REMARK Name = BDB044725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.423 0.352 -0.163 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.294 1.145 -0.257 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.043 1.496 -1.176 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.619 -0.415 0.778 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.814 1.020 0.691 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -0.460 1.625 2.071 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.469 3.165 2.190 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.556 3.851 1.266 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.952 5.259 1.722 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.113 5.912 2.589 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.410 5.090 3.843 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.214 3.585 3.646 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.119 1.577 0.048 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.236 1.018 -1.269 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.173 0.908 -1.509 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.388 1.345 0.897 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -3.880 -0.119 0.932 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.954 -0.325 -0.144 0.00 0.00 +0.217 C ATOM 19 N LIG 1 -6.172 0.269 0.089 0.00 0.00 -0.305 N ATOM 20 H LIG 1 -6.400 0.505 1.046 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.707 -0.928 -1.187 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.326 -0.044 -0.750 0.00 0.00 +0.224 C BRANCH 22 23 ATOM 23 C LIG 1 -8.209 -1.064 -0.041 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -8.114 -1.352 1.146 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -9.146 -1.552 -0.895 0.00 0.00 -0.459 OA BRANCH 25 26 ATOM 26 C LIG 1 -10.037 -2.500 -0.300 0.00 0.00 +0.267 C BRANCH 26 27 ATOM 27 C LIG 1 -11.161 -2.758 -1.270 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -10.950 -3.565 -2.397 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -11.983 -3.790 -3.308 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -13.234 -3.210 -3.104 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -13.452 -2.400 -1.990 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -12.420 -2.171 -1.079 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 33 ATOM 33 C LIG 1 -4.372 -0.653 2.314 0.00 0.00 -0.005 C ATOM 34 C LIG 1 -3.263 -1.464 2.993 0.00 0.00 +0.008 C ATOM 35 C LIG 1 -4.886 0.403 3.300 0.00 0.00 +0.008 C ENDBRANCH 17 33 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 36 ATOM 36 C LIG 1 2.412 0.514 -1.353 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 3.719 -0.040 -0.950 0.00 0.00 -0.295 NA ATOM 38 H LIG 1 3.621 -1.053 -0.857 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 4.842 0.297 -1.847 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 5.711 -0.952 -2.141 0.00 0.00 +0.233 C ATOM 41 N LIG 1 6.080 -1.829 -1.127 0.00 0.00 -0.300 N ATOM 42 C LIG 1 6.854 -3.015 -1.483 0.00 0.00 +0.110 C ATOM 43 C LIG 1 8.307 -2.831 -1.056 0.00 0.00 +0.050 C ATOM 44 C LIG 1 8.401 -2.545 0.451 0.00 0.00 +0.124 C ATOM 45 C LIG 1 7.501 -1.357 0.821 0.00 0.00 +0.050 C ATOM 46 C LIG 1 6.070 -1.554 0.313 0.00 0.00 +0.110 C ATOM 47 O LIG 1 6.086 -1.137 -3.307 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 O LIG 1 7.993 -3.658 1.254 0.00 0.00 -0.351 OA BRANCH 48 49 ATOM 49 C LIG 1 8.870 -4.777 1.185 0.00 0.00 +0.322 C BRANCH 49 50 ATOM 50 O LIG 1 8.576 -5.720 2.210 0.00 0.00 -0.357 OA ATOM 51 C LIG 1 8.886 -5.215 3.500 0.00 0.00 +0.196 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C LIG 1 5.738 1.431 -1.313 0.00 0.00 +0.063 C BRANCH 52 53 ATOM 53 C LIG 1 5.173 2.813 -1.553 0.00 0.00 -0.045 A ATOM 54 C LIG 1 5.223 3.385 -2.832 0.00 0.00 +0.004 A ATOM 55 C LIG 1 4.697 4.656 -3.058 0.00 0.00 +0.000 A ATOM 56 C LIG 1 4.117 5.367 -2.010 0.00 0.00 +0.000 A ATOM 57 C LIG 1 4.061 4.806 -0.736 0.00 0.00 +0.000 A ATOM 58 C LIG 1 4.583 3.532 -0.507 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 59 ATOM 59 C LIG 1 1.812 -0.112 -2.632 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 1.544 -1.622 -2.546 0.00 0.00 +0.002 C BRANCH 60 62 ATOM 61 C LIG 1 -0.327 -1.672 -4.291 0.00 0.00 +0.004 C ATOM 62 C LIG 1 1.029 -2.214 -3.863 0.00 0.00 -0.003 C ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 36 59 ENDBRANCH 1 36 TORSDOF 26