REMARK Name = BDB060220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.182 -1.746 -1.099 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.679 -0.383 0.326 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.482 -1.041 0.159 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.346 -0.623 0.584 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.701 -0.675 -0.304 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.641 0.785 1.343 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 3.731 0.769 2.657 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.014 1.216 1.567 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.542 1.439 0.729 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.196 0.323 3.667 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.263 0.924 2.526 0.00 0.00 +0.161 C BRANCH 11 13 ATOM 12 C LIG 1 6.894 -0.323 1.126 0.00 0.00 +0.234 C ATOM 13 N LIG 1 5.667 0.289 1.265 0.00 0.00 -0.302 N ATOM 14 H LIG 1 4.935 0.002 0.622 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 7.749 -0.323 2.012 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 7.091 -1.062 -0.215 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 9.252 -0.210 -1.044 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.520 -1.229 -0.470 0.00 0.00 -0.302 N ATOM 19 H LIG 1 9.011 -1.834 0.185 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 8.726 0.778 -1.560 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 10.782 -0.403 -1.007 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 13.065 1.480 -3.395 0.00 0.00 +0.109 C ATOM 23 C LIG 1 12.615 0.362 -2.492 0.00 0.00 +0.211 C ATOM 24 N LIG 1 11.395 0.568 -1.904 0.00 0.00 -0.304 N ATOM 25 H LIG 1 10.818 1.359 -2.172 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 13.290 -0.648 -2.324 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 11.354 -0.346 0.421 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 11.008 0.903 1.266 0.00 0.00 -0.015 C ATOM 29 C LIG 1 11.431 0.663 2.720 0.00 0.00 +0.007 C ATOM 30 C LIG 1 11.667 2.183 0.754 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 6.353 -2.395 -0.199 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 6.795 -3.239 0.961 0.00 0.00 +0.307 C ATOM 33 O LIG 1 7.933 -3.630 1.164 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 5.793 -3.531 1.807 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 6.219 -4.035 2.535 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 5.693 2.409 2.666 0.00 0.00 +0.012 C ATOM 37 C LIG 1 5.603 3.232 1.377 0.00 0.00 +0.009 C ATOM 38 C LIG 1 7.113 2.535 3.233 0.00 0.00 +0.009 C ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 0.747 1.949 0.874 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 1.341 2.878 -0.188 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 1.835 2.142 -1.402 0.00 0.00 +0.305 C ATOM 42 O LIG 1 1.146 1.621 -2.261 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 3.177 2.017 -1.406 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 3.361 1.472 -2.204 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -1.020 -1.005 -1.722 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -1.250 -1.244 -3.055 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -0.815 -2.035 -3.517 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -1.722 -0.237 -1.060 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -2.318 -0.560 -3.757 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -3.627 -1.339 -3.659 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -4.284 -1.200 -2.461 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -3.827 -0.708 -1.688 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -4.034 -2.051 -4.574 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -5.553 -1.861 -2.195 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -6.302 -1.042 -1.127 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -7.673 -1.012 -1.303 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -7.996 -1.098 -2.257 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -5.726 -0.511 -0.180 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -8.565 -0.274 -0.399 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 -8.424 1.249 -0.662 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -9.238 2.065 0.100 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -9.565 1.697 0.988 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -7.718 1.707 -1.563 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -8.999 3.507 0.122 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -8.161 3.771 1.388 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -8.216 3.055 2.388 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -7.398 4.903 1.379 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -7.065 5.284 0.502 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -6.782 5.010 2.177 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -10.303 4.316 0.198 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -10.980 4.550 -1.167 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -11.475 3.260 -1.824 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -12.155 5.519 -1.000 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 -8.428 -0.658 1.089 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 -8.480 -2.150 1.341 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -7.335 -2.833 1.774 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -7.368 -4.212 1.982 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -8.548 -4.923 1.765 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -9.694 -4.254 1.340 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -9.663 -2.874 1.131 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 -5.336 -3.300 -1.703 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 -6.591 -4.163 -1.857 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 -6.374 -5.555 -1.332 0.00 0.00 +0.305 C ATOM 84 O LIG 1 -5.415 -5.976 -0.710 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -7.413 -6.367 -1.618 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -7.165 -7.221 -1.204 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 -0.132 -3.233 -0.868 0.00 0.00 +0.141 C ATOM 88 C LIG 1 1.142 -4.050 -0.667 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 O LIG 1 -0.960 -3.411 0.284 0.00 0.00 -0.390 OA ATOM 90 H LIG 1 -0.520 -2.956 1.025 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 38