REMARK Name = BDB006017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.790 -4.485 2.197 0.00 0.00 +0.040 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.586 -1.514 0.755 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.612 -2.047 -0.095 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.694 -2.992 0.373 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.743 -3.427 1.701 0.00 0.00 -0.047 A ATOM 6 C LIG 1 -2.711 -2.883 2.554 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -3.626 -1.936 2.083 0.00 0.00 +0.023 A BRANCH 2 19 ATOM 8 C LIG 1 -7.711 -1.030 -1.098 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -9.191 -0.627 -0.936 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -9.930 -0.587 -1.929 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -9.668 -0.313 0.315 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -8.938 -0.270 1.580 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -10.027 -0.487 2.657 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -11.320 -0.785 1.901 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -8.215 1.057 1.864 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -7.348 1.658 0.759 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -6.414 0.744 0.108 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -5.370 0.220 0.880 0.00 0.00 +0.307 C ATOM 19 N LIG 1 -4.518 -0.616 0.198 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.375 -0.394 -0.773 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -5.256 0.494 2.072 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -11.102 -0.181 0.521 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -6.835 0.220 -1.199 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -7.737 -3.189 -2.291 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -7.654 -1.810 -2.347 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -8.155 -1.376 -3.115 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -7.547 -3.823 -1.251 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -8.015 -3.889 -3.647 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -9.351 -3.459 -4.240 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -7.145 -6.060 -4.312 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -8.063 -5.354 -3.429 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -7.785 -5.528 -2.454 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -11.577 1.283 0.410 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -12.948 1.417 0.402 0.00 0.00 -0.303 N ATOM 35 H LIG 1 -13.532 0.596 0.344 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -10.810 2.241 0.356 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -13.596 2.699 0.185 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -14.858 2.732 1.039 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -14.796 3.267 2.338 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -15.925 3.277 3.158 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -17.127 2.744 2.700 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -17.200 2.196 1.422 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -16.074 2.183 0.597 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -13.838 3.017 -1.291 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -14.319 4.294 -1.641 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -14.566 4.630 -2.974 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -14.332 3.696 -3.981 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -13.850 2.431 -3.659 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -13.604 2.093 -2.326 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 50 ATOM 50 C LIG 1 0.253 -3.978 3.202 0.00 0.00 +0.040 C BRANCH 50 51 ATOM 51 C LIG 1 1.296 -3.047 2.630 0.00 0.00 -0.047 A ATOM 52 C LIG 1 1.473 -1.768 3.174 0.00 0.00 +0.005 A ATOM 53 C LIG 1 2.481 -0.919 2.701 0.00 0.00 +0.023 A ATOM 54 C LIG 1 3.329 -1.333 1.674 0.00 0.00 +0.035 A ATOM 55 C LIG 1 3.133 -2.597 1.104 0.00 0.00 +0.023 A ATOM 56 C LIG 1 2.135 -3.451 1.584 0.00 0.00 +0.005 A BRANCH 54 57 ATOM 57 N LIG 1 4.383 -0.550 1.159 0.00 0.00 -0.269 N ATOM 58 H LIG 1 4.907 -0.974 0.415 0.00 0.00 +0.156 HD ATOM 59 C LIG 1 4.951 0.570 1.737 0.00 0.00 +0.307 C ATOM 60 N LIG 1 5.968 1.155 0.966 0.00 0.00 -0.283 N ATOM 61 C LIG 1 6.729 2.260 1.567 0.00 0.00 +0.141 C ATOM 62 C LIG 1 8.235 2.337 1.264 0.00 0.00 +0.176 C ATOM 63 C LIG 1 9.046 1.135 1.754 0.00 0.00 +0.238 C ATOM 64 O LIG 1 9.756 1.244 2.758 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 9.077 -0.015 0.987 0.00 0.00 -0.285 N ATOM 66 C LIG 1 7.967 -0.738 0.349 0.00 0.00 +0.078 C ATOM 67 C LIG 1 8.630 -2.032 -0.166 0.00 0.00 +0.025 C ATOM 68 C LIG 1 9.768 -2.274 0.810 0.00 0.00 +0.034 C ATOM 69 C LIG 1 7.242 -0.056 -0.818 0.00 0.00 +0.041 C ATOM 70 C LIG 1 10.263 -0.866 1.099 0.00 0.00 +0.162 C ATOM 71 C LIG 1 6.135 0.942 -0.465 0.00 0.00 +0.111 C ATOM 72 O LIG 1 4.657 1.007 2.845 0.00 0.00 -0.252 OA BRANCH 62 73 ATOM 73 N LIG 1 8.625 2.621 -0.125 0.00 0.00 -0.301 N ATOM 74 H LIG 1 9.365 2.027 -0.500 0.00 0.00 +0.150 HD ATOM 75 C LIG 1 8.482 3.886 -0.647 0.00 0.00 +0.230 C ATOM 76 O LIG 1 7.857 4.762 -0.045 0.00 0.00 -0.274 OA BRANCH 75 77 ATOM 77 C LIG 1 9.068 4.130 -2.067 0.00 0.00 +0.137 C ATOM 78 C LIG 1 10.282 3.283 -2.437 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 79 N LIG 1 9.321 5.583 -2.261 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 8.490 6.066 -1.903 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 10.469 6.080 -1.510 0.00 0.00 +0.101 C ENDBRANCH 77 79 ENDBRANCH 75 77 ENDBRANCH 62 73 BRANCH 70 82 ATOM 82 C LIG 1 11.278 -0.374 0.043 0.00 0.00 +0.234 C ATOM 83 N LIG 1 12.523 -0.956 0.140 0.00 0.00 -0.303 N ATOM 84 H LIG 1 12.774 -1.403 1.010 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 10.982 0.438 -0.835 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 C LIG 1 13.631 -0.492 -0.688 0.00 0.00 +0.134 C BRANCH 86 87 ATOM 87 C LIG 1 14.611 -1.634 -0.968 0.00 0.00 -0.023 A ATOM 88 C LIG 1 15.999 -1.431 -1.067 0.00 0.00 +0.006 A ATOM 89 C LIG 1 16.863 -2.488 -1.364 0.00 0.00 +0.000 A ATOM 90 C LIG 1 16.356 -3.765 -1.591 0.00 0.00 +0.000 A ATOM 91 C LIG 1 14.983 -3.985 -1.531 0.00 0.00 +0.000 A ATOM 92 C LIG 1 14.121 -2.929 -1.230 0.00 0.00 +0.006 A ENDBRANCH 86 87 BRANCH 86 93 ATOM 93 C LIG 1 14.229 0.755 -0.041 0.00 0.00 -0.023 A ATOM 94 C LIG 1 14.152 1.992 -0.703 0.00 0.00 +0.006 A ATOM 95 C LIG 1 14.670 3.147 -0.117 0.00 0.00 +0.000 A ATOM 96 C LIG 1 15.268 3.084 1.139 0.00 0.00 +0.000 A ATOM 97 C LIG 1 15.345 1.868 1.812 0.00 0.00 +0.000 A ATOM 98 C LIG 1 14.825 0.710 1.232 0.00 0.00 +0.006 A ENDBRANCH 86 93 ENDBRANCH 83 86 ENDBRANCH 70 82 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19