REMARK Name = BDB060228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.702 -2.587 -2.374 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.716 -3.141 -3.159 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.731 -4.129 -3.390 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.503 -1.557 -1.725 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.606 -2.514 -3.226 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 C LIG 1 -1.379 -2.733 -1.908 0.00 0.00 +0.236 C ATOM 7 N LIG 1 -2.294 -1.742 -1.614 0.00 0.00 -0.305 N ATOM 8 H LIG 1 -2.274 -0.871 -2.132 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.206 -3.699 -1.167 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -2.883 -1.680 -0.287 0.00 0.00 +0.200 C BRANCH 10 11 ATOM 11 C LIG 1 -3.736 -0.416 -0.163 0.00 0.00 +0.231 C ATOM 12 N LIG 1 -4.085 -0.095 1.127 0.00 0.00 -0.303 N ATOM 13 H LIG 1 -4.051 -0.836 1.816 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.078 0.249 -1.142 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.858 1.095 1.495 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 -6.343 0.903 1.113 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -6.622 0.933 -0.235 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -5.835 0.780 -0.866 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -7.210 0.777 1.976 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -7.967 0.687 -0.749 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 -8.988 1.652 -0.075 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -10.136 1.116 0.454 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -10.172 0.117 0.625 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -8.759 2.868 -0.016 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -10.951 1.889 1.389 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 -10.953 1.103 2.711 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -10.986 -0.126 2.756 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -10.970 1.846 3.856 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -10.837 1.308 4.704 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -10.535 2.763 3.849 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -12.395 2.033 0.896 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 -12.545 2.878 -0.381 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -12.156 4.338 -0.155 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -13.987 2.797 -0.883 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 -8.336 -0.797 -0.956 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -7.718 -1.838 -0.050 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -8.140 -2.007 1.274 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -7.552 -2.975 2.092 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.550 -3.803 1.593 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.136 -3.661 0.272 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.711 -2.685 -0.544 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 42 ATOM 42 C LIG 1 -4.233 2.405 0.974 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 -4.683 3.655 1.739 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 -6.153 3.945 1.589 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -6.955 4.035 2.504 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -6.514 4.062 0.299 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -7.500 3.928 0.285 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 15 42 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 48 ATOM 48 C LIG 1 -1.425 -3.068 -4.408 0.00 0.00 +0.141 C ATOM 49 C LIG 1 -0.971 -2.467 -5.737 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 O LIG 1 -1.265 -4.493 -4.481 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 -1.874 -4.821 -5.167 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 5 48 ENDBRANCH 2 5 BRANCH 1 52 ATOM 52 C LIG 1 3.089 -3.272 -2.441 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 N LIG 1 4.027 -2.502 -1.614 0.00 0.00 -0.302 N ATOM 54 H LIG 1 3.829 -2.523 -0.620 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 4.618 -1.357 -2.102 0.00 0.00 +0.234 C ATOM 56 O LIG 1 4.582 -1.031 -3.289 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 5.361 -0.513 -1.046 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 N LIG 1 6.106 0.528 -1.744 0.00 0.00 -0.302 N ATOM 59 H LIG 1 5.754 0.785 -2.667 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 7.235 1.106 -1.226 0.00 0.00 +0.234 C ATOM 61 O LIG 1 7.716 0.780 -0.139 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 7.872 2.201 -2.112 0.00 0.00 +0.169 C BRANCH 62 63 ATOM 63 N LIG 1 8.924 2.817 -1.308 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.646 2.174 -0.994 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 8.596 3.833 -0.422 0.00 0.00 +0.234 C ATOM 66 O LIG 1 7.669 4.611 -0.627 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 9.518 3.915 0.810 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 N LIG 1 9.485 2.590 1.449 0.00 0.00 -0.304 N ATOM 69 H LIG 1 8.979 1.844 0.963 0.00 0.00 +0.149 HD ATOM 70 C LIG 1 9.572 2.444 2.813 0.00 0.00 +0.211 C ATOM 71 O LIG 1 9.798 3.368 3.587 0.00 0.00 -0.276 OA ATOM 72 C LIG 1 9.391 1.029 3.305 0.00 0.00 +0.109 C ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 10.940 4.318 0.369 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 11.897 4.750 1.496 0.00 0.00 -0.015 C ATOM 75 C LIG 1 11.439 6.041 2.179 0.00 0.00 +0.007 C ATOM 76 C LIG 1 13.307 4.952 0.932 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 8.400 1.638 -3.424 0.00 0.00 +0.152 C BRANCH 77 78 ATOM 78 C LIG 1 9.323 0.480 -3.191 0.00 0.00 +0.307 C ATOM 79 O LIG 1 10.250 0.445 -2.398 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 9.040 -0.574 -3.975 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 9.728 -1.245 -3.774 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 60 62 ENDBRANCH 57 58 BRANCH 57 82 ATOM 82 C LIG 1 4.433 0.066 0.032 0.00 0.00 +0.043 C BRANCH 82 83 ATOM 83 C LIG 1 3.446 1.111 -0.494 0.00 0.00 +0.123 C BRANCH 83 84 ATOM 84 C LIG 1 2.507 1.579 0.585 0.00 0.00 +0.305 C ATOM 85 O LIG 1 2.369 1.105 1.700 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 O LIG 1 1.774 2.641 0.191 0.00 0.00 -0.481 OA ATOM 87 H LIG 1 1.228 2.855 0.973 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 57 82 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 88 ATOM 88 C LIG 1 3.089 -4.758 -2.051 0.00 0.00 +0.067 C BRANCH 88 92 ATOM 89 C LIG 1 2.625 -5.522 2.190 0.00 0.00 +0.161 A ATOM 90 C LIG 1 3.908 -5.441 1.620 0.00 0.00 +0.162 A ATOM 91 C LIG 1 4.046 -5.205 0.247 0.00 0.00 +0.053 A ATOM 92 C LIG 1 2.919 -5.040 -0.574 0.00 0.00 -0.041 A ATOM 93 C LIG 1 1.651 -5.118 0.002 0.00 0.00 +0.007 A ATOM 94 C LIG 1 1.504 -5.350 1.375 0.00 0.00 +0.049 A BRANCH 90 95 ATOM 95 O LIG 1 4.961 -5.625 2.481 0.00 0.00 -0.491 OA ATOM 96 C LIG 1 6.265 -5.354 1.990 0.00 0.00 +0.277 C ENDBRANCH 90 95 BRANCH 89 98 ATOM 97 C LIG 1 1.312 -6.068 4.102 0.00 0.00 +0.277 C ATOM 98 O LIG 1 2.578 -5.754 3.544 0.00 0.00 -0.491 OA ENDBRANCH 89 98 ENDBRANCH 88 92 ENDBRANCH 52 88 ENDBRANCH 1 52 TORSDOF 41