REMARK Name = BDB013791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.942 0.351 0.326 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.123 1.442 0.028 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.227 1.234 -0.288 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.746 -0.067 -0.296 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.079 -1.153 0.031 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.421 -0.944 0.355 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.152 -0.364 -0.681 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.088 0.609 -0.396 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.850 1.323 0.276 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.430 -1.439 -1.200 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.480 0.382 -0.727 0.00 0.00 +0.093 C ATOM 12 C LIG 1 5.172 -0.684 0.134 0.00 0.00 +0.131 C ATOM 13 N LIG 1 6.586 -0.324 0.075 0.00 0.00 -0.287 N ATOM 14 C LIG 1 7.661 -1.184 0.042 0.00 0.00 +0.237 C ATOM 15 O LIG 1 8.760 -0.807 -0.390 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 6.760 1.049 -0.390 0.00 0.00 +0.164 C ATOM 17 C LIG 1 5.343 1.616 -0.497 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 7.569 1.924 0.582 0.00 0.00 +0.234 C ATOM 19 N LIG 1 8.027 3.096 0.014 0.00 0.00 -0.307 N ATOM 20 H LIG 1 7.982 3.216 -0.990 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 7.721 1.664 1.775 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 8.790 4.076 0.778 0.00 0.00 +0.103 C ATOM 23 C LIG 1 9.571 4.950 -0.189 0.00 0.00 -0.024 A ATOM 24 C LIG 1 9.179 6.272 -0.474 0.00 0.00 -0.042 A ATOM 25 C LIG 1 9.931 7.022 -1.389 0.00 0.00 +0.004 A ATOM 26 C LIG 1 11.040 6.470 -2.030 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.410 5.156 -1.769 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.020 6.928 0.235 0.00 0.00 +0.035 C ATOM 29 C LIG 1 7.082 5.928 0.905 0.00 0.00 +0.007 C ATOM 30 C LIG 1 10.683 4.399 -0.854 0.00 0.00 +0.006 A ATOM 31 C LIG 1 7.882 4.903 1.702 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 7.490 -2.635 0.563 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 7.908 -2.813 2.053 0.00 0.00 -0.011 C ATOM 34 C LIG 1 7.038 -1.935 2.973 0.00 0.00 +0.013 C ATOM 35 C LIG 1 9.385 -2.459 2.300 0.00 0.00 +0.013 C ATOM 36 C LIG 1 7.679 -4.282 2.469 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 8.314 -3.450 -0.336 0.00 0.00 -0.302 N ATOM 38 H LIG 1 9.261 -3.098 -0.444 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 7.757 -4.061 -1.439 0.00 0.00 +0.230 C ATOM 40 O LIG 1 6.538 -4.126 -1.611 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 8.745 -4.603 -2.503 0.00 0.00 +0.137 C ATOM 42 C LIG 1 10.189 -4.773 -2.050 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 8.635 -3.830 -3.762 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 7.670 -3.937 -4.076 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 8.901 -2.411 -3.628 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 47 ATOM 46 N LIG 1 -4.306 0.169 -0.337 0.00 0.00 -0.291 N ATOM 47 C LIG 1 -3.367 0.558 0.630 0.00 0.00 +0.247 C ATOM 48 O LIG 1 -3.646 0.987 1.746 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 -5.716 0.306 0.060 0.00 0.00 +0.131 C BRANCH 49 52 ATOM 50 C LIG 1 -8.707 -0.096 1.417 0.00 0.00 +0.237 C ATOM 51 N LIG 1 -7.630 -0.929 1.156 0.00 0.00 -0.291 N ATOM 52 C LIG 1 -6.181 -0.573 1.277 0.00 0.00 +0.098 C ATOM 53 C LIG 1 -5.269 -1.821 1.496 0.00 0.00 +0.059 C ATOM 54 C LIG 1 -5.978 -3.015 2.086 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -7.289 -3.273 1.645 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -7.963 -4.420 2.080 0.00 0.00 +0.005 A ATOM 57 C LIG 1 -7.331 -5.299 2.962 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -6.032 -5.035 3.415 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -5.350 -3.905 2.962 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -7.916 -2.288 0.691 0.00 0.00 +0.143 C ATOM 61 O LIG 1 -9.871 -0.491 1.248 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 -8.486 1.353 1.915 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 -8.759 1.542 3.444 0.00 0.00 -0.011 C ATOM 64 C LIG 1 -8.652 3.046 3.793 0.00 0.00 +0.013 C ATOM 65 C LIG 1 -7.700 0.793 4.282 0.00 0.00 +0.013 C ATOM 66 C LIG 1 -10.150 1.046 3.883 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 -9.019 2.571 -0.168 0.00 0.00 +0.230 C ATOM 68 N LIG 1 -9.415 2.146 1.084 0.00 0.00 -0.302 N ATOM 69 H LIG 1 -10.380 1.857 1.176 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -7.832 2.592 -0.503 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -10.143 3.101 -1.111 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -11.490 2.405 -0.952 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 -9.559 1.704 -3.054 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -9.660 3.061 -2.519 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -8.711 3.444 -2.497 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 49 52 ENDBRANCH 46 49 BRANCH 46 76 ATOM 76 C LIG 1 -3.977 0.364 -1.759 0.00 0.00 +0.143 C BRANCH 76 77 ATOM 77 C LIG 1 -4.848 -0.376 -2.754 0.00 0.00 -0.022 A ATOM 78 C LIG 1 -4.813 -1.791 -2.910 0.00 0.00 -0.013 A ATOM 79 C LIG 1 -5.668 -2.398 -3.869 0.00 0.00 -0.018 A ATOM 80 C LIG 1 -5.663 -3.789 -4.044 0.00 0.00 +0.008 A ATOM 81 C LIG 1 -4.821 -4.604 -3.288 0.00 0.00 +0.001 A ATOM 82 C LIG 1 -3.977 -4.036 -2.348 0.00 0.00 +0.001 A ATOM 83 C LIG 1 -6.510 -1.601 -4.658 0.00 0.00 +0.008 A ATOM 84 C LIG 1 -6.525 -0.218 -4.512 0.00 0.00 +0.001 A ATOM 85 C LIG 1 -3.967 -2.646 -2.171 0.00 0.00 +0.009 A ATOM 86 C LIG 1 -5.705 0.386 -3.566 0.00 0.00 +0.006 A ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 1 47 TORSDOF 19