REMARK Name = BDB025009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.660 0.615 0.352 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.452 1.271 0.061 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.536 2.725 -0.197 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.199 3.016 -1.553 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.191 3.468 -0.158 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.295 2.899 0.920 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.066 1.452 0.593 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.799 0.845 0.716 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.387 1.401 1.118 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.298 0.445 1.021 0.00 0.00 +0.146 A ATOM 11 N LIG 1 -0.711 -0.752 0.654 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.628 -0.498 0.406 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.687 -1.290 -0.048 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.944 -0.683 -0.161 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.158 0.662 0.170 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.763 1.147 0.248 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.320 -2.079 0.569 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.367 -2.198 -0.547 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.855 -3.646 -0.727 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.965 -4.420 0.595 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.053 -3.500 1.807 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.817 -2.608 1.929 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.949 -4.399 -1.677 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.761 -4.198 -1.862 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.589 -5.394 -2.318 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.903 -5.803 -2.886 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.737 -1.301 1.187 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.514 -0.653 0.834 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.749 0.675 1.344 0.00 0.00 +0.228 C BRANCH 29 30 ATOM 30 C LIG 1 -3.515 1.363 0.218 0.00 0.00 +0.079 A ATOM 31 N LIG 1 -4.501 0.637 -0.397 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 -5.231 1.191 -1.401 0.00 0.00 +0.159 A ATOM 33 C LIG 1 -4.939 2.485 -1.773 0.00 0.00 +0.173 A ATOM 34 C LIG 1 -3.948 3.242 -1.174 0.00 0.00 +0.113 A ATOM 35 N LIG 1 -3.898 4.483 -1.761 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -4.846 4.426 -2.672 0.00 0.00 +0.309 A ATOM 37 O LIG 1 -5.524 3.245 -2.744 0.00 0.00 -0.441 OA ATOM 38 C LIG 1 -3.199 2.680 -0.142 0.00 0.00 +0.058 A ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -2.782 1.495 2.523 0.00 0.00 -0.378 OA ATOM 40 H LIG 1 -1.901 1.918 2.569 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 7