REMARK Name = BDB044671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.287 -1.357 1.286 0.00 0.00 +0.025 A ATOM 2 C LIG 1 -0.817 -1.098 0.018 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.153 -1.395 -0.259 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.972 -1.933 0.743 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.433 -2.221 2.000 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.094 -1.926 2.274 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.380 -2.301 0.460 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -5.124 -1.530 -0.404 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -6.019 -1.979 -0.581 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.875 -3.306 0.961 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.155 -0.063 -0.380 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.389 0.446 0.379 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -7.454 0.477 -0.621 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -8.761 0.885 -0.427 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -9.473 1.079 -1.415 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.891 0.390 -1.985 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.377 0.512 -1.778 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.231 -0.916 -2.750 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.413 -1.513 -2.383 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.108 -0.908 -1.952 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.532 -1.343 -3.665 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.950 -2.679 -3.071 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.723 -3.548 -2.089 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -11.022 -4.012 -2.368 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.705 -4.780 -1.410 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.092 -5.135 -0.210 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.780 -4.740 0.040 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.725 -3.658 -3.655 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -10.737 -3.296 -4.760 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.102 -3.954 -0.892 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -9.788 -2.211 -4.272 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.293 1.065 1.024 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -10.101 -0.156 1.593 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -11.164 -0.739 0.645 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -10.786 0.227 2.922 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -9.112 -1.302 1.905 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -9.878 2.408 1.185 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -9.247 3.128 1.520 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -11.087 2.853 0.690 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -11.904 2.149 0.110 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -11.362 4.350 0.983 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -11.784 4.499 2.444 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -12.448 4.875 0.124 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -13.179 4.155 0.101 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -11.997 5.091 -1.245 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 C LIG 1 2.250 -0.809 1.728 0.00 0.00 -0.061 C ATOM 47 C LIG 1 1.089 -1.062 1.547 0.00 0.00 -0.061 C BRANCH 46 55 ATOM 48 C LIG 1 8.375 -0.135 -0.665 0.00 0.00 +0.237 C ATOM 49 N LIG 1 7.856 0.986 -0.003 0.00 0.00 -0.284 N ATOM 50 C LIG 1 8.291 1.469 1.326 0.00 0.00 +0.167 C ATOM 51 C LIG 1 7.812 0.523 2.428 0.00 0.00 +0.067 C ATOM 52 C LIG 1 6.342 0.170 2.221 0.00 0.00 -0.040 A ATOM 53 C LIG 1 5.687 0.448 0.997 0.00 0.00 -0.026 A ATOM 54 C LIG 1 4.331 0.120 0.849 0.00 0.00 +0.022 A ATOM 55 C LIG 1 3.636 -0.495 1.891 0.00 0.00 +0.026 A ATOM 56 C LIG 1 4.290 -0.807 3.081 0.00 0.00 +0.017 A ATOM 57 C LIG 1 5.637 -0.474 3.248 0.00 0.00 +0.005 A ATOM 58 C LIG 1 6.410 1.144 -0.150 0.00 0.00 +0.144 C ATOM 59 O LIG 1 7.752 -0.650 -1.605 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 9.715 2.039 1.461 0.00 0.00 +0.234 C ATOM 61 N LIG 1 10.074 2.839 0.390 0.00 0.00 -0.307 N ATOM 62 H LIG 1 9.393 2.964 -0.355 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 10.383 1.946 2.485 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 11.149 3.821 0.481 0.00 0.00 +0.103 C ATOM 65 C LIG 1 11.463 4.353 -0.903 0.00 0.00 -0.024 A ATOM 66 C LIG 1 10.766 5.461 -1.419 0.00 0.00 -0.042 A ATOM 67 C LIG 1 11.047 5.906 -2.721 0.00 0.00 +0.004 A ATOM 68 C LIG 1 12.017 5.273 -3.496 0.00 0.00 +0.000 A ATOM 69 C LIG 1 12.713 4.185 -2.983 0.00 0.00 +0.000 A ATOM 70 C LIG 1 9.742 6.214 -0.604 0.00 0.00 +0.035 C ATOM 71 C LIG 1 9.570 5.764 0.850 0.00 0.00 +0.007 C ATOM 72 C LIG 1 12.439 3.729 -1.695 0.00 0.00 +0.006 A ATOM 73 C LIG 1 10.771 4.999 1.399 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 9.662 -0.838 -0.160 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 10.787 -0.977 -1.241 0.00 0.00 -0.011 C ATOM 76 C LIG 1 10.379 -1.825 -2.463 0.00 0.00 +0.013 C ATOM 77 C LIG 1 12.026 -1.646 -0.603 0.00 0.00 +0.013 C ATOM 78 C LIG 1 11.215 0.414 -1.731 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C LIG 1 9.515 -2.743 1.464 0.00 0.00 +0.230 C ATOM 80 N LIG 1 9.166 -2.154 0.271 0.00 0.00 -0.302 N ATOM 81 H LIG 1 8.474 -2.588 -0.329 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 10.360 -2.253 2.216 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 8.826 -4.100 1.764 0.00 0.00 +0.137 C ATOM 84 C LIG 1 7.305 -3.991 1.685 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 9.469 -5.949 3.215 0.00 0.00 +0.101 C ATOM 86 N LIG 1 9.188 -4.525 3.136 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 10.022 -3.998 3.415 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 48 74 ENDBRANCH 46 55 ENDBRANCH 1 47 TORSDOF 18