REMARK Name = BDB001578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.959 1.561 1.806 0.00 0.00 +0.165 C ATOM 2 C LIG 1 -0.865 0.254 2.615 0.00 0.00 +0.056 C ATOM 3 C LIG 1 0.092 0.397 3.811 0.00 0.00 +0.011 C ATOM 4 C LIG 1 1.563 0.667 3.486 0.00 0.00 +0.023 C ATOM 5 C LIG 1 1.814 1.961 2.708 0.00 0.00 +0.077 C ATOM 6 C LIG 1 3.309 2.310 2.686 0.00 0.00 +0.025 C ATOM 7 C LIG 1 3.473 3.073 1.378 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.558 2.301 0.427 0.00 0.00 +0.162 C ATOM 9 N LIG 1 1.457 1.861 1.296 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.188 1.702 0.784 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.009 1.626 -0.435 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.801 2.878 0.801 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -2.234 1.658 1.110 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.515 0.889 0.505 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.401 3.934 1.282 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -3.938 2.771 -0.249 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -4.681 1.505 -0.033 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -5.441 1.450 -0.712 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -5.131 1.546 0.883 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -4.322 5.228 -0.824 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -4.903 3.963 -0.207 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.305 1.142 -0.274 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.511 0.071 -0.632 0.00 0.00 -0.303 N ATOM 24 H LIG 1 1.522 0.282 -0.734 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 4.491 1.224 -0.585 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.037 -1.010 -1.450 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 1.882 -1.780 -2.083 0.00 0.00 -0.023 A ATOM 28 C LIG 1 1.393 -1.377 -3.338 0.00 0.00 +0.006 A ATOM 29 C LIG 1 0.338 -2.059 -3.947 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.247 -3.151 -3.309 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.211 -3.553 -2.058 0.00 0.00 +0.000 A ATOM 32 C LIG 1 1.260 -2.865 -1.443 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.031 -1.908 -0.712 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.983 -2.630 -1.453 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.894 -3.476 -0.819 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.867 -3.616 0.568 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.928 -2.915 1.319 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.014 -2.070 0.685 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -0.550 -0.995 1.772 0.00 0.00 +0.238 C BRANCH 39 40 ATOM 40 O LIG 1 -1.439 -1.048 0.644 0.00 0.00 -0.461 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.049 -2.228 0.387 0.00 0.00 +0.339 C ATOM 42 O LIG 1 -1.948 -3.254 1.043 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 C LIG 1 -2.902 -2.103 -0.824 0.00 0.00 +0.059 A ATOM 44 C LIG 1 -3.889 -3.071 -1.046 0.00 0.00 +0.015 A ATOM 45 C LIG 1 -4.701 -2.999 -2.179 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.528 -1.962 -3.095 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.537 -1.003 -2.888 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -2.725 -1.070 -1.756 0.00 0.00 +0.015 A ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12