REMARK Name = BDB054982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.931 0.216 -1.056 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.124 0.636 0.187 0.00 0.00 +0.010 C BRANCH 2 3 ATOM 3 C LIG 1 -1.242 1.236 -0.164 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 -2.323 0.216 -0.507 0.00 0.00 +0.216 C ATOM 5 N LIG 1 -3.586 0.741 -0.859 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -4.678 -0.222 -1.060 0.00 0.00 +0.139 C ATOM 7 C LIG 1 -5.664 -0.270 0.121 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.057 0.105 -0.422 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -7.920 -0.756 -0.627 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.273 1.424 -0.751 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.401 2.542 -0.379 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -7.344 3.756 -0.372 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -8.441 3.377 -1.352 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -5.214 2.701 -1.345 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -8.617 1.874 -1.114 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.885 2.174 -0.781 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -2.097 -0.993 -0.480 0.00 0.00 -0.276 OA BRANCH 7 18 ATOM 18 N LIG 1 -5.784 -1.589 0.748 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -5.955 -2.363 0.110 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -6.391 -1.668 1.995 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -6.606 -0.664 2.680 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -6.800 -3.102 2.427 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -7.930 -3.616 1.542 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 24 N LIG 1 -7.297 -3.108 3.823 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -7.887 -2.279 3.950 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -6.194 -3.028 4.779 0.00 0.00 +0.101 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 7 18 BRANCH 15 27 ATOM 27 C LIG 1 -9.183 1.220 -2.391 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -10.376 0.554 -2.339 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -10.656 0.152 -3.224 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -8.604 1.290 -3.478 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -11.095 0.093 -1.153 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 -11.764 -1.255 -1.431 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -10.969 -2.319 -1.898 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -11.520 -3.577 -2.151 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -12.878 -3.796 -1.929 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -13.680 -2.760 -1.460 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -13.128 -1.499 -1.210 0.00 0.00 +0.006 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -12.016 1.192 -0.622 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -12.147 1.378 0.767 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -13.014 2.342 1.277 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -13.766 3.132 0.408 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -13.652 2.964 -0.972 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -12.784 1.999 -1.486 0.00 0.00 +0.006 A ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 15 27 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 2.433 0.054 -0.779 0.00 0.00 +0.096 C BRANCH 44 55 ATOM 45 C LIG 1 5.784 0.071 1.108 0.00 0.00 +0.176 C ATOM 46 C LIG 1 6.720 -0.757 2.019 0.00 0.00 +0.238 C ATOM 47 O LIG 1 6.978 -0.323 3.149 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 7.500 -1.773 1.437 0.00 0.00 -0.285 N ATOM 49 C LIG 1 6.929 -3.127 1.399 0.00 0.00 +0.078 C ATOM 50 C LIG 1 8.153 -4.027 1.207 0.00 0.00 +0.025 C ATOM 51 C LIG 1 9.156 -3.401 2.154 0.00 0.00 +0.034 C ATOM 52 C LIG 1 5.878 -3.430 0.337 0.00 0.00 +0.041 C ATOM 53 C LIG 1 4.512 -2.825 0.661 0.00 0.00 +0.109 C ATOM 54 N LIG 1 4.197 -1.562 -0.005 0.00 0.00 -0.299 N ATOM 55 C LIG 1 2.825 -1.242 -0.082 0.00 0.00 +0.216 C ATOM 56 O LIG 1 1.967 -1.985 0.396 0.00 0.00 -0.276 OA ATOM 57 C LIG 1 8.888 -1.901 1.990 0.00 0.00 +0.162 C ATOM 58 C LIG 1 5.281 -0.584 -0.191 0.00 0.00 +0.139 C BRANCH 45 60 ATOM 59 C LIG 1 5.940 2.460 0.457 0.00 0.00 +0.230 C ATOM 60 N LIG 1 6.564 1.298 0.834 0.00 0.00 -0.301 N ATOM 61 H LIG 1 7.399 1.420 1.401 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 4.734 2.500 0.216 0.00 0.00 -0.274 OA BRANCH 59 63 ATOM 63 C LIG 1 6.801 3.745 0.354 0.00 0.00 +0.137 C ATOM 64 C LIG 1 8.296 3.589 0.602 0.00 0.00 +0.034 C BRANCH 63 66 ATOM 65 C LIG 1 6.227 4.638 2.593 0.00 0.00 +0.101 C ATOM 66 N LIG 1 6.177 4.830 1.147 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 5.191 4.874 0.867 0.00 0.00 +0.122 HD ENDBRANCH 63 66 ENDBRANCH 59 63 ENDBRANCH 45 60 BRANCH 57 68 ATOM 68 C LIG 1 9.983 -1.251 1.121 0.00 0.00 +0.234 C ATOM 69 N LIG 1 9.498 -0.508 0.064 0.00 0.00 -0.303 N ATOM 70 H LIG 1 8.568 -0.797 -0.212 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 11.176 -1.368 1.402 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 10.334 -0.000 -1.021 0.00 0.00 +0.134 C BRANCH 72 73 ATOM 73 C LIG 1 10.896 -1.161 -1.847 0.00 0.00 -0.023 A ATOM 74 C LIG 1 12.106 -1.778 -1.502 0.00 0.00 +0.006 A ATOM 75 C LIG 1 12.599 -2.850 -2.246 0.00 0.00 +0.000 A ATOM 76 C LIG 1 11.898 -3.317 -3.349 0.00 0.00 +0.000 A ATOM 77 C LIG 1 10.685 -2.727 -3.701 0.00 0.00 +0.000 A ATOM 78 C LIG 1 10.180 -1.664 -2.947 0.00 0.00 +0.006 A ENDBRANCH 72 73 BRANCH 72 79 ATOM 79 C LIG 1 11.323 1.119 -0.683 0.00 0.00 -0.023 A ATOM 80 C LIG 1 11.491 1.647 0.606 0.00 0.00 +0.006 A ATOM 81 C LIG 1 12.393 2.687 0.852 0.00 0.00 +0.000 A ATOM 82 C LIG 1 13.132 3.237 -0.192 0.00 0.00 +0.000 A ATOM 83 C LIG 1 12.970 2.745 -1.482 0.00 0.00 +0.000 A ATOM 84 C LIG 1 12.067 1.705 -1.727 0.00 0.00 +0.006 A ENDBRANCH 72 79 ENDBRANCH 69 72 ENDBRANCH 57 68 ENDBRANCH 44 55 ENDBRANCH 1 44 TORSDOF 19