REMARK Name = BDB015321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.131 -1.458 1.662 0.00 0.00 +0.046 A ATOM 2 C LIG 1 0.888 -0.281 1.421 0.00 0.00 +0.012 A ATOM 3 C LIG 1 0.548 1.037 1.020 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.695 1.780 1.048 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.781 0.966 1.329 0.00 0.00 -0.271 N ATOM 6 C LIG 1 4.115 1.439 1.277 0.00 0.00 +0.319 C ATOM 7 N LIG 1 5.072 0.451 1.143 0.00 0.00 -0.292 N ATOM 8 H LIG 1 4.760 -0.464 0.849 0.00 0.00 +0.151 HD ATOM 9 O LIG 1 4.321 2.643 1.280 0.00 0.00 -0.249 OA ATOM 10 C LIG 1 2.275 -0.296 1.667 0.00 0.00 +0.059 A ATOM 11 C LIG 1 2.881 -1.428 2.252 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.106 -2.570 2.513 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.746 -2.593 2.216 0.00 0.00 +0.014 A ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 6.429 0.835 0.792 0.00 0.00 +0.094 C ATOM 15 C LIG 1 7.534 0.100 1.559 0.00 0.00 +0.131 C ATOM 16 N LIG 1 8.621 -0.100 0.587 0.00 0.00 -0.287 N ATOM 17 C LIG 1 9.739 -0.800 0.971 0.00 0.00 +0.237 C ATOM 18 O LIG 1 10.024 -0.871 2.174 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 8.269 0.542 -0.688 0.00 0.00 +0.164 C ATOM 20 C LIG 1 6.744 0.518 -0.672 0.00 0.00 +0.056 C BRANCH 19 21 ATOM 21 C LIG 1 8.704 2.031 -0.782 0.00 0.00 +0.234 C ATOM 22 N LIG 1 9.400 2.505 0.310 0.00 0.00 -0.307 N ATOM 23 H LIG 1 9.713 1.827 1.005 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 8.421 2.721 -1.763 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 9.907 3.867 0.408 0.00 0.00 +0.103 C ATOM 26 C LIG 1 11.307 3.972 -0.182 0.00 0.00 -0.024 A ATOM 27 C LIG 1 12.457 4.069 0.625 0.00 0.00 -0.042 A ATOM 28 C LIG 1 13.720 4.170 0.016 0.00 0.00 +0.004 A ATOM 29 C LIG 1 13.856 4.160 -1.370 0.00 0.00 +0.000 A ATOM 30 C LIG 1 12.726 4.049 -2.176 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.361 4.171 2.130 0.00 0.00 +0.035 C ATOM 32 C LIG 1 11.006 3.729 2.684 0.00 0.00 +0.007 C ATOM 33 C LIG 1 11.466 3.957 -1.583 0.00 0.00 +0.006 A ATOM 34 C LIG 1 9.859 4.324 1.873 0.00 0.00 +0.027 C ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 17 35 ATOM 35 C LIG 1 10.688 -1.511 -0.046 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 C LIG 1 11.948 -0.733 -0.533 0.00 0.00 -0.011 C ATOM 37 C LIG 1 12.978 -1.748 -1.105 0.00 0.00 +0.013 C ATOM 38 C LIG 1 11.665 0.287 -1.646 0.00 0.00 +0.013 C ATOM 39 C LIG 1 12.627 0.004 0.642 0.00 0.00 +0.013 C ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 N LIG 1 9.942 -2.153 -1.140 0.00 0.00 -0.302 N ATOM 41 H LIG 1 9.703 -1.607 -1.957 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 9.196 -3.298 -1.072 0.00 0.00 +0.230 C ATOM 43 O LIG 1 8.339 -3.464 -1.945 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 9.428 -4.318 0.074 0.00 0.00 +0.137 C ATOM 45 C LIG 1 10.754 -5.051 -0.123 0.00 0.00 +0.034 C BRANCH 44 46 ATOM 46 N LIG 1 8.252 -5.217 0.234 0.00 0.00 -0.309 NA ATOM 47 H LIG 1 7.411 -4.661 0.040 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 8.238 -6.364 -0.668 0.00 0.00 +0.101 C ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 35 40 