REMARK Name = BDB003710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.927 3.180 -1.378 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.438 1.794 -1.607 0.00 0.00 -0.008 C ATOM 3 C LIG 1 -1.970 0.765 -0.627 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.673 -0.027 -0.869 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -0.914 -1.150 0.192 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -1.758 -0.419 1.268 0.00 0.00 +0.138 C ATOM 7 C LIG 1 -2.632 -1.249 2.311 0.00 0.00 +0.088 C ATOM 8 C LIG 1 -3.072 -0.421 3.623 0.00 0.00 +0.011 C ATOM 9 C LIG 1 -4.348 0.270 3.076 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -4.860 -0.890 2.215 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -6.316 -1.151 1.984 0.00 0.00 -0.012 C ATOM 12 C LIG 1 -7.045 -1.704 3.169 0.00 0.00 +0.047 C ATOM 13 C LIG 1 -6.816 -0.977 0.743 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -8.258 -1.246 0.212 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -7.925 -1.737 -1.264 0.00 0.00 +0.046 C ATOM 16 C LIG 1 -6.664 -0.933 -1.563 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -6.314 -0.516 -2.786 0.00 0.00 +0.043 C ATOM 18 C LIG 1 -5.215 0.460 -2.867 0.00 0.00 +0.049 C ATOM 19 C LIG 1 -5.495 1.899 -3.307 0.00 0.00 +0.016 C ATOM 20 C LIG 1 -4.025 2.343 -3.541 0.00 0.00 +0.050 C ATOM 21 C LIG 1 -6.410 2.005 -4.526 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -6.122 2.669 -2.128 0.00 0.00 +0.018 C ATOM 23 N LIG 1 -3.990 0.214 -2.512 0.00 0.00 -0.255 NA ATOM 24 C LIG 1 -9.134 -2.269 0.946 0.00 0.00 +0.018 C ATOM 25 N LIG 1 -6.077 -0.591 -0.363 0.00 0.00 -0.320 N ATOM 26 H LIG 1 -5.053 -0.686 -0.308 0.00 0.00 +0.152 HD ATOM 27 C LIG 1 -3.422 -1.367 4.801 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -1.934 -2.571 2.683 0.00 0.00 +0.039 C ATOM 29 N LIG 1 -3.940 -1.663 1.701 0.00 0.00 -0.279 NA ATOM 30 C LIG 1 0.513 0.896 -0.548 0.00 0.00 +0.018 C ATOM 31 N LIG 1 -2.585 0.561 0.500 0.00 0.00 -0.281 NA ATOM 32 C LIG 1 -3.350 1.432 -2.530 0.00 0.00 +0.050 C ENDROOT BRANCH 5 33 ATOM 33 C LIG 1 0.359 -1.891 0.673 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 1.163 -1.330 1.840 0.00 0.00 +0.211 C ATOM 35 O LIG 1 1.115 -0.182 2.263 0.00 0.00 -0.276 OA ATOM 36 N LIG 1 2.029 -2.228 2.396 0.00 0.00 -0.329 N ATOM 37 H LIG 1 2.158 -3.170 2.053 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 2.629 -1.896 3.140 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 5 33 BRANCH 4 39 ATOM 39 C LIG 1 -0.612 -0.557 -2.329 0.00 0.00 +0.022 C BRANCH 39 40 ATOM 40 C LIG 1 0.661 -1.253 -2.814 0.00 0.00 +0.097 C BRANCH 40 41 ATOM 41 C LIG 1 1.795 -0.308 -3.198 0.00 0.00 +0.213 C ATOM 42 N LIG 1 3.043 -0.868 -3.019 0.00 0.00 -0.313 N ATOM 43 H LIG 1 3.131 -1.706 -2.463 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 1.609 0.800 -3.693 0.00 0.00 -0.276 OA BRANCH 42 45 ATOM 45 C LIG 1 4.280 -0.201 -3.400 0.00 0.00 +0.136 C BRANCH 45 46 ATOM 46 C LIG 1 5.056 0.389 -2.212 0.00 0.00 +0.144 C ATOM 47 C LIG 1 4.347 1.562 -1.556 0.00 0.00 +0.040 C BRANCH 46 48 ATOM 48 O LIG 1 5.271 -0.626 -1.230 0.00 0.00 -0.282 OA BRANCH 48 49 ATOM 49 P LIG 1 6.789 -0.912 -0.797 0.00 0.00 +0.476 P ATOM 50 O LIG 1 7.692 -1.422 -1.872 0.00 0.00 -0.227 OA BRANCH 49 51 ATOM 51 O LIG 1 6.622 -1.932 0.421 0.00 0.00 -0.302 OA ATOM 52 H LIG 1 6.506 -2.840 0.078 0.00 0.00 +0.222 HD ENDBRANCH 49 51 BRANCH 49 53 ATOM 53 O LIG 1 7.265 0.435 -0.080 0.00 0.00 -0.278 OA BRANCH 53 54 ATOM 54 C LIG 1 8.448 0.428 0.701 0.00 0.00 +0.194 C ATOM 55 C LIG 1 8.928 1.851 