REMARK Name = BDB043846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.941 -2.654 -2.710 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.108 -1.913 -2.090 0.00 0.00 -0.270 N ATOM 3 C LIG 1 2.011 -1.540 -0.737 0.00 0.00 +0.216 A ATOM 4 C LIG 1 1.604 -0.332 -0.296 0.00 0.00 +0.084 A ATOM 5 N LIG 1 1.470 0.689 -1.211 0.00 0.00 -0.320 N ATOM 6 H LIG 1 0.721 1.360 -1.101 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 2.560 1.191 -1.876 0.00 0.00 +0.270 A ATOM 8 O LIG 1 2.539 2.105 -2.688 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.066 0.907 -1.403 0.00 0.00 +0.096 A ATOM 10 C LIG 1 4.788 -0.132 -1.860 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.469 -1.225 -2.559 0.00 0.00 +0.067 A ATOM 12 C LIG 1 3.329 -1.897 -2.781 0.00 0.00 +0.196 A BRANCH 12 13 ATOM 13 O LIG 1 3.435 -2.846 -3.781 0.00 0.00 -0.493 OA ATOM 14 H LIG 1 3.270 -2.349 -4.612 0.00 0.00 +0.294 HD ENDBRANCH 12 13 BRANCH 3 15 ATOM 15 O LIG 1 2.151 -2.568 0.167 0.00 0.00 -0.492 OA ATOM 16 H LIG 1 2.751 -3.191 -0.280 0.00 0.00 +0.294 HD ENDBRANCH 3 15 BRANCH 9 17 ATOM 17 N LIG 1 4.608 1.911 -0.589 0.00 0.00 -0.292 N ATOM 18 H LIG 1 4.098 2.791 -0.640 0.00 0.00 +0.151 HD BRANCH 17 19 ATOM 19 C LIG 1 5.942 2.084 -0.140 0.00 0.00 +0.345 C BRANCH 19 20 ATOM 20 O LIG 1 6.213 1.028 0.743 0.00 0.00 -0.352 OA ATOM 21 H LIG 1 5.303 0.780 1.007 0.00 0.00 +0.214 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 O LIG 1 6.004 3.323 0.531 0.00 0.00 -0.331 OA BRANCH 22 23 ATOM 23 C LIG 1 7.302 3.557 1.055 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 C LIG 1 7.323 4.890 1.755 0.00 0.00 -0.022 A ATOM 25 C LIG 1 7.752 6.048 1.093 0.00 0.00 +0.006 A ATOM 26 C LIG 1 7.801 7.276 1.764 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.412 7.356 3.099 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.970 6.212 3.762 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.914 4.988 3.092 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 9 17 BRANCH 4 30 ATOM 30 C LIG 1 1.155 -0.045 1.117 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 2.251 0.495 2.011 0.00 0.00 -0.041 A ATOM 32 C LIG 1 2.406 1.874 2.202 0.00 0.00 +0.004 A ATOM 33 C LIG 1 3.416 2.361 3.035 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.277 1.481 3.680 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.143 0.107 3.487 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.133 -0.382 2.656 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -1.009 -1.971 -1.330 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -0.409 -2.082 -0.523 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.408 -1.897 -2.567 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -0.963 -1.365 -3.529 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -2.399 -1.590 -1.117 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -3.809 0.419 -1.180 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -4.551 -0.269 -1.272 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.551 -0.073 -0.884 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -1.667 0.629 -0.396 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -4.234 1.715 -0.661 0.00 0.00 +0.159 C BRANCH 46 49 ATOM 47 N LIG 1 -4.948 2.551 1.552 0.00 0.00 -0.301 N ATOM 48 H LIG 1 -5.029 3.448 1.085 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -4.830 1.441 0.741 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -5.172 0.316 1.107 0.00 0.00 -0.274 OA BRANCH 47 51 ATOM 51 C LIG 1 -5.598 2.442 2.862 0.00 0.00 +0.183 C BRANCH 51 52 ATOM 52 C LIG 1 -7.108 2.660 2.684 0.00 0.00 +0.327 C ATOM 53 O LIG 1 -7.617 3.219 1.717 0.00 0.00 -0.249 OA BRANCH 52 55 ATOM 54 C LIG 1 -9.207 2.333 3.691 0.00 0.00 +0.280 C ATOM 55 O LIG 1 -7.788 2.174 3.761 0.00 0.00 -0.467 OA ENDBRANCH 52 55 ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 C LIG 1 -5.048 3.496 3.828 0.00 0.00 +0.044 C BRANCH 56 57 ATOM 57 C LIG 1 -3.550 3.378 4.121 0.00 0.00 +0.071 C BRANCH 57 58 ATOM 58 S LIG 1 -3.129 1.863 5.040 0.00 0.00 -0.164 S ATOM 59 C LIG 1 -2.247 0.961 3.740 0.00 0.00 +0.084 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 51 56 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 60 ATOM 60 C LIG 1 -5.285 2.381 -1.559 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C LIG 1 -4.777 2.953 -2.901 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -4.337 1.875 -3.888 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -3.667 3.989 -2.719 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 64 ATOM 64 C LIG 1 -2.980 -2.320 0.115 0.00 0.00 +0.069 C BRANCH 64 65 ATOM 65 C LIG 1 -2.789 -3.809 0.066 0.00 0.00 -0.020 A ATOM 66 C LIG 1 -3.513 -4.742 -0.744 0.00 0.00 +0.003 A ATOM 67 C LIG 1 -2.980 -6.008 -0.499 0.00 0.00 +0.047 A ATOM 68 C LIG 1 -3.445 -7.163 -1.138 0.00 0.00 +0.026 A ATOM 69 C LIG 1 -4.496 -7.020 -2.053 0.00 0.00 +0.002 A ATOM 70 C LIG 1 -5.047 -5.768 -2.324 0.00 0.00 +0.001 A ATOM 71 N LIG 1 -1.984 -5.856 0.437 0.00 0.00 -0.360 N ATOM 72 H LIG 1 -1.432 -6.617 0.806 0.00 0.00 +0.165 HD ATOM 73 C LIG 1 -4.568 -4.623 -1.674 0.00 0.00 +0.010 A ATOM 74 C LIG 1 -1.859 -4.539 0.785 0.00 0.00 +0.087 A ENDBRANCH 64 65 ENDBRANCH 41 64 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 75 ATOM 75 C LIG 1 0.741 -4.110 -2.208 0.00 0.00 +0.035 C BRANCH 75 76 ATOM 76 C LIG 1 1.648 -5.177 -2.839 0.00 0.00 +0.004 C BRANCH 76 77 ATOM 77 C LIG 1 2.920 -5.444 -2.029 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 C LIG 1 3.880 -6.430 -2.705 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 N LIG 1 4.411 -5.912 -3.961 0.00 0.00 -0.330 NA ATOM 80 H LIG 1 4.638 -4.919 -3.835 0.00 0.00 +0.118 HD ATOM 81 H LIG 1 3.669 -5.907 -4.659 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 31