REMARK Name = BDB048959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.433 0.141 1.005 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.863 0.330 1.242 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.254 1.227 0.961 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.624 -0.524 1.993 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.196 -1.595 2.420 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.031 0.003 2.365 0.00 0.00 +0.162 C ATOM 7 N LIG 1 -4.382 1.283 1.720 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -4.997 1.481 0.501 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -5.398 2.606 0.184 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -4.269 2.390 2.659 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -3.594 1.804 3.887 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -4.051 0.349 3.861 0.00 0.00 +0.033 C BRANCH 8 13 ATOM 13 C LIG 1 -5.345 0.246 -0.357 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 N LIG 1 -6.750 -0.049 -0.073 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -7.355 0.736 0.142 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -7.321 -1.279 -0.309 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -6.675 -2.253 -0.687 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -8.834 -1.347 -0.015 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 N LIG 1 -9.392 -2.388 -0.862 0.00 0.00 -0.270 N ATOM 20 H LIG 1 -8.807 -3.173 -1.124 0.00 0.00 +0.153 HD ATOM 21 C LIG 1 -10.662 -2.346 -1.343 0.00 0.00 +0.401 C ATOM 22 O LIG 1 -11.461 -1.448 -1.117 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O LIG 1 -10.884 -3.431 -2.118 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -12.168 -3.482 -2.750 0.00 0.00 +0.269 C BRANCH 24 25 ATOM 25 C LIG 1 -13.100 -4.381 -1.978 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -13.925 -3.853 -0.975 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -14.798 -4.681 -0.269 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -14.853 -6.043 -0.552 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -14.026 -6.582 -1.536 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -13.150 -5.757 -2.242 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 31 ATOM 31 C LIG 1 -9.096 -1.649 1.468 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -9.042 -0.396 2.353 0.00 0.00 +0.026 C BRANCH 32 33 ATOM 33 C LIG 1 -9.196 -0.709 3.841 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 N LIG 1 -10.449 -1.399 4.108 0.00 0.00 -0.253 NA ATOM 35 C LIG 1 -11.513 -0.741 4.365 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 N LIG 1 -11.728 0.593 4.417 0.00 0.00 -0.370 N ATOM 37 H LIG 1 -12.631 0.831 4.022 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -10.999 1.144 3.982 0.00 0.00 +0.159 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 N LIG 1 -12.657 -1.398 4.648 0.00 0.00 -0.370 N ATOM 40 H LIG 1 -13.121 -1.023 5.464 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 -12.458 -2.386 4.770 0.00 0.00 +0.159 HD ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 42 ATOM 42 C LIG 1 -5.060 0.428 -1.859 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -5.563 1.679 -2.588 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -7.066 1.925 -2.508 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 N LIG 1 -7.412 3.147 -3.229 0.00 0.00 -0.253 NA ATOM 46 C LIG 1 -7.332 4.266 -2.613 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 N LIG 1 -6.939 4.559 -1.353 0.00 0.00 -0.370 N ATOM 48 H LIG 1 -6.405 3.820 -0.889 0.00 0.00 +0.159 HD ATOM 49 H LIG 1 -6.389 5.408 -1.334 0.00 0.00 +0.159 HD ENDBRANCH 46 47 BRANCH 46 50 ATOM 50 N LIG 1 -7.691 5.400 -3.255 0.00 0.00 -0.370 N ATOM 51 H LIG 1 -8.125 5.155 -4.141 0.00 0.00 +0.159 HD ATOM 52 H LIG 1 -8.330 5.955 -2.698 0.00 0.00 +0.159 HD ENDBRANCH 46 50 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 13 42 ENDBRANCH 8 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 55 ATOM 53 N LIG 1 1.502 1.576 0.466 0.00 0.00 -0.302 N ATOM 54 