REMARK Name = BDB057764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.697 -1.936 0.120 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.046 -1.128 0.610 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.976 -0.045 1.184 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -1.672 0.839 1.603 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -2.475 1.959 2.097 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -3.663 1.458 2.706 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.521 2.509 3.154 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -5.410 3.152 2.039 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -6.583 3.617 2.857 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -6.643 2.937 4.081 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -7.667 3.177 4.981 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -8.632 4.130 4.645 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -8.571 4.816 3.420 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.542 4.557 2.512 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.515 1.962 4.204 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 -5.851 2.206 1.035 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -6.414 1.413 1.342 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -5.297 2.135 -0.220 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -4.431 2.918 -0.604 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -5.799 0.939 -1.065 0.00 0.00 +0.162 C ATOM 21 N LIG 1 -7.263 0.955 -1.197 0.00 0.00 -0.288 N ATOM 22 C LIG 1 -8.075 0.409 -0.225 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -7.592 -0.039 0.823 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -7.655 1.233 -2.571 0.00 0.00 +0.109 C ATOM 25 C LIG 1 -6.393 1.758 -3.232 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -5.293 0.988 -2.510 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 -9.612 0.420 -0.446 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 N LIG 1 -10.088 -0.894 -0.002 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -9.931 -1.109 0.976 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -10.030 -1.976 -0.870 0.00 0.00 +0.230 C ATOM 31 O LIG 1 -9.711 -1.854 -2.050 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -10.403 -3.326 -0.212 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -9.588 -4.446 -0.860 0.00 0.00 +0.034 C BRANCH 32 34 ATOM 34 N LIG 1 -11.839 -3.632 -0.388 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -12.014 -4.589 -0.085 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -12.715 -2.735 0.350 0.00 0.00 +0.101 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -10.329 1.589 0.307 0.00 0.00 -0.011 C ATOM 38 C LIG 1 -11.851 1.505 0.055 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -9.848 2.953 -0.224 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -10.097 1.552 1.829 0.00 0.00 +0.013 C ENDBRANCH 27 37 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 41 ATOM 41 C LIG 1 1.598 -2.891 -0.527 0.00 0.00 +0.249 C BRANCH 41 42 ATOM 42 O LIG 1 2.975 -2.542 -0.364 0.00 0.00 -0.362 OA BRANCH 42 44 ATOM 43 C LIG 1 4.854 -0.964 -0.670 0.00 0.00 +0.133 C ATOM 44 C LIG 1 3.366 -1.320 -0.999 0.00 0.00 +0.148 C ATOM 45 C LIG 1 3.273 -1.376 -2.541 0.00 0.00 +0.069 C ATOM 46 C LIG 1 4.344 -0.417 -2.950 0.00 0.00 -0.040 A ATOM 47 C LIG 1 4.537 0.164 -4.192 0.00 0.00 +0.004 A ATOM 48 C LIG 1 5.630 1.015 -4.363 0.00 0.00 +0.000 A ATOM 49 C LIG 1 6.515 1.265 -3.303 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.319 0.667 -2.057 0.00 0.00 +0.006 A ATOM 51 C LIG 1 5.229 -0.171 -1.892 0.00 0.00 -0.021 A BRANCH 43 53 ATOM 52 C LIG 1 6.865 -2.098 0.208 0.00 0.00 +0.234 C ATOM 53 N LIG 1 5.724 -2.126 -0.566 0.00 0.00 -0.304 N ATOM 54 H LIG 1 5.645 -2.806 -1.306 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 7.135 -1.170 0.968 0.00 0.00 -0.274 OA BRANCH 52 58 ATOM 56 C LIG 1 10.066 -2.481 0.836 0.00 0.00 +0.237 C ATOM 57 N LIG 1 8.950 -3.283 0.902 0.00 0.00 -0.288 N ATOM 58 C LIG 1 7.800 -3.312 -0.005 0.00 0.00 +0.162 C ATOM 59 C LIG 1 7.108 -4.628 0.360 0.00 0.00 +0.033 C ATOM 60 C LIG 1 7.343 -4.727 1.864 0.00 0.00 +0.021 C ATOM 61 C LIG 1 8.747 -4.165 2.038 0.00 0.00 +0.109 C ATOM 62 O LIG 1 10.892 -2.465 1.758 0.00 0.00 -0.274 OA BRANCH 56 63 ATOM 63 C LIG 1 10.306 -1.603 -0.421 0.00 0.00 +0.164 C BRANCH 63 65 ATOM 64 C LIG 1 10.317 0.893 -0.327 0.00 0.00 +0.230 C ATOM 65 N LIG 1 10.777 -0.322 0.118 0.00 0.00 -0.302 N ATOM 66 H LIG 1 11.259 -0.382 1.009 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 9.628 1.009 -1.343 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 10.819 2.124 0.472 0.00 0.00 +0.137 C ATOM 69 C LIG 1 10.495 2.013 1.959 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 11.097 4.447 -0.192 0.00 0.00 +0.101 C ATOM 71 N LIG 1 10.162 3.341 -0.060 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 9.784 3.107 -0.984 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 C LIG 1 11.335 -2.232 -1.421 0.00 0.00 -0.011 C ATOM 74 C LIG 1 10.849 -3.607 -1.924 0.00 0.00 +0.013 C ATOM 75 C LIG 1 11.490 -1.318 -2.656 0.00 0.00 +0.013 C ATOM 76 C LIG 1 12.730 -2.417 -0.792 0.00 0.00 +0.013 C ENDBRANCH 63 73 ENDBRANCH 56 63 ENDBRANCH 52 58 ENDBRANCH 43 53 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 21