REMARK Name = BDB064806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.766 -0.221 0.500 0.00 0.00 +0.168 C ATOM 2 C LIG 1 1.821 0.731 -0.259 0.00 0.00 +0.234 C ATOM 3 O LIG 1 1.304 0.398 -1.333 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.413 1.919 0.277 0.00 0.00 -0.314 N ATOM 5 H LIG 1 0.766 2.406 -0.360 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 1.692 2.514 1.571 0.00 0.00 +0.104 C ATOM 7 C LIG 1 0.761 3.694 1.859 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.699 3.247 1.979 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.717 4.389 1.998 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -1.695 5.331 0.791 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -1.498 4.637 -0.568 0.00 0.00 +0.230 C ATOM 12 O LIG 1 -0.391 4.661 -1.112 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -2.491 3.990 -1.230 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -2.119 3.507 -2.042 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -3.755 3.437 -0.740 0.00 0.00 +0.159 C ATOM 16 C LIG 1 -3.454 1.960 -0.372 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -2.464 1.375 -0.828 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -4.273 1.218 0.418 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -3.934 0.246 0.469 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -5.394 1.527 1.323 0.00 0.00 +0.169 C ATOM 21 C LIG 1 -6.686 1.884 0.570 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -7.314 2.906 0.822 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -7.195 1.005 -0.347 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -8.024 1.350 -0.830 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -7.038 -0.449 -0.322 0.00 0.00 +0.159 C ATOM 26 C LIG 1 -7.261 -1.090 -1.715 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -7.796 -0.474 -2.632 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -6.889 -2.389 -1.944 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -6.991 -2.650 -2.922 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -6.101 -3.305 -1.111 0.00 0.00 +0.159 C ATOM 31 C LIG 1 -4.836 -3.780 -1.871 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -4.833 -3.900 -3.094 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 -3.720 -4.173 -1.164 0.00 0.00 -0.300 N ATOM 34 H LIG 1 -2.929 -4.322 -1.788 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.384 -3.816 0.223 0.00 0.00 +0.187 C ATOM 36 C LIG 1 -2.882 -2.356 0.226 0.00 0.00 +0.236 C ATOM 37 O LIG 1 -3.696 -1.456 0.504 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -1.664 -1.968 -0.234 0.00 0.00 -0.305 N ATOM 39 H LIG 1 -1.576 -0.949 -0.263 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -0.392 -2.682 -0.170 0.00 0.00 +0.200 C ATOM 41 C LIG 1 0.151 -2.600 1.263 0.00 0.00 +0.231 C ATOM 42 O LIG 1 -0.575 -2.327 2.227 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 1.465 -2.831 1.539 0.00 0.00 -0.303 N ATOM 44 H LIG 1 1.638 -2.821 2.539 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 2.514 -3.438 0.717 0.00 0.00 +0.159 C ATOM 46 C LIG 1 2.986 -2.623 -0.508 0.00 0.00 +0.234 C ATOM 47 O LIG 1 3.405 -3.186 -1.525 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 3.123 -1.277 -0.464 0.00 0.00 -0.302 N ATOM 49 H LIG 1 3.372 -0.909 -1.379 0.00 0.00 +0.150 HD ENDROOT BRANCH 10 50 ATOM 50 N LIG 1 -2.912 6.157 0.792 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -2.901 6.775 1.603 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -2.898 6.773 -0.023 0.00 0.00 +0.119 HD ENDBRANCH 10 50 BRANCH 35 53 ATOM 53 C LIG 1 -2.538 -4.883 0.939 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -3.422 -5.889 1.681 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 -1.725 -5.621 0.022 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 -2.323 -6.116 -0.574 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 35 53 BRANCH 45 57 ATOM 57 C LIG 1 2.166 -4.899 0.365 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 3.409 -5.777 0.191 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 3.019 -7.178 -0.163 0.00 0.00 +0.305 C ATOM 60 O LIG 1 2.562 -7.559 -1.232 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 3.189 -8.040 0.858 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 2.870 -8.889 0.480 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 45 57 BRANCH 30 63 ATOM 63 C LIG 1 -6.886 -4.537 -0.612 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -7.898 -5.113 -1.608 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -9.127 -4.264 -1.755 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -9.643 -3.923 -2.806 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -9.645 -3.882 -0.573 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -10.318 -3.197 -0.818 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 30 63 BRANCH 25 69 ATOM 69 C LIG 1 -7.955 -1.090 0.739 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -9.360 -0.501 0.888 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -10.059 -0.249 -0.412 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -10.222 0.843 -0.930 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -10.443 -1.381 -1.030 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -10.690 -1.056 -1.938 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 25 69 BRANCH 20 75 ATOM 75 C LIG 1 -5.038 2.544 2.399 0.00 0.00 +0.152 C BRANCH 75 76 ATOM 76 C LIG 1 -5.978 2.556 3.574 0.00 0.00 +0.307 C ATOM 77 O LIG 1 -5.979 3.412 4.447 0.00 0.00 -0.251 OA BRANCH 76 78 ATOM 78 O LIG 1 -6.803 1.491 3.663 0.00 0.00 -0.481 OA ATOM 79 H LIG 1 -7.320 1.702 4.468 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 20 75 BRANCH 15 80 ATOM 80 C LIG 1 -4.797 3.465 -1.879 0.00 0.00 +0.034 C BRANCH 80 81 ATOM 81 C LIG 1 -5.374 4.837 -2.307 0.00 0.00 -0.015 C ATOM 82 C LIG 1 -4.347 5.752 -2.966 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -6.088 5.558 -1.163 0.00 0.00 +0.007 C ENDBRANCH 80 81 ENDBRANCH 15 80 BRANCH 1 84 ATOM 84 C LIG 1 4.040 0.381 1.083 0.00 0.00 +0.127 C BRANCH 84 87 ATOM 85 N LIG 1 6.038 1.631 0.585 0.00 0.00 -0.304 N ATOM 86 H LIG 1 6.226 1.552 1.577 0.00 0.00 +0.149 HD ATOM 87 C LIG 1 4.884 1.095 0.056 0.00 0.00 +0.216 C ATOM 88 O LIG 1 4.619 1.139 -1.139 0.00 0.00 -0.276 OA BRANCH 85 89 ATOM 89 C LIG 1 7.117 2.080 -0.314 0.00 0.00 +0.163 C BRANCH 89 92 ATOM 90 N LIG 1 7.907 -0.216 0.074 0.00 0.00 -0.302 N ATOM 91 H LIG 1 7.243 -0.168 0.831 0.00 0.00 +0.150 HD ATOM 92 C LIG 1 7.816 0.808 -0.855 0.00 0.00 +0.234 C ATOM 93 O LIG 1 8.312 0.729 -1.975 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 C LIG 1 8.246 -1.574 -0.334 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 C LIG 1 6.875 -2.282 -0.439 0.00 0.00 +0.231 C ATOM 96 O LIG 1 6.204 -2.607 0.543 0.00 0.00 -0.274 OA ATOM 97 N LIG 1 6.358 -2.387 -1.699 0.00 0.00 -0.328 N ATOM 98 H LIG 1 6.690 -1.780 -2.445 0.00 0.00 +0.145 HD ATOM 99 H LIG 1 5.397 -2.711 -1.778 0.00 0.00 +0.145 HD ENDBRANCH 94 95 BRANCH 94 100 ATOM 100 C LIG 1 9.120 -2.267 0.724 0.00 0.00 +0.034 C BRANCH 100 102 ATOM 101 C LIG 1 10.638 -0.344 1.487 0.00 0.00 +0.007 C ATOM 102 C LIG 1 10.566 -1.742 0.864 0.00 0.00 -0.015 C ATOM 103 C LIG 1 11.352 -1.785 -0.446 0.00 0.00 +0.007 C ENDBRANCH 100 102 ENDBRANCH 94 100 ENDBRANCH 90 94 ENDBRANCH 89 92 BRANCH 89 104 ATOM 104 C LIG 1 8.095 2.977 0.454 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 C LIG 1 9.168 3.680 -0.343 0.00 0.00 -0.045 A ATOM 106 C LIG 1 8.899 4.276 -1.585 0.00 0.00 +0.007 A ATOM 107 C LIG 1 9.895 4.977 -2.273 0.00 0.00 +0.045 A ATOM 108 C LIG 1 11.163 5.083 -1.714 0.00 0.00 +0.117 A ATOM 109 C LIG 1 11.449 4.508 -0.480 0.00 0.00 +0.045 A ATOM 110 C LIG 1 10.453 3.819 0.205 0.00 0.00 +0.007 A BRANCH 108 111 ATOM 111 O LIG 1 12.165 5.757 -2.349 0.00 0.00 -0.507 OA ATOM 112 H LIG 1 11.869 5.984 -3.242 0.00 0.00 +0.292 HD ENDBRANCH 108 111 ENDBRANCH 104 105 ENDBRANCH 89 104 ENDBRANCH 85 89 ENDBRANCH 84 87 ENDBRANCH 1 84 TORSDOF 31