REMARK Name = BDB033877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -0.970 1.050 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.950 -2.061 2.091 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.562 -3.420 1.496 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.146 -4.115 2.648 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.989 -3.002 3.252 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.126 -1.745 3.143 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.051 -0.101 0.556 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.999 -0.763 -0.036 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.208 -1.682 0.327 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.088 1.131 0.641 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.175 -0.015 -0.478 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.163 0.078 0.699 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.064 1.107 0.602 0.00 0.00 -0.306 N ATOM 14 H LIG 1 -4.091 1.703 -0.216 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.161 -0.731 1.625 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.130 1.332 1.569 0.00 0.00 +0.117 C ATOM 17 C LIG 1 -6.422 0.758 1.018 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -7.349 1.601 0.372 0.00 0.00 -0.029 A ATOM 19 C LIG 1 -8.523 1.044 -0.159 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -8.764 -0.327 -0.068 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.842 -1.158 0.563 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.137 3.100 0.304 0.00 0.00 +0.116 C ATOM 23 N LIG 1 -5.756 3.526 0.585 0.00 0.00 -0.310 NA ATOM 24 H LIG 1 -5.755 4.535 0.737 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -6.674 -0.621 1.103 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -5.280 2.854 1.811 0.00 0.00 +0.108 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -2.861 -0.704 -1.665 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.980 -0.716 -2.917 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -2.704 -1.376 -4.098 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -1.819 -1.518 -5.338 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -1.386 -0.223 -5.850 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -0.821 -0.364 -6.686 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -2.197 0.321 -6.144 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 3.564 -0.209 1.513 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.207 -0.001 1.581 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.842 0.936 1.732 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 4.052 -1.286 1.174 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.420 1.022 1.866 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 6.714 1.353 2.739 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.806 0.598 2.040 0.00 0.00 -0.304 N ATOM 41 H LIG 1 6.129 -0.146 1.427 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.404 2.376 3.339 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 9.100 1.610 3.506 0.00 0.00 +0.013 C ATOM 44 C LIG 1 8.120 0.792 2.683 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.267 2.134 0.817 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.559 1.653 -0.576 0.00 0.00 +0.082 A ATOM 47 S LIG 1 3.296 1.534 -1.736 0.00 0.00 -0.072 S ATOM 48 C LIG 1 4.411 0.906 -2.888 0.00 0.00 +0.041 A ATOM 49 C LIG 1 5.681 0.854 -2.308 0.00 0.00 +0.079 A ATOM 50 C LIG 1 6.759 0.368 -3.079 0.00 0.00 +0.030 A ATOM 51 C LIG 1 6.538 -0.059 -4.393 0.00 0.00 +0.022 A ATOM 52 C LIG 1 5.261 0.002 -4.943 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 5.013 -0.535 -6.559 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 4.176 0.490 -4.210 0.00 0.00 +0.037 A ATOM 55 N LIG 1 5.753 1.293 -0.997 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16