REMARK Name = BDB015331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.172 -0.525 -0.843 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.374 -0.524 0.426 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -0.174 -0.951 1.159 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.328 -0.086 -1.871 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.690 -0.142 0.775 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.626 0.351 -0.137 0.00 0.00 +0.028 A ATOM 7 C LIG 1 3.949 0.631 0.251 0.00 0.00 -0.025 A ATOM 8 C LIG 1 4.929 1.155 -0.785 0.00 0.00 +0.144 C ATOM 9 N LIG 1 6.327 0.967 -0.383 0.00 0.00 -0.284 N ATOM 10 C LIG 1 6.536 1.504 0.988 0.00 0.00 +0.167 C ATOM 11 C LIG 1 5.765 0.682 2.033 0.00 0.00 +0.067 C ATOM 12 C LIG 1 6.821 -0.312 -0.726 0.00 0.00 +0.238 C ATOM 13 O LIG 1 6.080 -1.198 -1.168 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 4.330 0.450 1.595 0.00 0.00 -0.040 A ATOM 15 C LIG 1 3.388 -0.015 2.519 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.081 -0.304 2.111 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 7.934 1.966 1.447 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.546 2.836 0.559 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.019 3.115 -0.258 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.397 1.741 2.561 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.601 3.754 0.995 0.00 0.00 +0.103 C ATOM 22 C LIG 1 10.228 4.408 -0.220 0.00 0.00 -0.024 A ATOM 23 C LIG 1 9.774 5.656 -0.692 0.00 0.00 -0.042 A ATOM 24 C LIG 1 10.313 6.183 -1.875 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.296 5.489 -2.580 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.771 4.272 -2.099 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.785 6.490 0.085 0.00 0.00 +0.035 C ATOM 28 C LIG 1 8.083 5.754 1.226 0.00 0.00 +0.007 C ATOM 29 C LIG 1 11.243 3.741 -0.923 0.00 0.00 +0.006 A ATOM 30 C LIG 1 9.049 4.824 1.955 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 8.354 -0.546 -0.706 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 8.584 -1.936 -0.302 0.00 0.00 -0.302 N ATOM 33 H LIG 1 8.750 -2.632 -1.017 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 8.479 -2.345 1.007 0.00 0.00 +0.230 C ATOM 35 O LIG 1 8.271 -1.546 1.917 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 8.595 -3.877 1.209 0.00 0.00 +0.137 C ATOM 37 C LIG 1 7.312 -4.540 0.700 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 8.861 -4.151 2.634 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 8.105 -3.757 3.196 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 9.080 -5.551 2.937 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 8.989 -0.233 -2.108 0.00 0.00 +0.038 C ATOM 42 C LIG 1 8.957 1.267 -2.431 0.00 0.00 +0.025 C ATOM 43 C LIG 1 8.273 -0.970 -3.263 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 10.781 -0.773 -2.272 0.00 0.00 -0.143 S BRANCH 44 45 ATOM 45 C LIG 1 11.495 -0.344 -0.644 0.00 0.00 +0.165 C BRANCH 45 46 ATOM 46 C LIG 1 11.686 -1.570 0.253 0.00 0.00 +0.225 C ATOM 47 N LIG 1 11.934 -1.325 1.604 0.00 0.00 -0.307 N ATOM 48 C LIG 1 11.817 -0.019 2.231 0.00 0.00 +0.131 C ATOM 49 C LIG 1 11.955 -2.457 2.513 0.00 0.00 +0.131 C ATOM 50 O