REMARK Name = BDB044503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.996 -1.058 1.914 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.748 -0.276 0.926 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.654 0.732 0.943 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.680 -0.833 0.073 0.00 0.00 +0.230 C ATOM 5 O LIG 1 2.840 -2.042 -0.059 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.470 0.189 -0.748 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 N LIG 1 4.189 1.090 0.141 0.00 0.00 -0.305 N ATOM 8 H LIG 1 3.683 1.842 0.587 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.462 0.962 0.615 0.00 0.00 +0.234 C ATOM 10 O LIG 1 5.828 1.738 1.504 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.398 -0.135 0.070 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 7.742 0.454 0.026 0.00 0.00 -0.304 N ATOM 13 H LIG 1 8.122 0.742 0.920 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 8.105 1.222 -1.064 0.00 0.00 +0.214 C ATOM 15 O LIG 1 7.417 1.317 -2.077 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 9.456 1.897 -0.902 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 9.635 3.095 -1.849 0.00 0.00 -0.008 C ATOM 18 C LIG 1 11.108 3.494 -1.930 0.00 0.00 +0.008 C ATOM 19 C LIG 1 8.798 4.288 -1.381 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 6.333 -1.357 0.996 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 6.969 -2.581 0.374 0.00 0.00 -0.045 A ATOM 22 C LIG 1 8.345 -2.811 0.496 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.940 -3.910 -0.131 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.161 -4.791 -0.878 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.790 -4.574 -1.004 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.194 -3.478 -0.375 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 0.013 -2.077 1.246 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 O LIG 1 -0.783 -2.762 2.222 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -1.562 -2.197 2.417 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -0.853 -1.539 0.099 0.00 0.00 +0.129 C BRANCH 30 33 ATOM 31 N LIG 1 -2.483 0.145 -0.500 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -2.334 -0.233 -1.431 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.967 -0.613 0.532 0.00 0.00 +0.216 C ATOM 34 O LIG 1 -2.399 -0.577 1.679 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 -3.762 0.830 -0.331 0.00 0.00 +0.156 C ATOM 36 C LIG 1 -3.766 2.149 -1.091 0.00 0.00 +0.038 C BRANCH 35 39 ATOM 37 N LIG 1 -6.142 0.213 -0.476 0.00 0.00 -0.308 N ATOM 38 H LIG 1 -6.292 1.014 0.128 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.864 -0.090 -0.893 0.00 0.00 +0.233 C ATOM 40 O LIG 1 -4.620 -0.989 -1.698 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -7.316 -0.530 -0.954 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 -7.692 -0.096 -2.404 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 -8.598 -1.007 -3.019 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -8.148 -1.870 -3.084 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -8.162 1.346 -2.584 0.00 0.00 +0.153 C BRANCH 45 46 ATOM 46 C LIG 1 -9.626 1.577 -2.318 0.00 0.00 +0.309 C ATOM 47 O LIG 1 -10.088 1.831 -1.213 0.00 0.00 -0.251 OA BRANCH 46 49 ATOM 48 C LIG 1 -11.751 1.686 -3.308 0.00 0.00 +0.280 C ATOM 49 O LIG 1 -10.346 1.492 -3.468 0.00 0.00 -0.468 OA ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 50 ATOM 50 C LIG 1 -8.414 -0.464 0.125 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 -9.677 -1.314 -0.107 0.00 0.00 -0.015 C ATOM 52 C LIG 1 -10.681 -1.055 1.023 0.00 0.00 +0.007 C ATOM 53 C LIG 1 -9.361 -2.810 -0.172 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 41 50 ENDBRANCH 37 41 ENDBRANCH 35 39 ENDBRANCH 31 35 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 1 54 ATOM 54 C LIG 1 0.337 -0.116 2.950 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 1.288 0.416 4.051 0.00 0.00 -0.015 C ATOM 56 C LIG 1 0.489 1.273 5.040 0.00 0.00 +0.007 C ATOM 57 C LIG 1 2.471 1.224 3.527 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 25