REMARK Name = BDB043847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.637 -0.565 -2.758 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.827 -0.276 -1.924 0.00 0.00 -0.270 N ATOM 3 C LIG 1 2.320 -1.115 -0.897 0.00 0.00 +0.216 A ATOM 4 C LIG 1 2.802 -0.718 0.317 0.00 0.00 +0.084 A ATOM 5 N LIG 1 2.687 0.584 0.802 0.00 0.00 -0.320 N ATOM 6 H LIG 1 2.396 0.658 1.769 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 3.395 1.724 0.500 0.00 0.00 +0.270 A ATOM 8 O LIG 1 3.211 2.782 1.101 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.701 1.918 -0.429 0.00 0.00 +0.096 A ATOM 10 C LIG 1 4.786 1.464 -1.694 0.00 0.00 +0.033 A ATOM 11 C LIG 1 3.825 0.866 -2.406 0.00 0.00 +0.067 A ATOM 12 C LIG 1 2.507 0.908 -2.153 0.00 0.00 +0.196 A BRANCH 12 13 ATOM 13 O LIG 1 1.838 2.047 -1.769 0.00 0.00 -0.493 OA ATOM 14 H LIG 1 2.457 2.792 -1.859 0.00 0.00 +0.294 HD ENDBRANCH 12 13 BRANCH 9 15 ATOM 15 N LIG 1 5.804 2.465 0.253 0.00 0.00 -0.292 N ATOM 16 H LIG 1 5.468 2.841 1.141 0.00 0.00 +0.151 HD BRANCH 15 17 ATOM 17 C LIG 1 6.756 3.385 -0.294 0.00 0.00 +0.345 C BRANCH 17 18 ATOM 18 O LIG 1 7.585 2.754 -1.241 0.00 0.00 -0.352 OA ATOM 19 H LIG 1 8.151 3.473 -1.563 0.00 0.00 +0.214 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 O LIG 1 7.515 3.944 0.760 0.00 0.00 -0.331 OA BRANCH 20 21 ATOM 21 C LIG 1 8.405 3.023 1.387 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C LIG 1 9.815 3.284 0.915 0.00 0.00 -0.022 A ATOM 23 C LIG 1 10.488 2.344 0.122 0.00 0.00 +0.006 A ATOM 24 C LIG 1 11.786 2.597 -0.327 0.00 0.00 +0.000 A ATOM 25 C LIG 1 12.422 3.790 0.012 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.761 4.732 0.799 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.464 4.481 1.247 0.00 0.00 +0.006 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 9 15 BRANCH 3 28 ATOM 28 O LIG 1 2.272 -2.476 -1.151 0.00 0.00 -0.492 OA ATOM 29 H LIG 1 1.351 -2.690 -1.397 0.00 0.00 +0.294 HD ENDBRANCH 3 28 BRANCH 4 30 ATOM 30 C LIG 1 3.231 -1.735 1.370 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 4.591 -1.428 1.966 0.00 0.00 -0.041 A ATOM 32 C LIG 1 4.721 -1.090 3.321 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.973 -0.787 3.858 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.108 -0.821 3.048 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.992 -1.163 1.703 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.741 -1.469 1.165 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -1.330 -0.356 -1.302 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -1.185 0.648 -1.389 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.445 -1.227 -1.888 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -0.463 -2.442 -1.682 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -2.346 -0.798 -0.348 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -4.750 -0.323 -0.078 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -4.731 -1.076 0.602 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.526 0.190 -0.453 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -3.382 1.337 -0.875 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.962 0.487 -0.135 0.00 0.00 +0.159 C BRANCH 46 49 ATOM 47 N LIG 1 -7.187 2.187 1.139 0.00 0.00 -0.301 N ATOM 48 H LIG 1 -7.439 2.567 0.229 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -6.280 1.154 1.220 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -5.819 0.764 2.290 0.00 0.00 -0.274 OA BRANCH 47 51 ATOM 51 C LIG 1 -7.598 2.961 2.309 0.00 0.00 +0.179 C ATOM 52 C LIG 1 -8.640 2.207 3.126 0.00 0.00 +0.040 C BRANCH 51 53 ATOM 53 C LIG 1 -8.174 4.293 1.821 0.00 0.00 +0.327 C ATOM 54 O LIG 1 -8.455 4.527 0.649 0.00 0.00 -0.249 OA BRANCH 53 56 ATOM 55 C LIG 1 -8.867 6.432 2.471 0.00 0.00 +0.280 C ATOM 56 O LIG 1 -8.331 5.164 2.855 0.00 0.00 -0.467 OA ENDBRANCH 53 56 ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 57 ATOM 57 C LIG 1 -7.162 -0.310 -0.683 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 C LIG 1 -7.914 -1.247 0.289 0.00 0.00 -0.015 C ATOM 59 C LIG 1 -7.045 -2.362 0.868 0.00 0.00 +0.007 C ATOM 60 C LIG 1 -9.115 -1.866 -0.437 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 61 ATOM 61 C LIG 1 -1.766 -0.855 1.072 0.00 0.00 +0.069 C BRANCH 61 62 ATOM 62 C LIG 1 -2.608 -1.636 2.032 0.00 0.00 -0.020 A ATOM 63 C LIG 1 -2.824 -3.051 2.036 0.00 0.00 +0.003 A ATOM 64 C LIG 1 -3.713 -3.334 3.074 0.00 0.00 +0.047 A ATOM 65 C LIG 1 -4.164 -4.630 3.352 0.00 0.00 +0.026 A ATOM 66 C LIG 1 -3.689 -5.668 2.546 0.00 0.00 +0.002 A ATOM 67 C LIG 1 -2.797 -5.418 1.506 0.00 0.00 +0.001 A ATOM 68 N LIG 1 -4.006 -2.142 3.693 0.00 0.00 -0.360 N ATOM 69 H LIG 1 -4.636 -2.038 4.477 0.00 0.00 +0.165 HD ATOM 70 C LIG 1 -2.358 -4.117 1.240 0.00 0.00 +0.010 A ATOM 71 C LIG 1 -3.339 -1.117 3.080 0.00 0.00 +0.087 A ENDBRANCH 61 62 ENDBRANCH 41 61 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 72 ATOM 72 C LIG 1 1.033 -1.444 -3.959 0.00 0.00 +0.035 C BRANCH 72 73 ATOM 73 C LIG 1 -0.109 -1.573 -4.974 0.00 0.00 +0.004 C BRANCH 73 74 ATOM 74 C LIG 1 0.270 -2.396 -6.212 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 0.674 -3.849 -5.946 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 -0.387 -4.607 -5.295 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 -0.077 -5.569 -5.159 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 -0.556 -4.239 -4.358 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 1 72 TORSDOF 28