0.967 0.00 0.00 +0.178 C ATOM 56 O LIG 1 10.323 1.753 1.345 0.00 0.00 -0.346 OA ATOM 57 C LIG 1 10.786 0.446 0.923 0.00 0.00 +0.252 C ATOM 58 C LIG 1 9.683 -0.169 0.042 0.00 0.00 +0.196 C BRANCH 57 59 ATOM 59 N LIG 1 12.086 0.547 0.297 0.00 0.00 -0.301 N ATOM 60 C LIG 1 13.066 -0.420 0.310 0.00 0.00 +0.071 A ATOM 61 C LIG 1 14.088 0.129 -0.458 0.00 0.00 +0.089 A ATOM 62 C LIG 1 15.261 -0.608 -0.665 0.00 0.00 +0.033 A ATOM 63 C LIG 1 15.396 -1.892 -0.099 0.00 0.00 -0.045 A ATOM 64 C LIG 1 14.351 -2.425 0.685 0.00 0.00 -0.045 A ATOM 65 C LIG 1 14.423 -3.799 1.304 0.00 0.00 +0.044 C ATOM 66 C LIG 1 16.668 -2.654 -0.358 0.00 0.00 +0.044 C ATOM 67 N LIG 1 13.749 1.379 -0.916 0.00 0.00 -0.236 NA ATOM 68 C LIG 1 13.165 -1.687 0.894 0.00 0.00 +0.031 A ATOM 69 C LIG 1 12.541 1.594 -0.453 0.00 0.00 +0.202 A ENDBRANCH 57 59 BRANCH 58 70 ATOM 70 O LIG 1 9.764 0.268 -1.319 0.00 0.00 -0.385 OA ATOM 71 H LIG 1 9.252 -0.367 -1.866 0.00 0.00 +0.210 HD ENDBRANCH 58 70 BRANCH 55 72 ATOM 72 C LIG 1 8.161 2.551 2.083 0.00 0.00 +0.190 C BRANCH 72 73 ATOM 73 O LIG 1 8.676 3.867 2.280 0.00 0.00 -0.392 OA ATOM 74 H LIG 1 9.641 3.814 2.146 0.00 0.00 +0.210 HD ENDBRANCH 72 73 ENDBRANCH 55 72 ENDBRANCH 53 54 ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 4 39 BRANCH 8 75 ATOM 75 C LIG 1 -1.976 0.598 4.040 0.00 0.00 +0.105 C BRANCH 75 76 ATOM 76 C LIG 1 -2.009 1.267 5.405 0.00 0.00 +0.211 C ATOM 77 O LIG 1 -2.674 0.927 6.372 0.00 0.00 -0.276 OA ATOM 78 N LIG 1 -1.146 2.324 5.509 0.00 0.00 -0.329 N ATOM 79 H LIG 1 -0.399 2.458 4.837 0.00 0.00 +0.145 HD ATOM 80 H LIG 1 -1.034 2.720 6.434 0.00 0.00 +0.145 HD ENDBRANCH 75 76 ENDBRANCH 8 75 BRANCH 9 81 ATOM 81 C LIG 1 -5.277 0.920 4.105 0.00 0.00 +0.019 C BRANCH 81 82 ATOM 82 C LIG 1 -6.133 2.008 3.458 0.00 0.00 +0.096 C BRANCH 82 83 ATOM 83 C LIG 1 -7.133 2.608 4.423 0.00 0.00 +0.210 C ATOM 84 O LIG 1 -7.395 2.177 5.537 0.00 0.00 -0.276 OA ATOM 85 N LIG 1 -7.783 3.710 3.928 0.00 0.00 -0.329 N ATOM 86 H LIG 1 -8.375 4.176 4.604 0.00 0.00 +0.145 HD ATOM 87 H LIG 1 -7.304 4.306 3.267 0.00 0.00 +0.145 HD ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 9 81 BRANCH 14 88 ATOM 88 C LIG 1 -9.044 0.098 0.060 0.00 0.00 +0.108 C BRANCH 88 89 ATOM 89 C LIG 1 -9.240 0.895 1.328 0.00 0.00 +0.211 C ATOM 90 O LIG 1 -9.743 0.455 2.352 0.00 0.00 -0.276 OA ATOM 91 N LIG 1 -8.904 2.218 1.229 0.00 0.00 -0.329 N ATOM 92 H LIG 1 -8.924 2.743 2.095 0.00 0.00 +0.145 HD ATOM 93 H LIG 1 -8.251 2.515 0.516 0.00 0.00 +0.145 HD ENDBRANCH 88 89 ENDBRANCH 14 88 BRANCH 15 94 ATOM 94 C LIG 1 -7.704 -3.266 -1.399 0.00 0.00 +0.019 C BRANCH 94 95 ATOM 95 C LIG 1 -7.270 -3.792 -2.770 0.00 0.00 +0.096 C BRANCH 95 96 ATOM 96 C LIG 1 -8.303 -3.593 -3.861 0.00 0.00 +0.210 C ATOM 97 O LIG 1 -9.031 -2.610 -3.965 0.00 0.00 -0.276 OA ATOM 98 N LIG 1 -8.345 -4.583 -4.796 0.00 0.00 -0.329 N ATOM 99 H LIG 1 -8.966 -4.450 -5.587 0.00 0.00 +0.145 HD ATOM 100 H LIG 1 -7.687 -5.347 -4.826 0.00 0.00 +0.145 HD ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 15 94 BRANCH 20 101 ATOM 101 C LIG 1 -3.523 2.083 -4.988 0.00 0.00 +0.020 C BRANCH 101 102 ATOM 102 C LIG 1 -2.016 2.217 -5.208 0.00 0.00 +0.096 C BRANCH 102 103 ATOM 103 C LIG 1 -1.488 3.612 -4.967 0.00 0.00 +0.211 C ATOM 104 O LIG 1 -2.181 4.622 -4.982 0.00 0.00 -0.276 OA ATOM 105 N LIG 1 -0.147 3.673 -4.741 0.00 0.00 -0.329 N ATOM 106 H LIG 1 0.236 4.575 -4.494 0.00 0.00 +0.145 HD ATOM 107 H LIG 1 0.391 2.851 -4.466 0.00 0.00 +0.145 HD ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 20 101 TORSDOF 29