REMARK Name = BDB025527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.029 -0.627 0.932 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.376 -1.143 0.669 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.828 -1.260 -0.632 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.137 -0.843 -1.566 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.161 -1.195 1.897 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.428 -0.235 2.836 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.030 -0.430 2.453 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.329 -1.234 0.341 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.968 -1.973 0.071 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.039 -1.653 0.502 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.788 -2.854 0.361 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.849 0.104 0.499 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.837 0.346 -1.166 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.734 0.844 -1.871 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.448 0.770 -1.331 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.240 0.210 -0.065 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.341 -0.293 0.642 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.628 -0.222 0.098 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.506 1.666 0.113 0.00 0.00 +0.067 C ATOM 20 C LIG 1 9.349 0.980 -1.199 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.188 0.428 -1.725 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.527 -0.240 -3.275 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.155 0.257 -3.123 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.472 0.872 -2.008 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.770 1.123 2.562 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.733 1.235 2.674 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.203 -1.911 -0.859 0.00 0.00 +0.200 C BRANCH 27 28 ATOM 28 N LIG 1 -4.249 -0.918 -0.650 0.00 0.00 -0.239 N ATOM 29 N LIG 1 -5.342 -1.247 0.069 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.040 -0.139 0.269 0.00 0.00 -0.134 NA ATOM 31 C LIG 1 -5.371 0.902 -0.320 0.00 0.00 +0.087 A ATOM 32 C LIG 1 -4.247 0.414 -0.951 0.00 0.00 +0.134 A BRANCH 31 33 ATOM 33 C LIG 1 -5.875 2.291 -0.213 0.00 0.00 +0.094 C BRANCH 33 34 ATOM 34 C LIG 1 -5.225 2.865 1.024 0.00 0.00 -0.041 A ATOM 35 C LIG 1 -4.064 3.648 0.924 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -3.474 4.189 2.070 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.032 3.952 3.326 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.179 3.169 3.441 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.771 2.627 2.299 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -3.347 -2.705 -2.207 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -2.197 -3.729 -2.338 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -3.359 -1.807 -3.459 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -4.667 -3.511 -2.200 0.00 0.00 +0.013 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 10