REMARK Name = BDB013766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.033 0.497 -1.473 0.00 0.00 -0.292 N ATOM 2 H LIG 1 2.611 0.639 -0.562 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 2.609 1.309 -2.502 0.00 0.00 +0.319 C ATOM 4 N LIG 1 1.339 1.892 -2.274 0.00 0.00 -0.271 N ATOM 5 C LIG 1 0.275 1.432 -1.483 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.736 2.403 -1.531 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.933 2.195 -0.815 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -2.135 1.003 -0.101 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -1.121 0.042 -0.080 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.300 3.433 -2.397 0.00 0.00 +0.028 A ATOM 11 C LIG 1 0.080 0.231 -0.772 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.931 3.071 -2.881 0.00 0.00 +0.096 A ATOM 13 O LIG 1 3.249 1.601 -3.502 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 6.634 -2.449 0.021 0.00 0.00 +0.237 C ATOM 15 N LIG 1 6.019 -1.308 -0.443 0.00 0.00 -0.287 N ATOM 16 C LIG 1 6.659 -0.057 -0.864 0.00 0.00 +0.164 C ATOM 17 C LIG 1 5.507 0.831 -1.360 0.00 0.00 +0.056 C ATOM 18 C LIG 1 4.332 -0.137 -1.537 0.00 0.00 +0.094 C ATOM 19 C LIG 1 4.580 -1.174 -0.444 0.00 0.00 +0.131 C ATOM 20 O LIG 1 5.987 -3.338 0.585 0.00 0.00 -0.274 OA BRANCH 16 21 ATOM 21 C LIG 1 7.347 0.655 0.322 0.00 0.00 +0.234 C ATOM 22 N LIG 1 8.250 1.619 -0.064 0.00 0.00 -0.307 N ATOM 23 H LIG 1 8.416 1.813 -1.043 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 7.078 0.410 1.495 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 8.991 2.413 0.909 0.00 0.00 +0.103 C ATOM 26 C LIG 1 10.324 2.857 0.327 0.00 0.00 -0.024 A ATOM 27 C LIG 1 10.777 4.186 0.440 0.00 0.00 -0.042 A ATOM 28 C LIG 1 12.014 4.546 -0.117 0.00 0.00 +0.004 A ATOM 29 C LIG 1 12.820 3.595 -0.740 0.00 0.00 +0.000 A ATOM 30 C LIG 1 12.400 2.271 -0.811 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.951 5.246 1.123 0.00 0.00 +0.035 C ATOM 32 C LIG 1 8.927 4.651 2.084 0.00 0.00 +0.007 C ATOM 33 C LIG 1 11.165 1.905 -0.278 0.00 0.00 +0.006 A ATOM 34 C LIG 1 8.107 3.583 1.374 0.00 0.00 +0.027 C ENDBRANCH 22 25 ENDBRANCH 16 21 BRANCH 14 35 ATOM 35 C LIG 1 8.162 -2.602 -0.188 0.00 0.00 +0.164 C BRANCH 35 37 ATOM 36 C LIG 1 9.656 -2.125 1.731 0.00 0.00 +0.230 C ATOM 37 N LIG 1 8.710 -2.925 1.126 0.00 0.00 -0.302 N ATOM 38 H LIG 1 8.153 -3.547 1.702 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 10.215 -1.198 1.145 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 9.925 -2.467 3.215 0.00 0.00 +0.137 C ATOM 41 C LIG 1 8.943 -1.659 4.063 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 11.719 -2.421 4.887 0.00 0.00 +0.101 C ATOM 43 N LIG 1 11.347 -2.202 3.502 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 11.557 -1.241 3.221 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 35 37 BRANCH 35 45 ATOM 45 C LIG 1 8.532 -3.660 -1.275 0.00 0.00 -0.011 C ATOM 46 C LIG 1 8.128 -5.093 -0.876 0.00 0.00 +0.013 C ATOM 