REMARK Name = BDB012038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.742 0.991 0.400 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -2.124 2.162 0.843 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.151 2.105 1.845 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.765 0.874 2.397 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -1.394 -0.295 1.949 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.371 -0.240 0.952 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -4.740 0.114 -0.674 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -4.879 -0.398 0.190 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.762 1.089 -0.677 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -3.734 2.010 -1.486 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -8.405 0.987 0.873 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.687 0.491 -0.186 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -7.669 -0.944 -0.466 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -6.650 -1.115 -1.607 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.859 0.192 -1.612 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -6.907 1.221 -1.173 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.971 0.221 1.664 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -9.042 -1.469 -0.943 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -9.123 -2.849 -0.957 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.276 -3.382 -0.817 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -9.952 -0.739 -1.330 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -10.232 -3.550 -1.592 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.779 -4.038 -2.959 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.466 -5.392 -3.197 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.015 -5.781 -4.469 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.864 -4.840 -5.490 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.171 -3.503 -5.258 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.689 -6.452 -2.144 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.768 -5.888 -0.729 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.624 -3.105 -4.001 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.717 -4.693 -0.686 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.539 2.522 1.041 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -7.730 3.101 2.243 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -7.984 4.622 2.338 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.118 2.468 3.592 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -6.220 2.885 2.021 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 37 C LIG 1 -10.735 3.246 0.162 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -9.982 2.732 1.195 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -10.445 2.073 1.814 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -10.240 3.779 -0.828 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -12.258 3.101 0.357 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -12.694 1.749 -0.202 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -12.855 5.454 0.342 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -12.979 4.178 -0.355 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -12.535 4.271 -1.276 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 32 38 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 0.293 0.830 3.479 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 1.066 -0.376 3.475 0.00 0.00 -0.487 OA BRANCH 47 48 ATOM 48 C LIG 1 2.117 -0.475 2.606 0.00 0.00 +0.121 A ATOM 49 C LIG 1 2.928 -1.599 2.797 0.00 0.00 +0.046 A ATOM 50 C LIG 1 4.029 -1.839 1.970 0.00 0.00 +0.009 A ATOM 51 C LIG 1 4.333 -0.953 0.931 0.00 0.00 -0.028 A ATOM 52 C LIG 1 3.514 0.169 0.738 0.00 0.00 +0.009 A ATOM 53 C LIG 1 2.413 0.405 1.567 0.00 0.00 +0.046 A BRANCH 51 54 ATOM 54 C LIG 1 5.541 -1.170 0.046 0.00 0.00 +0.165 C BRANCH 54 55 ATOM 55 N LIG 1 6.588 -0.179 0.319 0.00 0.00 -0.216 N ATOM 56 C LIG 1 7.481 0.168 -0.691 0.00 0.00 +0.236 C ATOM 57 O LIG 1 7.492 -0.406 -1.785 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 8.251 1.484 -0.533 0.00 0.00 +0.088 C ATOM 59 C LIG 1 9.578 1.479 -1.299 0.00 0.00 +0.087 C ATOM 60 C LIG 1 10.252 2.787 -0.870 0.00 0.00 +0.013 C ATOM 61 C LIG 1 9.621 3.173 0.470 0.00 0.00 +0.002 C ATOM 62 C LIG 1 8.633 2.062 0.820 0.00 0.00 +0.013 C BRANCH 59 63 ATOM 63 C LIG 1 10.482 0.300 -0.948 0.00 0.00 +0.217 C ATOM 64 N LIG 1 11.474 0.089 -1.875 0.00 0.00 -0.308 N ATOM 65 H LIG 1 11.574 0.733 -2.648 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 10.379 -0.342 0.092 0.00 0.00 -0.275 OA BRANCH 64 67 ATOM 67 C LIG 1 12.511 -0.918 -1.706 0.00 0.00 +0.103 C ATOM 68 C LIG 1 13.859 -0.223 -1.671 0.00 0.00 -0.024 A ATOM 69 C LIG 1 14.739 -0.256 -2.770 0.00 0.00 -0.042 A ATOM 70 C LIG 1 15.962 0.425 -2.690 0.00 0.00 +0.004 A ATOM 71 C LIG 1 16.306 1.139 -1.542 0.00 0.00 +0.000 A ATOM 72 C LIG 1 15.433 1.181 -0.460 0.00 0.00 +0.000 A ATOM 73 C LIG 1 14.430 -1.063 -4.006 0.00 0.00 +0.035 C ATOM 74 C LIG 1 12.954 -1.433 -4.140 0.00 0.00 +0.007 C ATOM 75 C LIG 1 14.215 0.506 -0.524 0.00 0.00 +0.006 A ATOM 76 C LIG 1 12.416 -1.970 -2.819 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 59 63 ENDBRANCH 56 58 BRANCH 55 77 ATOM 77 N LIG 1 7.067 -0.211 1.662 0.00 0.00 -0.230 N ATOM 78 H LIG 1 6.551 0.369 2.311 0.00 0.00 +0.173 HD ATOM 79 C LIG 1 7.756 -1.330 2.127 0.00 0.00 +0.246 C ATOM 80 O LIG 1 7.982 -2.323 1.436 0.00 0.00 -0.273 OA BRANCH 79 81 ATOM 81 C LIG 1 8.107 -1.282 3.639 0.00 0.00 +0.139 C ATOM 82 C LIG 1 8.652 0.064 4.113 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 8.991 -2.416 4.014 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 8.604 -3.247 3.555 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 10.365 -2.272 3.525 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 55 77 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20