REMARK Name = BDB013760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.571 0.243 -0.353 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.483 0.053 -1.739 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.757 0.130 -2.379 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.923 0.406 -1.649 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.825 0.605 -0.264 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.586 0.529 0.380 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.855 -0.594 -0.208 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.544 -1.312 -0.849 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.878 0.198 0.361 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.044 0.827 1.399 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.434 0.891 0.815 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.330 0.087 0.657 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.471 -1.262 0.135 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.089 -1.622 -0.405 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.131 -0.797 0.458 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.931 0.492 0.711 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.567 0.467 0.547 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -6.880 -2.240 1.249 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.903 -3.090 0.892 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.426 -2.912 0.040 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.316 -2.288 2.338 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.441 -4.079 1.811 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.869 -4.397 1.408 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.196 -5.579 0.715 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.528 -5.811 0.341 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.522 -4.876 0.632 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.199 -3.699 1.302 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.166 -6.642 0.424 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.726 -6.157 0.569 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.882 -3.461 1.688 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.557 -5.336 1.845 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.236 2.339 1.329 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -7.612 3.626 -0.742 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -8.088 3.170 0.470 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.080 2.962 0.510 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -6.444 3.488 -1.099 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -8.687 4.282 -1.642 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -9.156 3.231 -2.644 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -8.958 6.178 -3.189 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -8.093 5.483 -2.253 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -7.214 5.222 -2.704 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -7.584 2.514 2.842 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -6.620 1.687 3.716 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.025 2.087 3.183 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -7.417 4.002 3.230 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.255 0.536 -2.346 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.170 -0.600 -2.195 0.00 0.00 -0.295 N ATOM 48 C LIG 1 5.556 -0.476 -2.006 0.00 0.00 +0.237 C ATOM 49 O LIG 1 6.289 -1.473 -2.015 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.176 0.945 -1.821 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.541 0.856 -1.257 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.670 0.861 0.128 0.00 0.00 +0.237 C ATOM 53 O LIG 1 6.708 1.127 0.861 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.630 0.474 -2.161 0.00 0.00 +0.144 C ATOM 55 C LIG 1 8.347 0.593 -3.638 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.181 1.209 -4.114 0.00 0.00 -0.040 A ATOM 57 C LIG 1 6.966 1.339 -5.492 0.00 0.00 +0.004 A ATOM 58 C LIG 1 7.899 0.833 -6.398 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.054 0.209 -5.931 0.00 0.00 +0.000 A ATOM 60 C LIG 1 9.280 0.093 -4.559 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.190 1.755 -3.125 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.065 0.600 0.769 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.167 -0.754 1.546 0.00 0.00 -0.011 C ATOM 64 C LIG 1 8.832 -1.936 0.620 0.00 0.00 +0.013 C ATOM 65 C LIG 1 10.624 -0.940 2.030 0.00 0.00 +0.013 C ATOM 66 C LIG 1 8.245 -0.827 2.779 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 9.293 1.747 1.657 0.00 0.00 -0.302 N ATOM 68 H LIG 1 8.601 1.855 2.389 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 9.816 2.928 1.146 0.00 0.00 +0.230 C ATOM 70 O LIG 1 10.254 3.011 0.000 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 9.768 4.101 2.158 0.00 0.00 +0.137 C ATOM 72 C LIG 1 8.346 4.671 2.178 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 10.713 5.188 1.825 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 10.547 5.978 2.448 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 12.105 4.771 1.940 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.665 -1.937 -2.548 0.00 0.00 +0.113 C BRANCH 76 77 ATOM 77 C LIG 1 3.068 -2.743 -1.385 0.00 0.00 +0.054 C BRANCH 77 78 ATOM 78 C LIG 1 4.060 -3.213 -0.351 0.00 0.00 -0.046 A ATOM 79 C LIG 1 4.202 -2.526 0.862 0.00 0.00 +0.004 A ATOM 80 C LIG 1 5.103 -2.975 1.829 0.00 0.00 +0.000 A ATOM 81 C LIG 1 5.879 -4.108 1.595 0.00 0.00 +0.000 A ATOM 82 C LIG 1 5.755 -4.792 0.385 0.00 0.00 +0.000 A ATOM 83 C LIG 1 4.851 -4.348 -0.583 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20