47 C LIG 1 7.853 -3.308 -2.614 0.00 0.00 +0.013 C ATOM 48 C LIG 1 10.060 -3.637 -1.504 0.00 0.00 +0.013 C ENDBRANCH 35 45 ENDBRANCH 14 35 ENDBRANCH 1 18 BRANCH 8 49 ATOM 49 C LIG 1 -3.466 0.731 0.570 0.00 0.00 +0.143 C BRANCH 49 50 ATOM 50 N LIG 1 -4.518 0.354 -0.386 0.00 0.00 -0.286 N ATOM 51 C LIG 1 -5.447 1.346 -0.708 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -5.238 2.526 -0.387 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 C LIG 1 -6.722 1.009 -1.524 0.00 0.00 +0.167 C ATOM 54 N LIG 1 -7.822 0.247 -0.889 0.00 0.00 -0.284 N ATOM 55 C LIG 1 -8.268 0.670 0.366 0.00 0.00 +0.237 C ATOM 56 O LIG 1 -7.593 1.445 1.054 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 -8.694 -0.370 -1.890 0.00 0.00 +0.144 C ATOM 58 C LIG 1 -9.098 0.611 -2.979 0.00 0.00 -0.027 A ATOM 59 C LIG 1 -8.448 1.859 -3.125 0.00 0.00 -0.040 A ATOM 60 C LIG 1 -8.856 2.741 -4.134 0.00 0.00 +0.004 A ATOM 61 C LIG 1 -9.879 2.381 -5.011 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -10.503 1.142 -4.887 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -10.114 0.258 -3.880 0.00 0.00 +0.005 A ATOM 64 C LIG 1 -7.330 2.264 -2.178 0.00 0.00 +0.067 C BRANCH 55 65 ATOM 65 C LIG 1 -9.595 0.119 0.971 0.00 0.00 +0.164 C BRANCH 65 66 ATOM 66 N LIG 1 -9.280 -0.248 2.358 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -8.908 0.498 2.935 0.00 0.00 +0.150 HD ATOM 68 C LIG 1 -8.986 -1.536 2.742 0.00 0.00 +0.230 C ATOM 69 O LIG 1 -8.935 -2.479 1.954 0.00 0.00 -0.274 OA BRANCH 68 70 ATOM 70 C LIG 1 -8.785 -1.702 4.271 0.00 0.00 +0.137 C ATOM 71 C LIG 1 -7.348 -2.137 4.540 0.00 0.00 +0.034 C BRANCH 70 72 ATOM 72 N LIG 1 -9.803 -2.659 4.745 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -9.689 -3.536 4.231 0.00 0.00 +0.122 HD ATOM 74 C LIG 1 -9.758 -2.901 6.176 0.00 0.00 +0.101 C ENDBRANCH 70 72 ENDBRANCH 68 70 ENDBRANCH 65 66 BRANCH 65 75 ATOM 75 C LIG 1 -10.792 1.135 0.963 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -11.183 1.550 -0.463 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -12.031 0.458 1.597 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -10.490 2.423 1.757 0.00 0.00 +0.013 C ENDBRANCH 65 75 ENDBRANCH 55 65 ENDBRANCH 51 53 BRANCH 50 79 ATOM 79 C LIG 1 -4.467 -1.051 -0.891 0.00 0.00 +0.132 C BRANCH 79 80 ATOM 80 C LIG 1 -4.537 -1.172 -2.416 0.00 0.00 -0.025 A ATOM 81 C LIG 1 -5.412 -2.049 -3.080 0.00 0.00 +0.005 A ATOM 82 C LIG 1 -5.428 -2.132 -4.476 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -4.566 -1.347 -5.235 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -3.685 -0.479 -4.600 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -3.667 -0.398 -3.207 0.00 0.00 +0.005 A ENDBRANCH 79 80 BRANCH 79 86 ATOM 86 C LIG 1 -5.340 -2.024 -0.061 0.00 0.00 +0.186 C BRANCH 86 87 ATOM 87 O LIG 1 -4.762 -2.196 1.244 0.00 0.00 -0.381 OA ATOM 88 C LIG 1 -5.290 -3.341 1.898 0.00 0.00 +0.194 C ENDBRANCH 86 87 ENDBRANCH 79 86 ENDBRANCH 50 79 ENDBRANCH 49 50 ENDBRANCH 8 49 TORSDOF 20