H LIG 1 2.078 0.822 0.842 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 0.133 1.472 0.471 0.00 0.00 +0.234 C ATOM 56 O LIG 1 -0.600 2.390 0.100 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 2.190 2.822 0.100 0.00 0.00 +0.165 C BRANCH 57 60 ATOM 58 N LIG 1 4.125 2.164 -1.264 0.00 0.00 -0.302 N ATOM 59 H LIG 1 3.443 2.119 -2.013 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 3.675 2.447 0.012 0.00 0.00 +0.234 C ATOM 61 O LIG 1 4.374 2.264 1.009 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 5.404 1.488 -1.431 0.00 0.00 +0.160 C BRANCH 62 63 ATOM 63 P LIG 1 5.121 -0.291 -1.112 0.00 0.00 +0.222 P ATOM 64 O LIG 1 4.021 -0.623 -0.141 0.00 0.00 -0.289 OA BRANCH 63 65 ATOM 65 O LIG 1 4.758 -0.924 -2.553 0.00 0.00 -0.342 OA ATOM 66 H LIG 1 3.799 -0.924 -2.747 0.00 0.00 +0.218 HD ENDBRANCH 63 65 BRANCH 63 67 ATOM 67 C LIG 1 6.712 -0.978 -0.715 0.00 0.00 +0.108 C BRANCH 67 68 ATOM 68 C LIG 1 6.719 -2.477 -0.476 0.00 0.00 +0.105 C BRANCH 68 71 ATOM 69 N LIG 1 8.352 -2.817 1.283 0.00 0.00 -0.304 N ATOM 70 H LIG 1 7.640 -2.384 1.855 0.00 0.00 +0.149 HD ATOM 71 C LIG 1 8.113 -2.893 -0.070 0.00 0.00 +0.214 C ATOM 72 O LIG 1 8.976 -3.180 -0.891 0.00 0.00 -0.276 OA BRANCH 69 73 ATOM 73 C LIG 1 9.679 -2.947 1.909 0.00 0.00 +0.162 C BRANCH 73 74 ATOM 74 C LIG 1 10.447 -1.605 1.771 0.00 0.00 +0.234 C ATOM 75 N LIG 1 10.501 -1.065 0.510 0.00 0.00 -0.302 N ATOM 76 H LIG 1 10.121 -1.590 -0.280 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 11.046 -1.105 2.721 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 11.219 0.179 0.215 0.00 0.00 +0.164 C BRANCH 78 79 ATOM 79 C LIG 1 10.507 0.849 -0.976 0.00 0.00 +0.231 C ATOM 80 O LIG 1 9.712 0.265 -1.711 0.00 0.00 -0.274 OA ATOM 81 N LIG 1 10.805 2.159 -1.200 0.00 0.00 -0.328 N ATOM 82 H LIG 1 10.495 2.543 -2.083 0.00 0.00 +0.145 HD ATOM 83 H LIG 1 11.698 2.515 -0.849 0.00 0.00 +0.145 HD ENDBRANCH 78 79 BRANCH 78 84 ATOM 84 C LIG 1 12.694 -0.100 -0.106 0.00 0.00 +0.088 C BRANCH 84 85 ATOM 85 C LIG 1 13.611 1.047 0.179 0.00 0.00 +0.061 A ATOM 86 N LIG 1 13.288 2.340 -0.177 0.00 0.00 -0.241 NA ATOM 87 C LIG 1 14.301 3.078 0.215 0.00 0.00 +0.196 A ATOM 88 N LIG 1 15.271 2.322 0.807 0.00 0.00 -0.351 N ATOM 89 H LIG 1 16.140 2.666 1.193 0.00 0.00 +0.166 HD ATOM 90 C LIG 1 14.848 1.023 0.786 0.00 0.00 +0.107 A ENDBRANCH 84 85 ENDBRANCH 78 84 ENDBRANCH 75 78 ENDBRANCH 73 74 BRANCH 73 91 ATOM 91 C LIG 1 10.533 -4.163 1.455 0.00 0.00 +0.015 C ATOM 92 C LIG 1 11.818 -4.259 2.295 0.00 0.00 +0.010 C BRANCH 91 94 ATOM 93 C LIG 1 10.473 -6.698 1.018 0.00 0.00 +0.004 C ATOM 94 C LIG 1 9.729 -5.481 1.556 0.00 0.00 +0.002 C ENDBRANCH 91 94 ENDBRANCH 73 91 ENDBRANCH 69 73 ENDBRANCH 68 71 ENDBRANCH 67 68 ENDBRANCH 63 67 ENDBRANCH 62 63 BRANCH 62 95 ATOM 95 C LIG 1 6.044 1.786 -2.793 0.00 0.00 +0.035 C BRANCH 95 96 ATOM 96 C LIG 1 6.498 3.239 -3.054 0.00 0.00 -0.015 C ATOM 97 C LIG 1 7.341 3.820 -1.921 0.00 0.00 +0.007 C ATOM 98 C LIG 1 5.340 4.180 -3.387 0.00 0.00 +0.007 C ENDBRANCH 95 96 ENDBRANCH 62 95 ENDBRANCH 58 62 ENDBRANCH 57 60 BRANCH 57 99 ATOM 99 C LIG 1 1.995 3.933 1.139 0.00 0.00 +0.088 C BRANCH 99 100 ATOM 100 C LIG 1 2.764 5.168 0.808 0.00 0.00 +0.061 A ATOM 101 N LIG 1 2.854 5.623 -0.487 0.00 0.00 -0.241 NA ATOM 102 C LIG 1 3.618 6.689 -0.431 0.00 0.00 +0.196 A ATOM 103 N LIG 1 4.022 6.950 0.846 0.00 0.00 -0.351 N ATOM 104 H LIG 1 4.622 7.712 1.135 0.00 0.00 +0.166 HD ATOM 105 C LIG 1 3.487 5.984 1.652 0.00 0.00 +0.107 A ENDBRANCH 99 100 ENDBRANCH 57 99 ENDBRANCH 53 57 ENDBRANCH 1 55 BRANCH 1 106 ATOM 106 C LIG 1 -0.076 -1.058 0.112 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 C LIG 1 -0.893 -1.220 -1.151 0.00 0.00 -0.045 A ATOM 108 C LIG 1 -0.761 -0.334 -2.226 0.00 0.00 +0.004 A ATOM 109 C LIG 1 -1.501 -0.526 -3.395 0.00 0.00 +0.000 A ATOM 110 C LIG 1 -2.371 -1.609 -3.504 0.00 0.00 +0.000 A ATOM 111 C LIG 1 -2.517 -2.492 -2.438 0.00 0.00 +0.000 A ATOM 112 C LIG 1 -1.783 -2.298 -1.267 0.00 0.00 +0.004 A ENDBRANCH 106 107 ENDBRANCH 1 106 TORSDOF 44