REMARK Name = BDB053242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 -0.936 7.671 0.00 0.00 +0.024 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.814 0.489 8.146 0.00 0.00 +0.145 C BRANCH 2 3 ATOM 3 N LIG 1 1.298 1.329 7.083 0.00 0.00 -0.251 N ATOM 4 N LIG 1 0.078 1.103 6.574 0.00 0.00 -0.065 NA ATOM 5 N LIG 1 -0.048 1.862 5.494 0.00 0.00 -0.132 NA ATOM 6 C LIG 1 1.097 2.608 5.343 0.00 0.00 +0.107 A ATOM 7 C LIG 1 1.946 2.309 6.396 0.00 0.00 +0.135 A BRANCH 6 8 ATOM 8 C LIG 1 1.367 3.526 4.176 0.00 0.00 +0.155 C BRANCH 8 9 ATOM 9 C LIG 1 0.177 3.475 3.230 0.00 0.00 -0.021 A ATOM 10 C LIG 1 0.200 2.791 2.001 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.917 2.779 1.160 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.079 3.445 1.533 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.123 4.139 2.739 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.006 4.156 3.577 0.00 0.00 +0.006 A ENDBRANCH 8 9 BRANCH 8 15 ATOM 15 N LIG 1 2.618 3.073 3.588 0.00 0.00 -0.301 N ATOM 16 H LIG 1 2.687 2.107 3.312 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 3.582 3.941 3.128 0.00 0.00 +0.234 C ATOM 18 O LIG 1 3.478 5.163 3.190 0.00 0.00 -0.274 OA BRANCH 17 19 ATOM 19 C LIG 1 4.921 3.243 2.813 0.00 0.00 +0.162 C ATOM 20 N LIG 1 5.038 1.885 2.242 0.00 0.00 -0.285 N ATOM 21 C LIG 1 6.492 1.667 2.240 0.00 0.00 +0.077 C ATOM 22 C LIG 1 7.147 0.408 1.693 0.00 0.00 +0.022 C ATOM 23 C LIG 1 6.648 -0.893 2.307 0.00 0.00 +0.002 C ATOM 24 C LIG 1 5.139 -1.075 2.388 0.00 0.00 +0.002 C ATOM 25 C LIG 1 4.381 -0.978 1.069 0.00 0.00 +0.032 C ATOM 26 C LIG 1 4.327 0.346 0.296 0.00 0.00 +0.159 C ATOM 27 C LIG 1 7.011 2.978 1.619 0.00 0.00 +0.025 C ATOM 28 C LIG 1 4.231 1.648 1.123 0.00 0.00 +0.237 C ATOM 29 O LIG 1 3.423 2.505 0.748 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 5.968 4.042 2.035 0.00 0.00 +0.034 C BRANCH 26 31 ATOM 31 N LIG 1 5.310 0.502 -0.779 0.00 0.00 -0.302 N ATOM 32 H LIG 1 5.924 1.306 -0.728 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 5.379 -0.065 -2.014 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.247 0.367 -2.783 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 4.364 -1.118 -2.479 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 N LIG 1 3.705 -0.494 -3.639 0.00 0.00 -0.304 N ATOM 37 H LIG 1 4.332 -0.025 -4.288 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 2.560 -0.921 -4.244 0.00 0.00 +0.211 C ATOM 39 O LIG 1 2.401 -0.736 -5.448 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 1.545 -1.628 -3.396 0.00 0.00 +0.109 C ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 5.089 -2.401 -2.928 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 5.631 -3.213 -1.794 0.00 0.00 -0.020 A ATOM 43 C LIG 1 4.918 -4.166 -0.997 0.00 0.00 +0.003 A ATOM 44 C LIG 1 5.807 -4.656 -0.038 0.00 0.00 +0.047 A ATOM 45 C LIG 1 5.432 -5.588 0.936 0.00 0.00 +0.026 A ATOM 46 C LIG 1 4.109 -6.036 0.930 0.00 0.00 +0.002 A ATOM 47 C LIG 1 3.200 -5.575 -0.020 0.00 0.00 +0.001 A ATOM 48 N LIG 1 7.022 -4.058 -0.272 0.00 0.00 -0.360 N ATOM 49 H LIG 1 7.861 -4.237 0.262 0.00 0.00 +0.165 HD ATOM 50 C LIG 1 3.592 -4.645 -0.989 0.00 0.00 +0.010 A ATOM 51 C LIG 1 6.926 -3.179 -1.316 0.00 0.00 +0.087 A ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 33 35 ENDBRANCH 26 31 ENDBRANCH 17 19 ENDBRANCH 8 15 ENDBRANCH 