REMARK Name = BDB024641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.966 0.202 1.016 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.878 0.902 0.463 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.090 2.284 -0.013 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.900 3.293 1.126 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.237 2.602 -1.237 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.769 2.425 -0.923 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.506 1.103 -0.260 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.191 0.580 -0.280 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.068 1.113 -0.860 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.908 0.256 -0.636 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.461 -0.812 0.124 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.896 -0.629 0.332 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.879 -1.374 0.980 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.179 -0.848 1.007 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.528 0.373 0.406 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.983 -0.968 1.379 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.251 -1.958 0.574 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.862 -3.246 -0.169 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -1.802 -4.427 0.154 0.00 0.00 +0.016 C ATOM 20 C LIG 1 -2.453 -4.295 1.544 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -1.532 -3.588 2.530 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -1.262 -2.143 2.107 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.865 -4.626 -0.935 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 O LIG 1 -3.630 -3.442 -1.110 0.00 0.00 -0.395 OA ATOM 25 H LIG 1 -4.301 -3.636 -1.788 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 27 ATOM 26 C LIG 1 8.229 0.325 1.666 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.088 0.983 1.113 0.00 0.00 -0.453 OA ENDBRANCH 1 27 BRANCH 10 28 ATOM 28 C LIG 1 -2.296 0.452 -1.172 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 C LIG 1 -2.910 1.766 -0.657 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 C LIG 1 -4.092 2.181 -1.523 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -5.330 1.527 -1.431 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.402 1.924 -2.232 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.246 2.971 -3.138 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.018 3.619 -3.250 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.944 3.225 -2.449 0.00 0.00 +0.004 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -3.297 1.657 0.815 0.00 0.00 +0.313 C ATOM 37 O LIG 1 -3.262 0.633 1.481 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.723 2.833 1.345 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -3.756 3.557 0.690 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 9