REMARK Name = BDB041425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.803 -0.274 1.944 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.928 0.851 2.796 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.191 1.468 3.369 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.180 2.587 4.190 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.536 2.797 4.229 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.479 0.950 3.079 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.649 -0.159 2.239 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.379 1.662 3.284 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.502 -0.760 1.708 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.976 -0.976 1.277 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 3.050 1.071 -0.917 0.00 0.00 +0.007 C ATOM 12 C LIG 1 1.778 0.195 -0.900 0.00 0.00 +0.089 C ATOM 13 N LIG 1 1.832 -1.084 -0.185 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 2.784 -2.044 -0.765 0.00 0.00 +0.140 C ATOM 15 C LIG 1 4.253 -1.808 -0.467 0.00 0.00 +0.058 A ATOM 16 C LIG 1 4.911 -0.656 -0.911 0.00 0.00 -0.025 A ATOM 17 C LIG 1 6.267 -0.512 -0.591 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.914 -1.492 0.151 0.00 0.00 +0.020 A ATOM 19 C LIG 1 6.184 -2.593 0.553 0.00 0.00 +0.111 A ATOM 20 N LIG 1 4.878 -2.771 0.264 0.00 0.00 -0.258 NA ATOM 21 C LIG 1 4.201 0.413 -1.700 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 2.264 2.516 -2.925 0.00 0.00 +0.004 C ATOM 23 C LIG 1 2.735 2.479 -1.477 0.00 0.00 +0.002 C ENDBRANCH 11 23 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 24 ATOM 24 C LIG 1 -3.019 -0.738 1.872 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.295 -0.727 0.352 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -3.221 0.435 -0.470 0.00 0.00 -0.017 A ATOM 27 C LIG 1 -2.816 1.789 0.038 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -3.494 0.269 -1.850 0.00 0.00 +0.116 A ATOM 29 N LIG 1 -3.484 1.194 -2.868 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -3.808 0.578 -3.996 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -4.008 -0.719 -3.701 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -4.374 -1.636 -4.747 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -3.832 -0.974 -2.368 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -3.927 -2.122 -1.588 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -3.650 -1.969 -0.227 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -4.215 -0.180 2.666 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -5.438 -1.043 2.520 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.478 -2.262 2.490 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.575 -0.321 2.481 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -7.285 -0.991 2.396 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 8