REMARK Name = BDB044255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.472 -0.220 -0.103 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.148 -0.400 -0.411 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.222 -0.086 -1.308 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.941 -0.460 1.006 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.312 0.309 -1.286 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 3.793 2.034 -0.295 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.601 0.765 -0.794 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.258 0.046 -0.499 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 2.992 2.950 -0.465 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.168 2.222 0.368 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C LIG 1 6.718 0.883 1.787 0.00 0.00 +0.231 C ATOM 12 N LIG 1 5.536 0.982 1.084 0.00 0.00 -0.302 N ATOM 13 H LIG 1 4.758 0.458 1.476 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 7.587 1.752 1.738 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 6.875 -0.417 2.592 0.00 0.00 +0.200 C BRANCH 15 17 ATOM 16 C LIG 1 9.225 -0.324 3.298 0.00 0.00 +0.234 C ATOM 17 N LIG 1 8.250 -0.855 2.483 0.00 0.00 -0.305 N ATOM 18 H LIG 1 8.556 -1.240 1.594 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 8.970 0.228 4.369 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 10.666 -0.414 2.745 0.00 0.00 +0.163 C BRANCH 20 23 ATOM 21 C LIG 1 11.336 -4.015 1.608 0.00 0.00 +0.109 C ATOM 22 C LIG 1 10.669 -2.664 1.598 0.00 0.00 +0.211 C ATOM 23 N LIG 1 11.111 -1.808 2.576 0.00 0.00 -0.304 N ATOM 24 H LIG 1 11.808 -2.137 3.232 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 9.789 -2.374 0.790 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 10.810 0.486 1.499 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 12.224 0.911 1.224 0.00 0.00 -0.019 A ATOM 28 C LIG 1 13.212 0.216 0.463 0.00 0.00 +0.004 A ATOM 29 C LIG 1 14.389 0.976 0.495 0.00 0.00 +0.056 A ATOM 30 C LIG 1 15.569 0.530 -0.133 0.00 0.00 +0.027 A ATOM 31 C LIG 1 15.548 -0.693 -0.809 0.00 0.00 +0.002 A ATOM 32 C LIG 1 14.386 -1.446 -0.880 0.00 0.00 +0.001 A ATOM 33 N LIG 1 14.116 2.143 1.201 0.00 0.00 -0.289 N ATOM 34 C LIG 1 14.969 3.230 1.454 0.00 0.00 +0.348 C ATOM 35 O LIG 1 16.122 3.240 1.044 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 13.217 -0.998 -0.258 0.00 0.00 +0.010 A ATOM 37 C LIG 1 12.811 2.087 1.649 0.00 0.00 +0.098 A ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 38 ATOM 38 C LIG 1 6.171 2.725 -0.692 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 6.530 1.768 -1.812 0.00 0.00 -0.045 A ATOM 40 C LIG 1 7.562 0.830 -1.661 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.922 -0.011 -2.716 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.244 0.070 -3.934 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.218 0.994 -4.096 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.866 1.840 -3.043 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 10 38 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 45 ATOM 45 C LIG 1 2.464 -0.757 -2.386 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 3.356 -1.891 -1.989 0.00 0.00 +0.038 A ATOM 47 N LIG 1 4.654 -2.019 -2.428 0.00 0.00 -0.348 N ATOM 48 H LIG 1 5.151 -1.378 -3.029 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 5.170 -3.148 -1.865 0.00 0.00 +0.196 A ATOM 50 N LIG 1 4.296 -3.744 -1.090 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 3.159 -2.984 -1.174 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 5 45 ENDBRANCH 1 5 BRANCH 2 52 ATOM 52 C LIG 1 -0.871 -0.772 0.569 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 -2.108 -1.199 -0.251 0.00 0.00 +0.234 C ATOM 54 N LIG 1 -3.139 -1.775 0.455 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.201 -1.619 1.458 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -2.146 -1.067 -1.479 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -4.431 -2.032 -0.192 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 -5.444 -1.070 0.460 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -6.532 -0.765 -0.318 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -6.769 -1.417 -1.062 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -5.266 -0.598 1.583 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -7.625 0.098 0.163 0.00 0.00 +0.161 C BRANCH 62 63 ATOM 63 C LIG 1 -8.714 -0.814 0.808 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.918 -0.217 1.121 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -10.204 0.551 0.536 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -8.508 -1.994 1.102 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -11.017 -1.031 1.642 0.00 0.00 +0.163 C BRANCH 67 68 ATOM 68 C LIG 1 -11.639 -1.890 0.517 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -11.605 -1.602 -0.677 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -12.316 -3.007 0.930 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -12.044 -3.474 1.786 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -12.619 -3.616 0.179 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -12.107 -0.188 2.333 0.00 0.00 +0.069 C BRANCH 73 74 ATOM 74 C LIG 1 -12.640 0.943 1.492 0.00 0.00 -0.019 A ATOM 75 C LIG 1 -12.300 2.329 1.591 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -12.990 3.013 0.583 0.00 0.00 +0.056 A ATOM 77 C LIG 1 -12.850 4.403 0.413 0.00 0.00 +0.027 A ATOM 78 C LIG 1 -11.992 5.101 1.272 0.00 0.00 +0.002 A ATOM 79 C LIG 1 -11.296 4.442 2.276 0.00 0.00 +0.001 A ATOM 80 N LIG 1 -13.751 2.079 -0.112 0.00 0.00 -0.289 N ATOM 81 C LIG 1 -14.582 2.285 -1.220 0.00 0.00 +0.348 C ATOM 82 O LIG 1 -14.727 3.400 -1.704 0.00 0.00 -0.276 OA ATOM 83 C LIG 1 -11.443 3.060 2.446 0.00 0.00 +0.010 A ATOM 84 C LIG 1 -13.545 0.837 0.456 0.00 0.00 +0.098 A ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 85 ATOM 85 C LIG 1 -8.019 1.040 -0.999 0.00 0.00 +0.012 C ATOM 86 C LIG 1 -8.925 0.400 -2.049 0.00 0.00 +0.009 C ATOM 87 C LIG 1 -8.594 2.379 -0.525 0.00 0.00 +0.009 C ENDBRANCH 62 85 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 88 ATOM 88 C LIG 1 -4.862 -3.495 -0.009 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C LIG 1 -5.794 -3.978 -1.101 0.00 0.00 -0.045 A ATOM 90 C LIG 1 -5.324 -4.142 -2.412 0.00 0.00 +0.004 A ATOM 91 C LIG 1 -6.189 -4.561 -3.424 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -7.529 -4.822 -3.140 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -8.004 -4.664 -1.842 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -7.141 -4.253 -0.825 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 57 88 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 95 ATOM 95 C LIG 1 -1.177 0.345 1.589 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 C LIG 1 -1.558 1.680 0.987 0.00 0.00 -0.045 A ATOM 97 C LIG 1 -2.901 2.007 0.757 0.00 0.00 +0.004 A ATOM 98 C LIG 1 -3.238 3.219 0.152 0.00 0.00 +0.000 A ATOM 99 C LIG 1 -2.244 4.120 -0.225 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -0.908 3.811 0.012 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -0.569 2.603 0.622 0.00 0.00 +0.004 A ENDBRANCH 95 96 ENDBRANCH 52 95 ENDBRANCH 2 52 TORSDOF 29