REMARK Name = BDB054265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.331 -1.085 2.005 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.508 -0.056 0.739 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.112 -0.265 -0.033 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.121 -0.559 1.973 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.908 -0.659 2.910 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.923 0.200 0.447 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.692 -1.115 0.099 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.338 -2.160 1.009 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.260 -1.771 1.905 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.217 -0.936 0.153 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 -5.007 -1.923 -0.737 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 -7.204 -1.144 0.037 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -6.755 -1.077 0.944 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -6.378 -1.313 -1.048 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -6.705 -1.003 -2.191 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -8.454 -0.393 -0.073 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -8.073 1.058 0.303 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.805 2.029 -0.334 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -9.296 1.798 -1.192 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.215 1.315 1.149 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.531 3.435 -0.129 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -9.709 4.274 -0.567 0.00 0.00 +0.058 A ATOM 23 N LIG 1 -10.089 4.174 -1.870 0.00 0.00 -0.258 NA ATOM 24 C LIG 1 -11.155 4.907 -2.262 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -11.877 5.734 -1.416 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -11.485 5.814 -0.084 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -10.386 5.077 0.350 0.00 0.00 +0.025 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 -9.528 -0.966 0.889 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -10.848 -0.191 0.779 0.00 0.00 +0.010 C BRANCH 28 31 ATOM 30 C LIG 1 -10.709 -3.145 1.594 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -9.757 -2.472 0.613 0.00 0.00 +0.002 C ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 32 ATOM 32 C LIG 1 -5.180 -3.396 -0.265 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -4.066 -4.296 -0.813 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -5.321 -3.604 1.245 0.00 0.00 +0.008 C ENDBRANCH 11 32 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C LIG 1 -2.069 1.335 -0.590 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -1.962 0.976 -2.089 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -0.605 0.396 -2.487 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.246 2.227 -2.929 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 N LIG 1 2.312 -0.082 1.512 0.00 0.00 -0.291 N ATOM 40 C LIG 1 3.450 -0.600 0.888 0.00 0.00 +0.237 C ATOM 41 O LIG 1 3.525 -1.801 0.592 0.00 0.00 -0.274 OA ATOM 42 C LIG 1 2.313 1.216 2.192 0.00 0.00 +0.133 C BRANCH 40 43 ATOM 43 C LIG 1 4.625 0.350 0.563 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N LIG 1 5.808 -0.478 0.338 0.00 0.00 -0.302 N ATOM 45 H LIG 1 5.643 -1.360 -0.140 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 7.084 -0.046 0.600 0.00 0.00 +0.234 C ATOM 47 O LIG 1 7.307 1.084 1.036 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 8.203 -1.034 0.195 0.00 0.00 +0.163 C ATOM 49 N LIG 1 9.523 -0.749 0.785 0.00 0.00 -0.274 N ATOM 50 C LIG 1 10.371 0.278 0.418 0.00 0.00 +0.303 C ATOM 51 N LIG 1 9.735 1.331 -0.180 0.00 0.00 -0.287 N ATOM 52 H LIG 1 8.863 1.523 0.309 0.00 0.00 +0.151 HD ATOM 53 O LIG 1 11.572 0.252 0.659 0.00 0.00 -0.253 OA ATOM 54 C LIG 1 10.070 -1.925 1.438 0.00 0.00 +0.110 C ATOM 55 C LIG 1 9.265 -3.081 0.875 0.00 0.00 +0.021 C ATOM 56 C LIG 1 7.892 -2.458 0.681 0.00 0.00 +0.033 C BRANCH 51 57 ATOM 57 C LIG 1 10.415 2.541 -0.721 0.00 0.00 +0.105 C BRANCH 57 58 ATOM 58 C LIG 1 11.470 3.107 0.272 0.00 0.00 +0.186 C BRANCH 58 59 ATOM 59 O LIG 1 11.860 4.450 -0.054 0.00 0.00 -0.393 OA ATOM 60 H LIG 1 12.746 4.567 0.335 0.00 0.00 +0.209 HD ENDBRANCH 58 59 ENDBRANCH 57 58 BRANCH 57 61 ATOM 61 C LIG 1 11.072 2.236 -2.098 0.00 0.00 +0.186 C BRANCH 61 62 ATOM 62 O LIG 1 12.171 1.332 -2.010 0.00 0.00 -0.393 OA ATOM 63 H LIG 1 12.482 1.163 -2.916 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 57 61 BRANCH 57 64 ATOM 64 C LIG 1 9.300 3.605 -0.970 0.00 0.00 +0.186 C BRANCH 64 65 ATOM 65 O LIG 1 9.767 4.799 -1.593 0.00 0.00 -0.393 OA ATOM 66 H LIG 1 10.552 5.073 -1.067 0.00 0.00 +0.209 HD ENDBRANCH 64 65 ENDBRANCH 57 64 ENDBRANCH 51 57 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 67 ATOM 67 C LIG 1 4.329 1.289 -0.620 0.00 0.00 +0.067 C BRANCH 67 68 ATOM 68 C LIG 1 4.426 0.649 -1.988 0.00 0.00 -0.045 A ATOM 69 C LIG 1 3.385 -0.144 -2.487 0.00 0.00 +0.004 A ATOM 70 C LIG 1 3.485 -0.729 -3.749 0.00 0.00 +0.000 A ATOM 71 C LIG 1 4.624 -0.525 -4.526 0.00 0.00 +0.000 A ATOM 72 C LIG 1 5.668 0.258 -4.038 0.00 0.00 +0.000 A ATOM 73 C LIG 1 5.570 0.841 -2.775 0.00 0.00 +0.004 A ENDBRANCH 67 68 ENDBRANCH 43 67 ENDBRANCH 40 43 ENDBRANCH 1 39 BRANCH 1 74 ATOM 74 C LIG 1 1.731 -1.623 3.393 0.00 0.00 +0.086 C BRANCH 74 75 ATOM 75 C LIG 1 1.279 -3.026 3.616 0.00 0.00 +0.038 A ATOM 76 N LIG 1 1.875 -4.111 3.020 0.00 0.00 -0.348 N ATOM 77 H LIG 1 2.674 -4.091 2.399 0.00 0.00 +0.166 HD ATOM 78 C LIG 1 1.219 -5.229 3.455 0.00 0.00 +0.196 A ATOM 79 N LIG 1 0.245 -4.926 4.284 0.00 0.00 -0.244 NA ATOM 80 C LIG 1 0.272 -3.559 4.392 0.00 0.00 +0.133 A ENDBRANCH 74 75 ENDBRANCH 1 74 TORSDOF 31