REMARK Name = BDB012030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 -1.525 -1.019 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.922 -1.899 -0.236 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.175 -1.312 -0.447 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.333 -0.336 -1.441 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.230 0.054 -2.204 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.016 -0.535 -1.997 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.632 0.347 -1.681 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.770 -0.358 -1.333 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.667 -1.359 -1.223 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.663 1.457 -2.201 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.071 0.156 -1.716 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.501 1.452 -1.024 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -7.945 1.451 -1.199 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -8.647 2.636 -1.255 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -8.140 3.691 -0.861 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -8.460 0.083 -1.341 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -7.201 -0.796 -1.335 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -9.410 -0.316 -0.186 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -9.772 -1.648 -0.182 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.225 -2.317 -0.704 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -9.859 0.492 0.620 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -10.693 -2.198 0.806 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.006 -2.780 2.030 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.772 -3.614 2.872 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.214 -4.149 4.041 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.892 -3.862 4.376 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.135 -3.024 3.562 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -12.221 -3.844 2.541 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -12.443 -4.099 1.052 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.688 -2.483 2.399 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -11.525 -3.297 0.119 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -10.063 2.627 -1.890 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -10.925 3.433 -1.036 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -10.493 4.147 -0.449 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -12.164 2.995 -0.621 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -12.714 1.992 -1.071 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -12.861 3.935 0.382 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -13.555 5.048 -0.400 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -11.895 4.542 1.328 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -12.371 5.274 1.850 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -11.396 3.555 2.284 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -10.053 3.150 -3.369 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -11.476 3.056 -3.960 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.587 4.619 -3.468 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.129 2.281 -4.248 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 1.550 -2.103 -0.761 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.176 -1.273 0.220 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 6.217 -0.351 -0.234 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.761 -1.625 -0.600 0.00 0.00 +0.007 A ATOM 50 C LIG 1 4.417 -1.976 -0.453 0.00 0.00 +0.046 A ATOM 51 C LIG 1 3.507 -1.044 0.042 0.00 0.00 +0.121 A ATOM 52 C LIG 1 3.952 0.219 0.426 0.00 0.00 +0.046 A ATOM 53 C LIG 1 5.294 0.567 0.281 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 7.667 0.043 -0.414 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 8.665 -0.550 0.591 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 8.398 -0.206 2.075 0.00 0.00 +0.237 C ATOM 57 N LIG 1 9.061 0.864 2.697 0.00 0.00 -0.288 N ATOM 58 C LIG 1 9.348 2.165 2.058 0.00 0.00 +0.162 C ATOM 59 C LIG 1 8.061 2.991 1.957 0.00 0.00 +0.032 C ATOM 60 C LIG 1 7.089 2.681 3.112 0.00 0.00 +0.004 C ATOM 61 C LIG 1 7.806 2.207 4.380 0.00 0.00 +0.019 C ATOM 62 C LIG 1 8.778 1.040 4.130 0.00 0.00 +0.108 C ATOM 63 O LIG 1 7.682 -0.978 2.731 0.00 0.00 -0.274 OA BRANCH 58 64 ATOM 64 C LIG 1 10.283 2.250 0.835 0.00 0.00 +0.234 C ATOM 65 N LIG 1 11.377 1.421 0.921 0.00 0.00 -0.307 N ATOM 66 H LIG 1 11.390 0.712 1.644 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 10.143 3.089 -0.049 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 12.457 1.406 -0.064 0.00 0.00 +0.103 C ATOM 69 C LIG 1 13.624 0.595 0.481 0.00 0.00 -0.024 A ATOM 70 C LIG 1 14.261 -0.400 -0.284 0.00 0.00 -0.042 A ATOM 71 C LIG 1 15.320 -1.137 0.273 0.00 0.00 +0.004 A ATOM 72 C LIG 1 15.775 -0.863 1.559 0.00 0.00 +0.000 A ATOM 73 C LIG 1 15.183 0.148 2.305 0.00 0.00 +0.000 A ATOM 74 C LIG 1 13.811 -0.716 -1.689 0.00 0.00 +0.035 C ATOM 75 C LIG 1 13.067 0.450 -2.331 0.00 0.00 +0.007 C ATOM 76 C LIG 1 14.119 0.876 1.770 0.00 0.00 +0.006 A ATOM 77 C LIG 1 11.938 0.903 -1.420 0.00 0.00 +0.027 C ENDBRANCH 65 68 ENDBRANCH 58 64 ENDBRANCH 55 56 BRANCH 55 79 ATOM 78 C LIG 1 9.453 -2.693 -0.413 0.00 0.00 +0.230 C ATOM 79 N LIG 1 8.735 -2.016 0.537 0.00 0.00 -0.302 N ATOM 80 H LIG 1 8.205 -2.504 1.252 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 9.985 -2.111 -1.360 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 9.518 -4.237 -0.270 0.00 0.00 +0.137 C ATOM 83 C LIG 1 9.324 -4.782 1.142 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 11.972 -4.392 -0.120 0.00 0.00 +0.101 C ATOM 85 N LIG 1 10.775 -4.737 -0.882 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 10.852 -4.282 -1.796 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 55 79 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20