2.258 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.068 -0.926 3.021 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.596 -0.436 3.738 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.057 -1.896 2.644 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.148 -0.257 2.563 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -0.781 1.101 1.930 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -1.622 1.490 0.914 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -2.448 0.947 0.696 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 0.160 1.784 2.325 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -1.468 2.763 0.225 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -2.081 2.707 -1.154 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -2.896 3.748 -1.611 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -3.519 3.669 -2.858 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.296 2.567 -3.684 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.434 1.555 -3.269 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -3.173 4.871 -0.878 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -2.263 5.110 0.198 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -1.825 1.625 -2.015 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -2.099 3.875 1.060 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -2.177 -0.078 3.693 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.679 0.736 4.895 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -2.680 0.774 6.057 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.950 1.562 5.740 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -4.814 1.611 6.914 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -5.115 0.668 7.156 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -5.668 2.122 6.684 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 1.683 -2.403 -1.139 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.548 -2.745 0.187 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.378 -2.947 0.741 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 0.749 -1.960 -1.809 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.098 -2.586 -1.716 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 4.044 -2.996 -3.966 0.00 0.00 +0.213 C ATOM 40 N LIG 1 3.003 -2.579 -3.173 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.276 -1.993 -3.571 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.065 -3.500 -3.511 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 5.032 -2.989 -6.283 0.00 0.00 +0.013 C ATOM 44 C LIG 1 3.779 -2.807 -5.446 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.062 -1.527 -1.159 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 3.596 -0.123 -1.426 0.00 0.00 +0.082 A ATOM 47 S LIG 1 3.000 0.852 -0.145 0.00 0.00 -0.072 S ATOM 48 C LIG 1 2.751 2.151 -1.247 0.00 0.00 +0.039 A ATOM 49 C LIG 1 3.135 1.741 -2.523 0.00 0.00 +0.078 A ATOM 50 C LIG 1 3.015 2.652 -3.591 0.00 0.00 +0.029 A ATOM 51 C LIG 1 2.514 3.938 -3.356 0.00 0.00 +0.005 A ATOM 52 C LIG 1 2.137 4.338 -2.071 0.00 0.00 -0.049 A ATOM 53 C LIG 1 1.579 5.715 -1.852 0.00 0.00 +0.044 C ATOM 54 C LIG 1 2.252 3.442 -0.997 0.00 0.00 +0.020 A ATOM 55 N LIG 1 3.614 0.444 -2.613 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16