REMARK Name = BDB060245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.259 -0.013 -0.425 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.113 0.491 -0.912 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.177 -0.134 -0.112 0.00 0.00 -0.300 N ATOM 4 H LIG 1 1.372 -0.120 0.886 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.863 0.919 -2.037 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.519 0.616 -0.284 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.805 1.144 -1.121 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.444 1.065 -1.320 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.032 1.280 -2.223 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 6.312 0.896 -0.027 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.614 1.649 -2.345 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 8.958 1.038 -1.656 0.00 0.00 +0.234 C ATOM 13 N LIG 1 8.004 1.967 -2.014 0.00 0.00 -0.302 N ATOM 14 H LIG 1 8.175 2.924 -1.739 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 8.771 -0.175 -1.631 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 10.332 1.659 -1.315 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 12.304 0.892 -0.013 0.00 0.00 +0.234 C ATOM 18 N LIG 1 11.185 0.612 -0.760 0.00 0.00 -0.302 N ATOM 19 H LIG 1 10.999 -0.337 -1.077 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 12.622 2.040 0.295 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 13.090 -0.350 0.460 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 16.702 0.772 0.393 0.00 0.00 +0.109 C ATOM 23 C LIG 1 15.455 0.071 -0.065 0.00 0.00 +0.211 C ATOM 24 N LIG 1 14.422 0.110 0.844 0.00 0.00 -0.304 N ATOM 25 H LIG 1 14.436 0.894 1.489 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 15.382 -0.490 -1.155 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 12.356 -1.011 1.637 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 12.696 -2.503 1.840 0.00 0.00 -0.015 C ATOM 29 C LIG 1 14.166 -2.746 2.175 0.00 0.00 +0.007 C ATOM 30 C LIG 1 11.813 -3.083 2.949 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 10.964 2.347 -2.526 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 10.745 1.595 -3.810 0.00 0.00 +0.307 C ATOM 33 O LIG 1 10.161 2.024 -4.792 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 11.280 0.364 -3.807 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 11.090 -0.006 -4.696 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 6.416 0.854 -3.644 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 6.727 -0.637 -3.573 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 6.018 -1.388 -4.661 0.00 0.00 +0.305 C ATOM 39 O LIG 1 6.513 -1.804 -5.694 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 4.709 -1.571 -4.397 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 4.385 -2.075 -5.171 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 3.506 1.577 0.919 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 3.958 0.862 2.193 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 4.194 1.846 3.312 0.00 0.00 +0.305 C ATOM 45 O LIG 1 3.370 2.670 3.676 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 5.404 1.716 3.908 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 5.996 1.062 3.487 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -0.738 1.191 0.410 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -1.731 2.009 -0.026 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -1.955 2.743 0.637 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.210 1.444 1.498 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -2.721 1.781 -1.069 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -4.075 1.563 -0.387 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -4.227 0.303 0.155 0.00 0.00 -0.303 N ATOM 55 H LIG 1 -3.620 -0.425 -0.222 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -4.881 2.478 -0.249 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.452 -0.148 0.806 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 -6.538 -0.427 -0.265 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.744 -0.870 0.220 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -7.930 -0.918 1.222 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -6.322 -0.357 -1.477 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.873 -1.168 -0.662 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -10.136 -1.089 0.219 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -11.312 -0.874 -0.457 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -11.282 -0.672 -1.452 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -10.083 -1.218 1.441 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -12.573 -0.601 0.243 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -13.672 -1.069 -0.728 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -14.385 -0.329 -1.399 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -13.761 -2.432 -0.868 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -14.356 -2.759 -1.616 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -12.966 -3.007 -0.608 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -12.677 0.894 0.601 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -13.591 1.245 1.797 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -13.025 0.727 3.120 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -15.037 0.785 1.614 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -8.729 -2.555 -1.312 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -9.716 -2.822 -2.426 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -9.697 -2.044 -3.593 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -10.607 -2.289 -4.619 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -11.539 -3.317 -4.495 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -11.558 -4.106 -3.346 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -10.649 -3.864 -2.317 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -5.917 0.754 1.964 0.00 0.00 +0.032 C BRANCH 84 85 ATOM 85 C LIG 1 -4.858 0.888 3.072 0.00 0.00 +0.002 C BRANCH 85 86 ATOM 86 C LIG 1 -5.337 1.756 4.243 0.00 0.00 +0.002 C BRANCH 86 87 ATOM 87 C LIG 1 -4.776 3.184 4.234 0.00 0.00 +0.028 C BRANCH 87 88 ATOM 88 C LIG 1 -5.218 4.040 3.052 0.00 0.00 +0.156 C BRANCH 88 89 ATOM 89 O LIG 1 -6.636 4.151 3.029 0.00 0.00 -0.395 OA ATOM 90 H LIG 1 -6.868 4.562 2.177 0.00 0.00 +0.209 HD ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 91 ATOM 91 C LIG 1 -0.997 -1.325 -0.090 0.00 0.00 +0.141 C ATOM 92 C LIG 1 -1.247 -1.565 1.394 0.00 0.00 +0.040 C BRANCH 91 93 ATOM 93 O LIG 1 -2.258 -1.398 -0.769 0.00 0.00 -0.390 OA ATOM 94 H LIG 1 -2.181 -2.108 -1.436 0.00 0.00 +0.210 HD ENDBRANCH 91 93 ENDBRANCH 1 91 TORSDOF 43