REMARK Name = BDB059750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.018 0.168 -0.490 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -5.048 1.284 -0.240 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -5.357 1.426 1.266 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -4.404 2.412 1.941 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.903 2.102 1.957 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.400 1.392 3.223 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.006 0.872 2.825 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.898 1.169 1.321 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -2.290 1.344 0.870 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -2.924 0.117 0.593 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -2.627 -0.940 1.159 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.794 -1.881 -1.658 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -4.614 -1.175 -0.489 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.424 -1.711 0.352 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.747 -1.343 -2.765 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.172 -3.379 -1.480 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -5.228 -4.019 -2.817 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -5.316 -3.269 -3.513 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -6.362 -4.922 -2.938 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -2.752 -4.143 -1.044 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -4.202 -4.156 -0.573 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -0.024 0.238 0.451 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.107 -0.248 1.070 0.00 0.00 -0.299 N ATOM 24 H LIG 1 1.440 0.231 1.896 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -0.272 0.019 -0.734 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.137 -0.910 0.285 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 C LIG 1 2.747 -2.049 1.089 0.00 0.00 -0.018 A ATOM 28 C LIG 1 3.719 -1.824 2.078 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.255 -2.889 2.804 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.818 -4.189 2.561 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.840 -4.426 1.598 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.303 -3.363 0.870 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.202 0.143 -0.117 0.00 0.00 +0.238 C ATOM 34 N LIG 1 3.966 -0.210 -1.212 0.00 0.00 -0.312 N ATOM 35 H LIG 1 3.851 -1.140 -1.598 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 3.389 1.170 0.538 0.00 0.00 -0.273 OA BRANCH 34 37 ATOM 37 C LIG 1 5.190 0.497 -1.555 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 C LIG 1 6.355 0.077 -0.635 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 N LIG 1 7.702 0.264 -1.202 0.00 0.00 -0.290 NA BRANCH 39 40 ATOM 40 C LIG 1 8.752 -0.289 -0.322 0.00 0.00 +0.140 C BRANCH 40 41 ATOM 41 C LIG 1 8.798 -1.810 -0.273 0.00 0.00 +0.055 A ATOM 42 N LIG 1 9.469 -2.449 -1.267 0.00 0.00 -0.259 NA ATOM 43 C LIG 1 9.493 -3.799 -1.234 0.00 0.00 +0.111 A ATOM 44 C LIG 1 8.883 -4.558 -0.249 0.00 0.00 +0.020 A ATOM 45 C LIG 1 8.207 -3.894 0.766 0.00 0.00 +0.003 A ATOM 46 C LIG 1 8.165 -2.503 0.760 0.00 0.00 +0.024 A ENDBRANCH 40 41 ENDBRANCH 39 40 BRANCH 39 47 ATOM 47 C LIG 1 7.996 1.660 -1.585 0.00 0.00 +0.140 C BRANCH 47 48 ATOM 48 C LIG 1 8.068 2.681 -0.462 0.00 0.00 +0.055 A ATOM 49 N LIG 1 6.896 3.191 -0.008 0.00 0.00 -0.259 NA ATOM 50 C LIG 1 6.951 4.088 0.999 0.00 0.00 +0.111 A ATOM 51 C LIG 1 8.129 4.514 1.587 0.00 0.00 +0.020 A ATOM 52 C LIG 1 9.324 3.987 1.112 0.00 0.00 +0.003 A ATOM 53 C LIG 1 9.297 3.059 0.075 0.00 0.00 +0.024 A ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 54 ATOM 54 C LIG 1 -6.318 1.078 -1.085 0.00 0.00 +0.110 C BRANCH 54 55 ATOM 55 N LIG 1 -7.128 2.284 -1.167 0.00 0.00 -0.311 N ATOM 56 H LIG 1 -6.767 3.050 -1.716 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -8.329 2.418 -0.503 0.00 0.00 +0.244 C ATOM 58 O LIG 1 -8.779 1.576 0.266 0.00 0.00 -0.270 OA BRANCH 57 59 ATOM 59 C LIG 1 -9.074 3.687 -0.736 0.00 0.00 +0.037 A ATOM 60 C LIG 1 -8.992 4.388 -1.946 0.00 0.00 +0.013 A ATOM 61 C LIG 1 -9.719 5.568 -2.119 0.00 0.00 +0.001 A ATOM 62 C LIG 1 -10.533 6.046 -1.094 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -10.630 5.345 0.108 0.00 0.00 +0.001 A ATOM 64 C LIG 1 -9.906 4.164 0.285 0.00 0.00 +0.013 A ENDBRANCH 57 59 ENDBRANCH 54 55 ENDBRANCH 2 54 TORSDOF 18