REMARK Name = BDB012033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 1.187 -2.992 0.00 0.00 +0.128 A ATOM 2 C LIG 1 0.399 2.248 -2.263 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -0.983 2.335 -2.094 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.820 1.357 -2.649 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.276 0.310 -3.402 0.00 0.00 +0.016 A ATOM 6 C LIG 1 0.105 0.232 -3.584 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.285 1.472 -2.438 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.966 0.280 -2.275 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.428 -0.563 -2.119 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.813 2.576 -2.360 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.362 0.288 -1.877 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.009 -1.106 -1.865 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.855 -1.140 -0.682 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -7.714 -2.195 -0.465 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -7.777 -3.139 -1.262 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.891 0.173 -0.033 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.549 0.778 -0.434 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -8.076 1.020 -0.562 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.158 2.281 -0.018 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.490 2.587 0.676 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.873 0.599 -1.400 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.231 3.210 -0.348 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.636 4.593 -0.520 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -8.793 5.594 0.460 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -8.212 6.854 0.253 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.471 7.119 -0.900 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.302 6.128 -1.861 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.618 5.365 1.703 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.882 3.888 1.995 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.878 4.873 -1.673 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.329 3.166 0.728 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.594 -2.194 0.810 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -8.097 -3.193 1.899 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -6.672 -2.815 2.349 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -9.030 -3.096 3.127 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -8.088 -4.659 1.423 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -9.950 -2.490 0.349 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -10.009 -3.176 -0.397 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -10.947 -1.528 0.429 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -10.826 -0.516 1.113 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -12.212 -1.871 -0.392 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -12.379 -0.828 -1.491 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -13.425 -1.891 0.452 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -14.241 -2.044 -0.139 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -13.369 -2.933 1.471 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 O LIG 1 2.282 1.112 -3.229 0.00 0.00 -0.456 OA BRANCH 46 50 ATOM 47 C LIG 1 4.993 -0.071 -0.263 0.00 0.00 -0.045 A ATOM 48 C LIG 1 3.628 -0.304 -0.061 0.00 0.00 +0.007 A ATOM 49 C LIG 1 2.690 0.088 -1.023 0.00 0.00 +0.046 A ATOM 50 C LIG 1 3.106 0.720 -2.195 0.00 0.00 +0.128 A ATOM 51 C LIG 1 4.466 0.953 -2.400 0.00 0.00 +0.046 A ATOM 52 C LIG 1 5.403 0.569 -1.440 0.00 0.00 +0.007 A BRANCH 47 53 ATOM 53 C LIG 1 6.015 -0.531 0.749 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 C LIG 1 6.696 -1.845 0.338 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 C LIG 1 7.861 -2.132 1.309 0.00 0.00 +0.237 C ATOM 56 N LIG 1 9.160 -1.796 0.961 0.00 0.00 -0.284 N ATOM 57 C LIG 1 9.569 -1.023 -0.232 0.00 0.00 +0.167 C ATOM 58 C LIG 1 10.854 -1.631 -0.808 0.00 0.00 +0.067 C ATOM 59 C LIG 1 11.944 -1.687 0.226 0.00 0.00 -0.040 A ATOM 60 C LIG 1 11.601 -1.829 1.580 0.00 0.00 -0.027 A ATOM 61 C LIG 1 12.622 -1.888 2.540 0.00 0.00 +0.005 A ATOM 62 C LIG 1 13.963 -1.820 2.159 0.00 0.00 +0.000 A ATOM 63 C LIG 1 14.295 -1.703 0.811 0.00 0.00 +0.000 A ATOM 64 C LIG 1 13.291 -1.644 -0.154 0.00 0.00 +0.004 A ATOM 65 C LIG 1 10.159 -1.924 2.026 0.00 0.00 +0.144 C ATOM 66 O LIG 1 7.608 -2.664 2.402 0.00 0.00 -0.274 OA BRANCH 57 67 ATOM 67 C LIG 1 9.680 0.486 0.108 0.00 0.00 +0.234 C ATOM 68 N LIG 1 10.205 1.286 -0.889 0.00 0.00 -0.307 N ATOM 69 H LIG 1 10.528 0.874 -1.750 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 9.258 0.941 1.171 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 10.464 2.713 -0.708 0.00 0.00 +0.103 C ATOM 72 C LIG 1 9.190 3.532 -0.579 0.00 0.00 -0.024 A ATOM 73 C LIG 1 9.070 4.539 0.398 0.00 0.00 -0.042 A ATOM 74 C LIG 1 7.884 5.283 0.487 0.00 0.00 +0.004 A ATOM 75 C LIG 1 6.839 5.064 -0.410 0.00 0.00 +0.000 A ATOM 76 C LIG 1 6.969 4.102 -1.406 0.00 0.00 +0.000 A ATOM 77 C LIG 1 10.179 4.808 1.384 0.00 0.00 +0.035 C ATOM 78 C LIG 1 11.544 4.404 0.834 0.00 0.00 +0.007 C ATOM 79 C LIG 1 8.138 3.346 -1.495 0.00 0.00 +0.006 A ATOM 80 C LIG 1 11.511 2.949 0.396 0.00 0.00 +0.027 C ENDBRANCH 68 71 ENDBRANCH 57 67 ENDBRANCH 54 55 BRANCH 54 82 ATOM 81 C LIG 1 5.978 -4.101 -0.337 0.00 0.00 +0.230 C ATOM 82 N LIG 1 5.787 -2.992 0.466 0.00 0.00 -0.302 N ATOM 83 H LIG 1 5.475 -3.179 1.413 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 6.752 -4.109 -1.296 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 5.181 -5.351 0.104 0.00 0.00 +0.137 C ATOM 86 C LIG 1 6.089 -6.173 1.024 0.00 0.00 +0.034 C BRANCH 85 88 ATOM 87 C LIG 1 4.085 -7.336 -0.836 0.00 0.00 +0.101 C ATOM 88 N LIG 1 4.732 -6.064 -1.105 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 5.538 -6.198 -1.724 0.00 0.00 +0.122 HD ENDBRANCH 85 88 ENDBRANCH 81 85 ENDBRANCH 54 82 ENDBRANCH 53 54 ENDBRANCH 47 53 ENDBRANCH 46 50 ENDBRANCH 1 46 TORSDOF 19