REMARK Name = BDB015313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.140 0.625 -0.498 0.00 0.00 +0.059 A ATOM 2 C LIG 1 -0.319 -0.627 -1.101 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.544 -1.291 -0.993 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.608 -0.721 -0.278 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.433 0.532 0.320 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.203 1.198 0.214 0.00 0.00 +0.016 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.880 -1.496 -0.213 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.821 -1.141 0.731 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.671 -0.368 1.366 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.066 -2.433 -0.988 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.074 -1.869 0.798 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.989 -1.639 -0.433 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -8.316 -1.272 0.063 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -8.536 0.113 -0.065 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -7.886 0.957 0.564 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -8.329 -1.764 1.448 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -6.937 -1.494 1.999 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -9.492 -1.337 2.348 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -10.719 -1.771 1.900 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -10.779 -2.219 0.991 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -9.329 -0.763 3.421 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -11.928 -1.722 2.715 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -13.110 -2.156 1.867 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -13.627 -3.465 1.928 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -14.697 -3.826 1.092 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -15.246 -2.906 0.202 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -14.730 -1.615 0.133 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -13.114 -4.474 2.929 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -11.797 -4.083 3.593 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -13.668 -1.246 0.957 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -11.804 -2.606 3.971 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.671 0.511 -1.038 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -9.246 0.690 -2.534 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -10.396 1.310 -3.362 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.019 1.616 -2.671 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -8.940 -0.675 -3.180 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -10.187 1.758 -0.452 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -9.527 2.295 0.101 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -11.529 2.022 -0.338 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -12.392 1.304 -0.839 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -11.869 3.282 0.486 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -11.774 2.944 1.970 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -13.242 3.737 0.182 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -13.812 2.890 0.066 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -13.287 4.488 -1.067 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 1.153 1.365 -0.573 0.00 0.00 +0.344 C ATOM 47 O LIG 1 1.375 2.403 0.033 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 2.007 0.695 -1.430 0.00 0.00 -0.422 OA BRANCH 48 56 ATOM 49 C LIG 1 8.029 -0.189 1.294 0.00 0.00 +0.237 C ATOM 50 N LIG 1 7.622 0.730 0.336 0.00 0.00 -0.284 N ATOM 51 C LIG 1 8.353 1.035 -0.918 0.00 0.00 +0.167 C ATOM 52 C LIG 1 7.538 1.867 -1.943 0.00 0.00 +0.067 C ATOM 53 C LIG 1 6.057 1.606 -1.841 0.00 0.00 -0.040 A ATOM 54 C LIG 1 5.511 1.469 -0.550 0.00 0.00 -0.023 A ATOM 55 C LIG 1 4.148 1.216 -0.390 0.00 0.00 +0.051 A ATOM 56 C LIG 1 3.346 1.106 -1.523 0.00 0.00 +0.132 A ATOM 57 C LIG 1 3.875 1.252 -2.806 0.00 0.00 +0.046 A ATOM 58 C LIG 1 5.233 1.522 -2.967 0.00 0.00 +0.007 A ATOM 59 C LIG 1 6.456 1.556 0.624 0.00 0.00 +0.144 C ATOM 60 O LIG 1 7.530 -0.216 2.426 0.00 0.00 -0.274 OA BRANCH 51 61 ATOM 61 C LIG 1 9.642 1.831 -0.607 0.00 0.00 +0.234 C ATOM 62 N LIG 1 10.617 1.716 -1.577 0.00 0.00 -0.307 N ATOM 63 H LIG 1 10.509 1.049 -2.326 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 9.756 2.547 0.383 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 11.948 2.289 -1.396 0.00 0.00 +0.103 C ATOM 66 C LIG 1 12.985 1.516 -2.204 0.00 0.00 -0.024 A ATOM 67 C LIG 1 13.981 2.174 -2.951 0.00 0.00 -0.042 A ATOM 68 C LIG 1 14.929 1.422 -3.666 0.00 0.00 +0.004 A ATOM 69 C LIG 1 14.916 0.028 -3.615 0.00 0.00 +0.000 A ATOM 70 C LIG 1 13.959 -0.626 -2.848 0.00 0.00 +0.000 A ATOM 71 C LIG 1 14.036 3.680 -3.030 0.00 0.00 +0.035 C ATOM 72 C LIG 1 13.311 4.358 -1.873 0.00 0.00 +0.007 C ATOM 73 C LIG 1 13.008 0.110 -2.145 0.00 0.00 +0.006 A ATOM 74 C LIG 1 11.905 3.784 -1.749 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 51 61 BRANCH 49 75 ATOM 75 C LIG 1 9.112 -1.237 0.930 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 8.525 -2.658 0.650 0.00 0.00 -0.011 C ATOM 77 C LIG 1 7.554 -2.609 -0.546 0.00 0.00 +0.013 C ATOM 78 C LIG 1 7.775 -3.263 1.853 0.00 0.00 +0.013 C ATOM 79 C LIG 1 9.679 -3.616 0.279 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 81 ATOM 80 C LIG 1 11.196 -0.477 1.997 0.00 0.00 +0.230 C ATOM 81 N LIG 1 10.044 -1.232 2.057 0.00 0.00 -0.302 N ATOM 82 H LIG 1 9.628 -1.349 2.974 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 11.659 -0.071 0.932 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 11.879 -0.238 3.358 0.00 0.00 +0.137 C ATOM 85 C LIG 1 12.658 1.077 3.350 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 13.748 -1.745 2.808 0.00 0.00 +0.101 C ATOM 87 N LIG 1 12.696 -1.410 3.765 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 13.131 -1.205 4.664 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 75 81 ENDBRANCH 49 75 ENDBRANCH 48 56 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19