REMARK Name = BDB025173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.555 -1.671 -1.977 0.00 0.00 +0.407 C ATOM 2 N LIG 1 3.856 -1.851 -0.770 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.165 -3.014 0.099 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.550 -2.867 0.756 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.152 -3.271 1.226 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.742 -3.018 0.747 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.665 -1.582 0.318 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.544 -0.778 0.613 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -0.592 -1.107 1.313 0.00 0.00 -0.195 NA ATOM 10 C LIG 1 -1.331 -0.024 1.306 0.00 0.00 +0.300 A ATOM 11 N LIG 1 -0.721 1.008 0.634 0.00 0.00 -0.291 N ATOM 12 C LIG 1 0.492 0.541 0.172 0.00 0.00 +0.072 A ATOM 13 C LIG 1 1.524 1.115 -0.571 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.630 0.306 -0.866 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.720 -1.029 -0.444 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.368 -0.782 -2.801 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.290 2.341 0.456 0.00 0.00 +0.092 C ATOM 18 C LIG 1 -1.561 2.680 -1.022 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.227 4.127 -1.392 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.634 5.147 -0.325 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.144 4.790 1.088 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.472 3.419 1.179 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.127 5.395 -0.379 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.673 6.334 -0.936 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.862 4.437 0.215 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.789 4.723 0.069 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.206 -2.534 -3.417 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.485 -2.652 -2.189 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 O LIG 1 -2.525 0.109 1.878 0.00 0.00 -0.459 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.138 -1.101 2.320 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 C LIG 1 -4.060 -1.639 1.251 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -3.597 -2.585 0.327 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.440 -3.068 -0.674 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.752 -2.605 -0.766 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.219 -1.655 0.140 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.377 -1.169 1.142 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7