REMARK Name = BDB050421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.995 -0.246 -0.444 0.00 0.00 +0.137 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.238 -1.619 -0.118 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.379 -2.095 -0.087 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.352 0.263 0.190 0.00 0.00 +0.106 C BRANCH 4 5 ATOM 5 N LIG 1 1.525 -0.264 -0.546 0.00 0.00 -0.308 N ATOM 6 H LIG 1 2.326 0.360 -0.602 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 1.931 -1.591 -0.494 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.187 -2.467 -0.065 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 3.268 -1.870 -1.240 0.00 0.00 +0.169 C BRANCH 9 10 ATOM 10 N LIG 1 4.201 -0.747 -1.050 0.00 0.00 -0.272 N ATOM 11 C LIG 1 4.765 -0.361 0.163 0.00 0.00 +0.306 C ATOM 12 O LIG 1 4.440 -0.768 1.264 0.00 0.00 -0.252 OA ATOM 13 N LIG 1 5.751 0.579 -0.114 0.00 0.00 -0.280 N ATOM 14 C LIG 1 5.986 0.693 -1.535 0.00 0.00 +0.128 C ATOM 15 C LIG 1 4.799 -0.031 -2.158 0.00 0.00 +0.129 C BRANCH 13 16 ATOM 16 C LIG 1 6.697 1.048 0.878 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 C LIG 1 7.990 0.266 0.868 0.00 0.00 -0.030 A ATOM 18 C LIG 1 8.011 -1.072 1.292 0.00 0.00 +0.005 A ATOM 19 C LIG 1 9.198 -1.806 1.261 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.377 -1.210 0.821 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.371 0.121 0.402 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.182 0.856 0.423 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 3.891 -3.302 -1.056 0.00 0.00 -0.011 C ATOM 24 C LIG 1 2.939 -4.373 -1.643 0.00 0.00 +0.013 C ATOM 25 C LIG 1 4.179 -3.671 0.411 0.00 0.00 +0.013 C ATOM 26 C LIG 1 5.216 -3.415 -1.843 0.00 0.00 +0.013 C ENDBRANCH 9 23 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 27 ATOM 27 C LIG 1 0.419 1.815 0.213 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 1.724 2.429 0.681 0.00 0.00 -0.046 A ATOM 29 C LIG 1 2.315 3.465 -0.058 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.503 4.058 0.372 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.115 3.622 1.542 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.534 2.602 2.290 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.344 2.010 1.864 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 4 27 ENDBRANCH 1 4 BRANCH 1 34 ATOM 34 C LIG 1 -2.257 0.495 0.034 0.00 0.00 +0.055 C BRANCH 34 35 ATOM 35 C LIG 1 -3.554 -0.005 -0.653 0.00 0.00 +0.080 C BRANCH 35 37 ATOM 36 C LIG 1 -4.955 -1.206 1.090 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.636 -0.116 0.334 0.00 0.00 -0.311 N ATOM 38 H LIG 1 -4.843 0.736 0.845 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -5.532 -1.003 2.166 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -4.732 -2.648 0.555 0.00 0.00 +0.167 C BRANCH 40 42 ATOM 41 C LIG 1 -3.787 -4.517 1.888 0.00 0.00 +0.401 C ATOM 42 N LIG 1 -4.641 -3.470 1.762 0.00 0.00 -0.269 N ATOM 43 H LIG 1 -5.101 -3.146 2.605 0.00 0.00 +0.153 HD ATOM 44 O LIG 1 -3.108 -4.985 0.988 0.00 0.00 -0.226 OA BRANCH 41 46 ATOM 45 C LIG 1 -3.001 -6.115 3.408 0.00 0.00 +0.282 C ATOM 46 O LIG 1 -3.835 -4.979 3.160 0.00 0.00 -0.454 OA ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 -5.840 -3.136 -0.454 0.00 0.00 -0.011 C ATOM 48 C LIG 1 -7.111 -2.260 -0.427 0.00 0.00 +0.013 C ATOM 49 C LIG 1 -5.271 -3.111 -1.889 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -6.296 -4.590 -0.179 0.00 0.00 +0.013 C ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 35 37 BRANCH 35 51 ATOM 51 C LIG 1 -3.992 0.876 -1.855 0.00 0.00 +0.057 C BRANCH 51 52 ATOM 52 C LIG 1 -4.383 2.302 -1.526 0.00 0.00 -0.046 A ATOM 53 C LIG 1 -3.501 3.360 -1.761 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -3.848 4.667 -1.394 0.00 0.00 +0.010 A ATOM 55 C LIG 1 -5.085 4.966 -0.786 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.969 3.893 -0.588 0.00 0.00 +0.010 A ATOM 57 C LIG 1 -5.630 2.586 -0.960 0.00 0.00 +0.004 A BRANCH 55 58 ATOM 58 C LIG 1 -5.411 6.350 -0.369 0.00 0.00 +0.071 A ATOM 59 N LIG 1 -4.343 7.150 -0.107 0.00 0.00 -0.255 NA ATOM 60 C LIG 1 -4.580 8.420 0.291 0.00 0.00 +0.111 A ATOM 61 C LIG 1 -5.843 8.958 0.441 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -6.933 8.145 0.166 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -6.718 6.829 -0.248 0.00 0.00 +0.028 A ENDBRANCH 55 58 ENDBRANCH 51 52 ENDBRANCH 35 51 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 20