6 8 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 52 ATOM 52 C LIG 1 3.378 -1.014 6.784 0.00 0.00 +0.006 C BRANCH 52 53 ATOM 53 C LIG 1 3.399 -2.252 5.870 0.00 0.00 +0.035 C BRANCH 53 57 ATOM 54 C LIG 1 0.384 -2.494 2.754 0.00 0.00 -0.047 A ATOM 55 C LIG 1 0.757 -1.252 3.272 0.00 0.00 +0.004 A ATOM 56 C LIG 1 1.743 -1.161 4.253 0.00 0.00 +0.004 A ATOM 57 C LIG 1 2.359 -2.306 4.770 0.00 0.00 -0.047 A ATOM 58 C LIG 1 2.011 -3.547 4.217 0.00 0.00 +0.004 A ATOM 59 C LIG 1 1.036 -3.641 3.217 0.00 0.00 +0.004 A BRANCH 54 60 ATOM 60 C LIG 1 -0.693 -2.572 1.703 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 -0.102 -2.458 0.297 0.00 0.00 +0.006 C BRANCH 61 62 ATOM 62 C LIG 1 -1.167 -2.316 -0.792 0.00 0.00 +0.024 C BRANCH 62 63 ATOM 63 C LIG 1 -1.898 -0.968 -0.742 0.00 0.00 +0.145 C BRANCH 63 67 ATOM 64 C LIG 1 -3.396 -0.485 -3.969 0.00 0.00 +0.107 A ATOM 65 N LIG 1 -3.333 0.780 -3.437 0.00 0.00 -0.132 NA ATOM 66 N LIG 1 -2.844 0.692 -2.208 0.00 0.00 -0.065 NA ATOM 67 N LIG 1 -2.581 -0.603 -1.966 0.00 0.00 -0.251 N ATOM 68 C LIG 1 -2.968 -1.385 -3.011 0.00 0.00 +0.135 A BRANCH 64 69 ATOM 69 C LIG 1 -3.795 -0.755 -5.386 0.00 0.00 +0.155 C BRANCH 69 70 ATOM 70 C LIG 1 -2.548 -0.447 -6.202 0.00 0.00 -0.021 A ATOM 71 C LIG 1 -2.099 0.875 -6.387 0.00 0.00 +0.006 A ATOM 72 C LIG 1 -0.943 1.143 -7.119 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -0.224 0.095 -7.688 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -0.658 -1.220 -7.525 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -1.815 -1.491 -6.792 0.00 0.00 +0.006 A ENDBRANCH 69 70 BRANCH 69 77 ATOM 76 C LIG 1 -6.226 -0.416 -5.672 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -4.934 0.012 -5.856 0.00 0.00 -0.301 N ATOM 78 H LIG 1 -4.837 0.277 -6.826 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -6.944 -0.540 -6.669 0.00 0.00 -0.274 OA BRANCH 76 90 ATOM 80 C LIG 1 -6.230 2.358 -2.220 0.00 0.00 +0.159 C ATOM 81 C LIG 1 -6.638 1.396 -3.344 0.00 0.00 +0.237 C ATOM 82 O LIG 1 -7.046 1.843 -4.420 0.00 0.00 -0.274 OA ATOM 83 N LIG 1 -6.464 0.024 -3.109 0.00 0.00 -0.285 N ATOM 84 C LIG 1 -7.142 -0.650 -1.999 0.00 0.00 +0.077 C ATOM 85 C LIG 1 -8.431 -1.210 -2.633 0.00 0.00 +0.025 C ATOM 86 C LIG 1 -8.160 -1.228 -4.146 0.00 0.00 +0.034 C ATOM 87 C LIG 1 -7.302 -0.004 -0.618 0.00 0.00 +0.022 C ATOM 88 C LIG 1 -8.456 0.971 -0.381 0.00 0.00 +0.002 C ATOM 89 C LIG 1 -8.663 2.105 -1.375 0.00 0.00 +0.002 C ATOM 90 C LIG 1 -6.684 -0.852 -4.266 0.00 0.00 +0.162 C ATOM 91 C LIG 1 -7.460 3.019 -1.590 0.00 0.00 +0.032 C BRANCH 80 93 ATOM 92 C LIG 1 -4.536 4.181 -2.066 0.00 0.00 +0.230 C ATOM 93 N LIG 1 -5.349 3.358 -2.809 0.00 0.00 -0.303 N ATOM 94 H LIG 1 -5.303 3.448 -3.822 0.00 0.00 +0.149 HD ATOM 95 O LIG 1 -4.569 4.221 -0.839 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 C LIG 1 -3.538 4.989 -2.923 0.00 0.00 +0.137 C ATOM 97 C LIG 1 -2.830 6.070 -2.109 0.00 0.00 +0.034 C BRANCH 96 99 ATOM 98 C LIG 1 -5.194 6.507 -3.942 0.00 0.00 +0.101 C ATOM 99 N LIG 1 -4.169 5.495 -4.170 0.00 0.00 -0.309 NA ATOM 100 H LIG 1 -3.438 5.898 -4.756 0.00 0.00 +0.122 HD ENDBRANCH 96 99 ENDBRANCH 92 96 ENDBRANCH 80 93 ENDBRANCH 76 90 ENDBRANCH 69 77 ENDBRANCH 64 69 ENDBRANCH 63 67 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 54 60 ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 26