REMARK Name = BDB043676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.024 -0.706 0.179 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.619 1.676 -0.270 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.246 1.570 0.515 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.063 0.559 -0.722 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.810 0.593 -1.703 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.815 2.915 -1.051 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -1.948 2.751 -2.115 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -1.467 2.004 -3.234 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.189 1.898 -3.877 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.224 2.057 -1.598 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 -3.927 2.764 -0.424 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 -5.841 1.232 -0.301 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -6.079 1.537 -1.240 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -4.748 1.730 0.348 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -4.399 1.364 1.468 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -6.734 0.220 0.276 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -7.355 -0.495 -0.946 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -7.745 -1.799 -0.864 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -8.072 -2.148 -1.758 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.550 0.119 -2.003 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -7.155 -2.808 -0.010 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -7.932 -4.103 -0.087 0.00 0.00 +0.058 A ATOM 23 N LIG 1 -7.619 -4.962 -1.092 0.00 0.00 -0.258 NA ATOM 24 C LIG 1 -8.358 -6.087 -1.204 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -9.421 -6.394 -0.368 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -9.728 -5.510 0.656 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -8.978 -4.345 0.800 0.00 0.00 +0.025 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 -7.781 0.892 1.208 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -8.770 1.775 0.433 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 30 C LIG 1 -7.715 -0.673 3.222 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -8.556 -0.101 2.090 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 32 ATOM 32 C LIG 1 -4.764 4.039 -0.744 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -3.948 5.304 -0.469 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -5.347 4.120 -2.156 0.00 0.00 +0.008 C ENDBRANCH 11 32 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C LIG 1 0.528 3.457 -1.598 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.672 4.980 -1.818 0.00 0.00 -0.015 C ATOM 37 C LIG 1 0.430 5.783 -0.542 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.162 5.533 -2.968 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 N LIG 1 1.410 -0.890 0.705 0.00 0.00 -0.291 N ATOM 40 C LIG 1 2.096 -2.030 0.284 0.00 0.00 +0.237 C ATOM 41 O LIG 1 1.513 -2.968 -0.267 0.00 0.00 -0.274 OA ATOM 42 C LIG 1 1.933 0.180 1.563 0.00 0.00 +0.133 C BRANCH 40 43 ATOM 43 C LIG 1 3.618 -2.151 0.542 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N LIG 1 4.268 -0.953 -0.002 0.00 0.00 -0.302 N ATOM 45 H LIG 1 3.626 -0.244 -0.340 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 5.494 -1.004 -0.648 0.00 0.00 +0.234 C ATOM 47 O LIG 1 6.267 -1.960 -0.596 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 5.790 0.299 -1.434 0.00 0.00 +0.162 C ATOM 49 N LIG 1 7.105 0.335 -2.074 0.00 0.00 -0.290 N ATOM 50 C LIG 1 8.321 0.566 -1.463 0.00 0.00 +0.216 C ATOM 51 O LIG 1 9.348 0.759 -2.114 0.00 0.00 -0.276 OA ATOM 52 C LIG 1 6.983 0.378 -3.521 0.00 0.00 +0.108 C ATOM 53 C LIG 1 5.623 1.011 -3.744 0.00 0.00 +0.021 C ATOM 54 C LIG 1 4.794 0.441 -2.603 0.00 0.00 +0.033 C BRANCH 50 55 ATOM 55 C LIG 1 8.329 0.596 0.058 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 C LIG 1 9.733 0.685 0.662 0.00 0.00 +0.038 C BRANCH 56 57 ATOM 57 C LIG 1 10.600 -0.533 0.349 0.00 0.00 +0.173 C BRANCH 57 58 ATOM 58 O LIG 1 10.027 -1.706 0.892 0.00 0.00 -0.287 OA BRANCH 58 59 ATOM 59 P LIG 1 9.923 -3.041 0.006 0.00 0.00 +0.472 P ATOM 60 O LIG 1 9.689 -4.341 0.684 0.00 0.00 -0.228 OA BRANCH 59 61 ATOM 61 O LIG 1 8.808 -2.666 -1.077 0.00 0.00 -0.303 OA ATOM 62 H LIG 1 7.911 -2.551 -0.675 0.00 0.00 +0.222 HD ENDBRANCH 59 61 BRANCH 59 63 ATOM 63 O LIG 1 11.212 -2.997 -0.940 0.00 0.00 -0.303 OA ATOM 64 H LIG 1 10.903 -2.876 -1.860 0.00 0.00 +0.222 HD ENDBRANCH 59 63 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 50 55 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 65 ATOM 65 C LIG 1 3.855 -2.474 2.026 0.00 0.00 +0.067 C BRANCH 65 66 ATOM 66 C LIG 1 5.295 -2.568 2.465 0.00 0.00 -0.045 A ATOM 67 C LIG 1 6.002 -3.762 2.303 0.00 0.00 +0.004 A ATOM 68 C LIG 1 7.323 -3.862 2.738 0.00 0.00 +0.000 A ATOM 69 C LIG 1 7.954 -2.763 3.316 0.00 0.00 +0.000 A ATOM 70 C LIG 1 7.266 -1.567 3.474 0.00 0.00 +0.000 A ATOM 71 C LIG 1 5.938 -1.470 3.054 0.00 0.00 +0.004 A ENDBRANCH 65 66 ENDBRANCH 43 65 ENDBRANCH 40 43 ENDBRANCH 1 39 BRANCH 1 72 ATOM 72 C LIG 1 -1.066 -0.725 1.258 0.00 0.00 +0.089 C BRANCH 72 73 ATOM 73 C LIG 1 -1.313 -2.073 1.835 0.00 0.00 +0.061 A ATOM 74 N LIG 1 -2.413 -2.793 1.438 0.00 0.00 -0.241 NA ATOM 75 C LIG 1 -2.357 -3.917 2.109 0.00 0.00 +0.196 A ATOM 76 N LIG 1 -1.288 -3.946 2.957 0.00 0.00 -0.351 N ATOM 77 H LIG 1 -1.043 -4.712 3.569 0.00 0.00 +0.166 HD ATOM 78 C LIG 1 -0.608 -2.770 2.796 0.00 0.00 +0.107 A ENDBRANCH 72 73 ENDBRANCH 1 72 TORSDOF 31