REMARK Name = BDB044115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 -1.193 1.600 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.205 0.244 1.124 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.697 -1.020 1.358 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.177 -1.804 0.933 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.550 1.266 1.323 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.627 0.262 0.533 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.219 1.847 1.555 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.178 1.595 0.720 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.600 2.394 0.495 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.886 0.993 2.117 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -5.383 3.185 1.651 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.327 5.265 2.263 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.465 3.745 2.437 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -6.308 3.404 3.923 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.830 3.312 1.890 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.553 -0.122 -0.956 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.869 -0.149 -1.704 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -4.914 0.318 -3.027 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.103 0.282 -3.758 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.261 -0.231 -3.179 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.229 -0.711 -1.873 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.039 -0.677 -1.141 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.492 -1.142 0.252 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.859 -0.997 0.348 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.269 -0.895 1.269 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.088 -1.209 -0.833 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.780 -0.879 -0.797 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.899 -2.199 -1.596 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.785 -3.317 -0.997 0.00 0.00 -0.009 C ATOM 30 C LIG 1 5.218 -2.868 -0.692 0.00 0.00 +0.003 C ATOM 31 C LIG 1 6.128 -4.060 -0.377 0.00 0.00 +0.000 C ATOM 32 C LIG 1 5.389 -5.249 0.240 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.184 -4.807 1.057 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.167 -4.022 0.222 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 2.415 0.344 -1.702 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 O LIG 1 1.370 0.020 -2.631 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.669 -0.443 -2.120 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.590 0.882 -2.540 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 S LIG 1 5.088 1.403 -1.629 0.00 0.00 -0.155 S BRANCH 39 40 ATOM 40 C LIG 1 4.428 2.752 -0.559 0.00 0.00 +0.047 C ATOM 41 C LIG 1 3.895 3.953 -1.350 0.00 0.00 +0.014 C ATOM 42 C LIG 1 4.995 4.761 -2.038 0.00 0.00 +0.001 C ATOM 43 C LIG 1 6.072 5.199 -1.049 0.00 0.00 +0.000 C ATOM 44 C LIG 1 6.638 4.025 -0.257 0.00 0.00 +0.001 C ATOM 45 C LIG 1 5.533 3.204 0.412 0.00 0.00 +0.014 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.052 -2.455 2.406 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -0.291 -3.778 1.799 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -0.136 -4.909 2.571 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -0.480 -5.920 1.809 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.853 -5.499 0.567 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -1.150 -6.091 -0.197 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.738 -4.135 0.544 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18