REMARK Name = BDB015301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.086 0.483 0.014 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.333 -0.612 -0.436 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.056 -0.609 -0.330 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -1.704 0.504 0.215 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.965 1.611 0.643 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.425 1.599 0.545 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.182 0.542 0.341 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.780 -0.669 0.643 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.168 -1.362 1.060 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.798 1.591 0.207 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.169 -0.708 1.061 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.171 -0.147 0.032 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -7.378 -0.948 0.182 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -8.525 -0.936 -0.575 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -9.428 -1.721 -0.256 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -7.182 -1.970 1.222 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.666 -2.138 1.275 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.750 -1.536 2.596 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -9.024 -1.020 2.551 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.467 -0.938 1.643 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.146 -1.727 3.649 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.705 -0.510 3.728 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -11.205 -0.320 3.544 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -11.892 0.395 4.553 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -13.274 0.600 4.464 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -13.980 0.113 3.366 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -13.317 -0.607 2.374 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.125 0.862 5.762 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.756 1.441 5.398 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.942 -0.835 2.468 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -9.103 0.845 4.143 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.675 0.034 -1.807 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -8.974 1.566 -1.556 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -10.040 2.164 -2.516 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -7.705 2.402 -1.840 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -9.436 1.840 -0.115 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -9.569 -0.632 -2.779 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -9.122 -1.260 -3.437 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -10.925 -0.830 -2.565 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -11.523 -0.385 -1.589 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -11.627 -1.712 -3.635 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -11.336 -1.241 -5.061 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -13.081 -1.841 -3.349 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -13.165 -1.980 -2.336 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -13.858 -0.653 -3.692 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 2.591 0.462 -0.135 0.00 0.00 +0.136 C BRANCH 46 47 ATOM 47 N LIG 1 2.934 0.942 -1.470 0.00 0.00 -0.340 N ATOM 48 H LIG 1 2.438 1.797 -1.713 0.00 0.00 +0.146 HD BRANCH 47 56 ATOM 49 C LIG 1 9.975 -1.094 -0.777 0.00 0.00 +0.237 C ATOM 50 N LIG 1 8.927 -0.440 -1.421 0.00 0.00 -0.284 N ATOM 51 C LIG 1 9.309 0.536 -2.480 0.00 0.00 +0.167 C ATOM 52 C LIG 1 8.249 0.750 -3.574 0.00 0.00 +0.067 C ATOM 53 C LIG 1 6.866 0.861 -2.996 0.00 0.00 -0.040 A ATOM 54 C LIG 1 6.537 0.041 -1.915 0.00 0.00 -0.025 A ATOM 55 C LIG 1 5.238 0.078 -1.385 0.00 0.00 +0.028 A ATOM 56 C LIG 1 4.261 0.940 -1.900 0.00 0.00 +0.028 A ATOM 57 C LIG 1 4.608 1.722 -3.010 0.00 0.00 +0.023 A ATOM 58 C LIG 1 5.899 1.700 -3.544 0.00 0.00 +0.006 A ATOM 59 C LIG 1 7.552 -0.938 -1.395 0.00 0.00 +0.144 C ATOM 60 O LIG 1 11.147 -0.749 -0.959 0.00 0.00 -0.274 OA BRANCH 51 61 ATOM 61 C LIG 1 9.690 1.902 -1.872 0.00 0.00 +0.234 C ATOM 62 N LIG 1 9.013 2.231 -0.724 0.00 0.00 -0.307 N ATOM 63 H LIG 1 8.491 1.496 -0.267 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 10.440 2.683 -2.454 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 9.331 3.417 0.047 0.00 0.00 +0.103 C ATOM 66 C LIG 1 8.111 4.048 0.700 0.00 0.00 -0.024 A ATOM 67 C LIG 1 8.340 5.015 1.702 0.00 0.00 -0.042 A ATOM 68 C LIG 1 7.262 5.674 2.299 0.00 0.00 +0.004 A ATOM 69 C LIG 1 5.957 5.377 1.913 0.00 0.00 +0.000 A ATOM 70 C LIG 1 5.725 4.437 0.912 0.00 0.00 +0.000 A ATOM 71 C LIG 1 9.767 5.373 2.041 0.00 0.00 +0.035 C ATOM 72 C LIG 1 10.628 4.120 2.182 0.00 0.00 +0.007 C ATOM 73 C LIG 1 6.794 3.779 0.302 0.00 0.00 +0.006 A ATOM 74 C LIG 1 10.376 3.046 1.116 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 51 61 BRANCH 49 75 ATOM 75 C LIG 1 9.675 -2.299 0.161 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 9.850 -1.982 1.679 0.00 0.00 -0.011 C ATOM 77 C LIG 1 9.611 -3.272 2.502 0.00 0.00 +0.013 C ATOM 78 C LIG 1 8.799 -0.945 2.121 0.00 0.00 +0.013 C ATOM 79 C LIG 1 11.246 -1.441 2.030 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 81 ATOM 80 C LIG 1 10.209 -4.200 -1.304 0.00 0.00 +0.230 C ATOM 81 N LIG 1 10.598 -3.341 -0.294 0.00 0.00 -0.302 N ATOM 82 H LIG 1 11.582 -3.088 -0.275 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 9.052 -4.261 -1.717 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 11.358 -5.051 -1.882 0.00 0.00 +0.137 C ATOM 85 C LIG 1 12.057 -4.256 -2.981 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 10.491 -7.269 -1.413 0.00 0.00 +0.101 C ATOM 87 N LIG 1 10.844 -6.311 -2.456 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 9.993 -6.089 -2.983 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 75 81 ENDBRANCH 49 75 ENDBRANCH 47 56 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19