REMARK Name = BDB015302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.810 -2.374 -0.963 0.00 0.00 +0.148 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.421 -1.802 -0.773 0.00 0.00 -0.030 A ATOM 3 C LIG 1 0.376 -1.476 -1.880 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.695 -1.038 -1.704 0.00 0.00 +0.013 A ATOM 5 C LIG 1 2.234 -0.899 -0.419 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.429 -1.200 0.686 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.118 -1.654 0.513 0.00 0.00 +0.006 A BRANCH 5 8 ATOM 8 C LIG 1 3.655 -0.505 -0.172 0.00 0.00 +0.244 C ATOM 9 N LIG 1 4.322 0.106 -1.211 0.00 0.00 -0.307 N ATOM 10 H LIG 1 3.768 0.479 -1.969 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.178 -0.749 0.911 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 5.685 0.603 -1.118 0.00 0.00 +0.093 C ATOM 13 C LIG 1 6.767 -0.373 -0.620 0.00 0.00 +0.131 C ATOM 14 N LIG 1 7.785 0.471 0.018 0.00 0.00 -0.287 N ATOM 15 C LIG 1 8.535 -0.001 1.095 0.00 0.00 +0.237 C ATOM 16 O LIG 1 8.832 0.736 2.034 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 7.390 1.881 -0.106 0.00 0.00 +0.164 C ATOM 18 C LIG 1 5.861 1.810 -0.198 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 7.868 3.033 0.802 0.00 0.00 +0.234 C ATOM 20 N LIG 1 9.170 3.436 0.765 0.00 0.00 -0.307 N ATOM 21 H LIG 1 9.360 4.219 1.380 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 7.078 3.696 1.481 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 10.305 2.881 0.028 0.00 0.00 +0.103 C ATOM 24 C LIG 1 11.610 3.143 0.775 0.00 0.00 -0.024 A ATOM 25 C LIG 1 12.772 3.587 0.112 0.00 0.00 -0.042 A ATOM 26 C LIG 1 13.946 3.820 0.845 0.00 0.00 +0.004 A ATOM 27 C LIG 1 13.987 3.583 2.218 0.00 0.00 +0.000 A ATOM 28 C LIG 1 12.855 3.111 2.871 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.787 3.845 -1.372 0.00 0.00 +0.035 C ATOM 30 C LIG 1 11.636 3.154 -2.100 0.00 0.00 +0.007 C ATOM 31 C LIG 1 11.680 2.880 2.155 0.00 0.00 +0.006 A ATOM 32 C LIG 1 10.324 3.464 -1.396 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 8.882 -1.535 1.110 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 9.802 -2.036 2.281 0.00 0.00 -0.011 C ATOM 35 C LIG 1 9.991 -3.568 2.168 0.00 0.00 +0.013 C ATOM 36 C LIG 1 11.196 -1.387 2.293 0.00 0.00 +0.013 C ATOM 37 C LIG 1 9.125 -1.784 3.646 0.00 0.00 +0.013 C ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 N LIG 1 9.285 -2.043 -0.205 0.00 0.00 -0.302 N ATOM 39 H LIG 1 8.919 -2.937 -0.520 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 10.361 -1.573 -0.930 0.00 0.00 +0.230 C ATOM 41 O LIG 1 10.932 -0.514 -0.694 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 10.819 -2.558 -2.033 0.00 0.00 +0.137 C ATOM 43 C LIG 1 11.844 -1.931 -2.977 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 9.647 -3.180 -2.705 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 9.975 -3.998 -3.225 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 8.993 -2.284 -3.654 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 33 38 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 N LIG 1 -2.773 -1.436 -1.556 0.00 0.00 -0.267 N ATOM 48 C LIG 1 -2.948 -1.461 -2.939 0.00 0.00 +0.217 C ATOM 49 O LIG 1 -2.400 -2.287 -3.672 0.00 0.00 -0.276 OA ATOM 50 C LIG 1 -3.808 -0.380 -3.560 0.00 0.00 +0.109 C BRANCH 47 58 ATOM 51 C LIG 1 -9.699 -0.778 1.113 0.00 0.00 +0.237 C ATOM 52 N LIG 1 -8.353 -0.409 1.007 0.00 0.00 -0.284 N ATOM 53 C LIG 1 -7.955 0.848 1.663 0.00 0.00 +0.167 C ATOM 54 C LIG 1 -6.527 0.740 2.206 0.00 0.00 +0.067 C ATOM 55 C LIG 1 -5.555 0.213 1.185 0.00 0.00 -0.040 A ATOM 56 C LIG 1 -6.015 -0.562 0.111 0.00 0.00 -0.025 A ATOM 57 C LIG 1 -5.087 -1.070 -0.815 0.00 0.00 +0.029 A ATOM 58 C LIG 1 -3.712 -0.846 -0.661 0.00 0.00 +0.037 A ATOM 59 C LIG 1 -3.269 -0.103 0.437 0.00 0.00 +0.024 A ATOM 60 C LIG 1 -4.182 0.435 1.346 0.00 0.00 +0.006 A ATOM 61 C LIG 1 -7.482 -0.883 -0.071 0.00 0.00 +0.144 C ATOM 62 O LIG 1 -10.408 -0.311 2.011 0.00 0.00 -0.274 OA BRANCH 53 63 ATOM 63 C LIG 1 -8.163 2.049 0.698 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -7.805 3.278 1.213 0.00 0.00 -0.307 N ATOM 65 H LIG 1 -7.621 3.356 2.205 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 -8.633 1.903 -0.429 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -7.993 4.537 0.505 0.00 0.00 +0.103 C ATOM 68 C LIG 1 -9.445 4.981 0.427 0.00 0.00 -0.024 A ATOM 69 C LIG 1 -9.939 5.635 -0.720 0.00 0.00 -0.042 A ATOM 70 C LIG 1 -11.266 6.093 -0.742 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -12.089 5.936 0.369 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -11.606 5.310 1.515 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -9.088 5.813 -1.952 0.00 0.00 +0.035 C ATOM 74 C LIG 1 -7.594 5.812 -1.642 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -10.293 4.838 1.542 0.00 0.00 +0.006 A ATOM 76 C LIG 1 -7.230 4.574 -0.832 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 53 63 BRANCH 51 77 ATOM 77 C LIG 1 -10.239 -1.875 0.148 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 -11.782 -1.819 -0.136 0.00 0.00 -0.011 C ATOM 79 C LIG 1 -12.161 -0.425 -0.677 0.00 0.00 +0.013 C ATOM 80 C LIG 1 -12.131 -2.849 -1.238 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -12.653 -2.138 1.095 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 83 ATOM 82 C LIG 1 -9.211 -4.152 -0.044 0.00 0.00 +0.230 C ATOM 83 N LIG 1 -9.828 -3.166 0.699 0.00 0.00 -0.302 N ATOM 84 H LIG 1 -10.146 -3.444 1.627 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 -8.874 -3.998 -1.214 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 -8.915 -5.435 0.774 0.00 0.00 +0.137 C ATOM 87 C LIG 1 -8.583 -6.589 -0.172 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 -9.806 -6.738 2.649 0.00 0.00 +0.101 C ATOM 89 N LIG 1 -10.083 -5.715 1.646 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 -10.860 -6.020 1.054 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 77 83 ENDBRANCH 51 77 ENDBRANCH 47 58 ENDBRANCH 1 47 TORSDOF 19