ENDBRANCH 17 35 ENDBRANCH 7 14 BRANCH 1 51 ATOM 49 N LIG 1 -1.698 -1.060 0.163 0.00 0.00 -0.281 N ATOM 50 H LIG 1 -0.946 -0.933 -0.506 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 -1.332 -1.476 1.431 0.00 0.00 +0.249 C ATOM 52 O LIG 1 -2.061 -1.865 2.337 0.00 0.00 -0.270 OA BRANCH 49 60 ATOM 53 C LIG 1 -8.550 -1.293 0.016 0.00 0.00 +0.237 C ATOM 54 N LIG 1 -7.870 -0.100 0.316 0.00 0.00 -0.284 N ATOM 55 C LIG 1 -7.759 0.880 -0.790 0.00 0.00 +0.167 C ATOM 56 C LIG 1 -6.847 0.356 -1.915 0.00 0.00 +0.067 C ATOM 57 C LIG 1 -5.509 -0.039 -1.345 0.00 0.00 -0.040 A ATOM 58 C LIG 1 -5.393 -0.401 0.011 0.00 0.00 -0.025 A ATOM 59 C LIG 1 -4.136 -0.771 0.524 0.00 0.00 +0.028 A ATOM 60 C LIG 1 -3.002 -0.780 -0.297 0.00 0.00 +0.034 A ATOM 61 C LIG 1 -3.141 -0.451 -1.649 0.00 0.00 +0.023 A ATOM 62 C LIG 1 -4.386 -0.106 -2.176 0.00 0.00 +0.006 A ATOM 63 C LIG 1 -6.575 -0.329 0.958 0.00 0.00 +0.144 C ATOM 64 O LIG 1 -7.956 -2.308 -0.357 0.00 0.00 -0.274 OA BRANCH 55 65 ATOM 65 C LIG 1 -9.107 1.326 -1.371 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -9.667 2.429 -0.759 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -9.070 3.043 -0.223 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -9.694 0.684 -2.242 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -11.003 2.895 -1.102 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -11.585 3.889 -0.106 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -12.765 4.571 -0.489 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -13.355 5.496 0.382 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -12.770 5.774 1.619 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -11.622 5.089 2.011 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -13.412 4.209 -1.804 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -12.393 4.053 -2.932 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -11.037 4.148 1.160 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -11.012 3.547 -2.497 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 55 65 BRANCH 53 79 ATOM 79 C LIG 1 -10.100 -1.280 0.249 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 C LIG 1 -10.592 -1.036 1.721 0.00 0.00 -0.011 C ATOM 81 C LIG 1 -9.657 -1.654 2.781 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -12.033 -1.562 1.935 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -10.662 0.488 2.001 0.00 0.00 +0.013 C ENDBRANCH 79 80 BRANCH 79 85 ATOM 84 C LIG 1 -10.652 -3.729 -0.111 0.00 0.00 +0.230 C ATOM 85 N LIG 1 -10.709 -2.401 -0.487 0.00 0.00 -0.302 N ATOM 86 H LIG 1 -10.753 -2.247 -1.487 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 -10.272 -4.122 0.988 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 -11.185 -4.709 -1.189 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -12.644 -5.002 -0.851 0.00 0.00 +0.034 C BRANCH 88 91 ATOM 90 C LIG 1 -10.810 -7.003 -1.993 0.00 0.00 +0.101 C ATOM 91 N LIG 1 -10.295 -5.886 -1.222 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 -10.101 -6.168 -0.260 0.00 0.00 +0.122 HD ENDBRANCH 88 91 ENDBRANCH 84 88 ENDBRANCH 79 85 ENDBRANCH 53 79 ENDBRANCH 49 60 ENDBRANCH 1 51 TORSDOF 17