REMARK Name = BDB025089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.506 -1.444 0.947 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.369 -1.958 0.296 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.438 -3.313 -0.289 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.007 -3.267 -1.713 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.101 -4.041 -0.209 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.027 -3.261 -0.932 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.015 -1.823 -0.499 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.844 -1.057 -0.712 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.343 -1.452 -1.277 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.136 -0.399 -1.251 0.00 0.00 +0.115 A ATOM 11 N LIG 1 0.485 0.687 -0.688 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -0.786 0.278 -0.337 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -1.876 0.913 0.253 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.040 0.153 0.450 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.147 -1.201 0.092 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.597 -0.375 1.540 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.057 2.019 -0.504 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.347 3.097 -1.344 0.00 0.00 +0.039 C ATOM 19 C LIG 1 0.973 4.492 -1.175 0.00 0.00 +0.100 C ATOM 20 C LIG 1 1.150 4.861 0.302 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.869 3.779 1.107 0.00 0.00 +0.003 C ATOM 22 C LIG 1 1.184 2.422 0.971 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 2.287 4.612 -1.936 0.00 0.00 +0.308 C ATOM 24 O LIG 1 2.949 3.667 -2.335 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.668 5.892 -2.140 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 2.054 6.562 -1.785 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.761 -1.829 1.514 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.576 -2.296 0.867 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 2.546 -0.389 -1.771 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 3.567 -0.334 -0.683 0.00 0.00 -0.003 A ATOM 31 C LIG 1 3.742 -1.200 0.380 0.00 0.00 +0.112 A ATOM 32 N LIG 1 4.799 -0.719 1.089 0.00 0.00 -0.268 N ATOM 33 N LIG 1 5.322 0.409 0.589 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 4.590 0.630 -0.505 0.00 0.00 +0.138 A BRANCH 32 35 ATOM 35 C LIG 1 5.300 -1.337 2.334 0.00 0.00 +0.107 C ATOM 36 C LIG 1 6.772 -1.589 2.564 0.00 0.00 +0.029 C ATOM 37 C LIG 1 5.839 -2.748 2.374 0.00 0.00 +0.029 C ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7