LIG 1 11.660 -2.716 -0.200 0.00 0.00 -0.275 OA ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 54 ATOM 51 C LIG 1 -4.025 -2.300 -1.379 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -3.851 -1.340 -0.370 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -2.587 -0.772 -0.154 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -1.505 -1.164 -0.955 0.00 0.00 +0.037 A ATOM 55 C LIG 1 -1.675 -2.138 -1.947 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -2.928 -2.714 -2.148 0.00 0.00 +0.014 A BRANCH 51 59 ATOM 57 N LIG 1 -6.425 -2.025 -1.705 0.00 0.00 -0.307 N ATOM 58 H LIG 1 -6.372 -1.158 -1.176 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 -5.346 -2.880 -1.737 0.00 0.00 +0.244 C ATOM 60 O LIG 1 -5.421 -4.044 -2.118 0.00 0.00 -0.270 OA BRANCH 57 65 ATOM 61 C LIG 1 -10.201 0.213 -1.410 0.00 0.00 +0.237 C ATOM 62 N LIG 1 -9.281 -0.807 -1.482 0.00 0.00 -0.287 N ATOM 63 C LIG 1 -9.251 -1.851 -0.458 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -8.602 -3.059 -1.140 0.00 0.00 +0.055 C ATOM 65 C LIG 1 -7.724 -2.429 -2.226 0.00 0.00 +0.093 C ATOM 66 C LIG 1 -8.555 -1.223 -2.675 0.00 0.00 +0.131 C ATOM 67 O LIG 1 -11.034 0.261 -0.496 0.00 0.00 -0.274 OA BRANCH 63 68 ATOM 68 C LIG 1 -8.400 -1.405 0.748 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -8.772 -1.999 1.933 0.00 0.00 -0.307 N ATOM 70 H LIG 1 -9.525 -2.673 1.946 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 -7.441 -0.635 0.642 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 -8.050 -1.775 3.175 0.00 0.00 +0.103 C ATOM 73 C LIG 1 -8.982 -1.631 4.364 0.00 0.00 -0.024 A ATOM 74 C LIG 1 -8.477 -1.884 5.654 0.00 0.00 -0.042 A ATOM 75 C LIG 1 -9.315 -1.751 6.771 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -10.652 -1.384 6.611 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -11.149 -1.105 5.342 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -7.014 -2.203 5.866 0.00 0.00 +0.035 C ATOM 79 C LIG 1 -6.266 -2.789 4.664 0.00 0.00 +0.007 C ATOM 80 C LIG 1 -10.321 -1.220 4.225 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -7.109 -2.961 3.408 0.00 0.00 +0.027 C ENDBRANCH 69 72 ENDBRANCH 63 68 BRANCH 61 82 ATOM 82 C LIG 1 -10.170 1.310 -2.507 0.00 0.00 +0.164 C BRANCH 82 84 ATOM 83 C LIG 1 -12.085 0.677 -3.920 0.00 0.00 +0.230 C ATOM 84 N LIG 1 -11.567 1.478 -2.923 0.00 0.00 -0.302 N ATOM 85 H LIG 1 -12.209 1.742 -2.182 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 -11.377 -0.058 -4.611 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 -13.621 0.760 -4.083 0.00 0.00 +0.137 C ATOM 88 C LIG 1 -14.276 -0.117 -3.019 0.00 0.00 +0.034 C BRANCH 87 90 ATOM 89 C LIG 1 -13.791 1.273 -6.446 0.00 0.00 +0.101 C ATOM 90 N LIG 1 -14.025 0.269 -5.418 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 -13.439 -0.547 -5.629 0.00 0.00 +0.122 HD ENDBRANCH 87 90 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 92 ATOM 92 C LIG 1 -9.517 2.640 -2.016 0.00 0.00 -0.011 C ATOM 93 C LIG 1 -9.521 3.663 -3.176 0.00 0.00 +0.013 C ATOM 94 C LIG 1 -8.045 2.394 -1.628 0.00 0.00 +0.013 C ATOM 95 C LIG 1 -10.242 3.269 -0.812 0.00 0.00 +0.013 C ENDBRANCH 82 92 ENDBRANCH 61 82 ENDBRANCH 57 65 ENDBRANCH 51 59 ENDBRANCH 1 54 TORSDOF 21