REMARK Name = BDB041913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.762 0.701 0.763 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.681 -0.151 1.669 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.015 0.563 2.009 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.556 0.352 3.100 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.671 1.276 0.984 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.935 1.543 -0.176 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.345 2.059 -1.404 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.270 2.545 -2.093 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.212 2.029 -1.466 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.571 1.377 -0.277 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.024 2.219 2.894 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.244 1.340 2.124 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.980 1.744 1.553 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.416 3.056 1.796 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.638 3.942 2.544 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.578 3.529 3.083 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.333 1.768 3.492 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.157 2.601 2.059 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.338 1.589 2.478 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.434 0.672 2.039 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.168 3.722 2.558 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.159 2.987 0.741 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.063 2.228 0.925 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.686 1.094 -0.002 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.622 -0.229 0.656 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 5.949 -0.709 1.102 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.902 -1.140 -0.036 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.294 -2.142 -0.928 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 4.975 -1.695 -1.412 0.00 0.00 +0.100 C ATOM 30 C LIG 1 4.047 -1.250 -0.253 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 7.281 -2.550 -1.960 0.00 0.00 +0.108 C ATOM 32 C LIG 1 6.715 -3.587 -2.944 0.00 0.00 +0.181 C ATOM 33 O LIG 1 6.500 -2.556 -3.953 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 7.347 -1.643 -3.197 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -5.605 1.976 -2.062 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -5.889 2.859 -3.116 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -7.104 2.766 -3.799 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.027 1.783 -3.452 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.737 0.881 -2.425 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.526 0.972 -1.733 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -3.041 -1.458 1.095 0.00 0.00 -0.298 N ATOM 42 H LIG 1 -4.012 -1.736 1.152 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -2.088 -2.444 0.912 0.00 0.00 +0.265 C ATOM 44 O LIG 1 -0.896 -2.224 1.113 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -2.614 -3.750 0.458 0.00 0.00 +0.147 A ATOM 46 N LIG 1 -1.830 -4.844 0.414 0.00 0.00 -0.160 NA ATOM 47 N LIG 1 -2.629 -5.839 -0.050 0.00 0.00 -0.178 N ATOM 48 C LIG 1 -3.903 -5.403 -0.313 0.00 0.00 +0.118 A ATOM 49 C LIG 1 -3.926 -4.067 0.001 0.00 0.00 +0.054 A BRANCH 47 50 ATOM 50 C LIG 1 -2.122 -7.208 -0.242 0.00 0.00 +0.506 C ATOM 51 F LIG 1 -3.105 -8.050 -0.673 0.00 0.00 -0.149 F ATOM 52 F LIG 1 -1.635 -7.741 0.907 0.00 0.00 -0.149 F ATOM 53 F LIG 1 -1.135 -7.261 -1.173 0.00 0.00 -0.149 F ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 54 ATOM 54 C LIG 1 -5.887 2.008 1.361 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -5.563 3.330 2.042 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 12