REMARK Name = BDB060221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.027 0.086 0.685 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.353 -0.580 0.867 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.398 0.303 0.412 0.00 0.00 -0.300 N ATOM 4 H LIG 1 0.577 0.810 -0.451 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.080 -1.496 1.645 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.759 -0.384 0.256 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 4.704 -0.458 1.809 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.705 -1.090 1.105 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.497 -2.063 1.308 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.948 0.741 1.682 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 7.873 -0.470 2.883 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.630 -0.724 3.399 0.00 0.00 -0.288 N ATOM 13 C LIG 1 5.504 -1.400 2.739 0.00 0.00 +0.162 C ATOM 14 C LIG 1 4.638 -1.879 3.908 0.00 0.00 +0.033 C ATOM 15 C LIG 1 4.878 -0.812 4.971 0.00 0.00 +0.021 C ATOM 16 C LIG 1 6.351 -0.486 4.804 0.00 0.00 +0.109 C ATOM 17 O LIG 1 8.791 -0.014 3.574 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 8.169 -0.834 1.420 0.00 0.00 +0.170 C BRANCH 18 20 ATOM 19 C LIG 1 9.065 0.483 -0.500 0.00 0.00 +0.234 C ATOM 20 N LIG 1 8.851 0.333 0.849 0.00 0.00 -0.302 N ATOM 21 H LIG 1 9.364 0.920 1.503 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 8.578 -0.278 -1.339 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 9.910 1.720 -0.878 0.00 0.00 +0.159 C BRANCH 23 26 ATOM 24 C LIG 1 12.258 0.356 -3.517 0.00 0.00 +0.109 C ATOM 25 C LIG 1 11.760 0.731 -2.147 0.00 0.00 +0.211 C ATOM 26 N LIG 1 10.571 1.430 -2.146 0.00 0.00 -0.304 N ATOM 27 H LIG 1 9.962 1.290 -2.944 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 12.380 0.453 -1.123 0.00 0.00 -0.276 OA ENDBRANCH 23 26 BRANCH 23 29 ATOM 29 C LIG 1 8.998 2.952 -0.974 0.00 0.00 +0.034 C BRANCH 29 30 ATOM 30 C LIG 1 9.697 4.324 -0.873 0.00 0.00 -0.015 C ATOM 31 C LIG 1 10.312 4.559 0.509 0.00 0.00 +0.007 C ATOM 32 C LIG 1 10.739 4.555 -1.964 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 33 ATOM 33 C LIG 1 9.084 -2.057 1.368 0.00 0.00 +0.152 C BRANCH 33 34 ATOM 34 C LIG 1 8.647 -3.138 2.316 0.00 0.00 +0.307 C ATOM 35 O LIG 1 7.820 -3.992 2.036 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 9.208 -3.053 3.543 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 9.770 -2.262 3.688 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 18 33 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 38 ATOM 38 C LIG 1 2.782 -0.931 -1.181 0.00 0.00 +0.043 C BRANCH 38 39 ATOM 39 C LIG 1 3.902 -0.339 -2.035 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 5.278 -0.852 -1.702 0.00 0.00 +0.305 C ATOM 41 O LIG 1 5.562 -1.813 -1.008 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 6.223 -0.107 -2.310 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 7.097 -0.438 -1.981 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 6 38 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 -1.480 -1.042 -0.266 0.00 0.00 +0.236 C ATOM 45 N LIG 1 -1.300 -2.314 0.260 0.00 0.00 -0.305 N ATOM 46 H LIG 1 -0.624 -2.365 1.026 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -1.866 -0.853 -1.413 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -1.336 -3.475 -0.623 0.00 0.00 +0.200 C BRANCH 48 49 ATOM 49 C LIG 1 -2.735 -3.903 -1.081 0.00 0.00 +0.231 C ATOM 50 N LIG 1 -3.773 -3.356 -0.365 0.00 0.00 -0.303 N ATOM 51 H LIG 1 -3.542 -2.537 0.193 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -2.902 -4.739 -1.966 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 -5.145 -3.424 -0.845 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C LIG 1 -5.925 -2.226 -0.260 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -7.200 -2.074 -0.773 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -7.325 -2.445 -1.709 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -5.445 -1.492 0.605 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -8.018 -0.887 -0.478 0.00 0.00 +0.163 C BRANCH 58 59 ATOM 59 C LIG 1 -7.467 0.294 -1.318 0.00 0.00 +0.234 C ATOM 60 N LIG 1 -8.033 1.522 -1.083 0.00 0.00 -0.302 N ATOM 61 H LIG 1 -8.735 1.650 -0.361 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 -6.641 0.126 -2.219 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 -7.635 2.717 -1.810 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C LIG 1 -7.855 3.948 -0.911 0.00 0.00 +0.231 C ATOM 65 O LIG 1 -8.440 3.903 0.169 0.00 0.00 -0.274 OA ATOM 66 N LIG 1 -7.359 5.133 -1.375 0.00 0.00 -0.328 N ATOM 67 H LIG 1 -6.652 5.167 -2.099 0.00 0.00 +0.145 HD ATOM 68 H LIG 1 -7.423 5.925 -0.750 0.00 0.00 +0.145 HD ENDBRANCH 63 64 BRANCH 63 69 ATOM 69 C LIG 1 -8.281 2.830 -3.205 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 C LIG 1 -9.819 2.756 -3.352 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -10.567 3.813 -2.544 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -10.400 1.366 -3.083 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 63 69 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 73 ATOM 73 C LIG 1 -8.158 -0.612 1.034 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -9.526 -0.098 1.432 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -10.662 -0.908 1.275 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -11.927 -0.428 1.614 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -12.072 0.860 2.127 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -10.949 1.665 2.309 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -9.681 1.185 1.972 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 58 73 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 80 ATOM 80 C LIG 1 -5.816 -4.765 -0.522 0.00 0.00 +0.043 C BRANCH 80 81 ATOM 81 C LIG 1 -5.877 -5.075 0.976 0.00 0.00 +0.123 C BRANCH 81 82 ATOM 82 C LIG 1 -6.601 -6.367 1.233 0.00 0.00 +0.305 C ATOM 83 O LIG 1 -7.365 -6.946 0.479 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 O LIG 1 -6.362 -6.849 2.468 0.00 0.00 -0.481 OA ATOM 85 H LIG 1 -6.896 -7.669 2.513 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 53 80 ENDBRANCH 50 53 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 1 44 BRANCH 1 86 ATOM 86 C LIG 1 -1.844 1.375 0.449 0.00 0.00 +0.141 C ATOM 87 C LIG 1 -2.140 2.095 1.764 0.00 0.00 +0.040 C BRANCH 86 88 ATOM 88 O LIG 1 -1.133 2.285 -0.411 0.00 0.00 -0.390 OA ATOM 89 H LIG 1 -0.481 2.757 0.139 0.00 0.00 +0.210 HD ENDBRANCH 86 88 ENDBRANCH 1 86 TORSDOF 36