REMARK Name = BDB039215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.619 -2.462 -1.628 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.976 -1.268 -1.354 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.539 -1.321 -1.113 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.956 -0.066 -0.514 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.739 1.089 -0.292 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.172 2.237 0.277 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.820 2.290 0.627 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.047 1.146 0.393 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.278 0.825 0.620 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.504 -0.434 0.084 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.625 -0.962 -0.344 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.211 1.068 -0.622 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.588 -0.003 -0.176 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.537 0.032 -1.696 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.091 -3.564 -1.533 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.852 -1.112 0.011 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.975 -1.958 -1.277 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -3.053 -3.044 -1.196 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.868 -3.971 0.015 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -1.914 -3.420 1.076 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -2.122 -1.926 1.289 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -4.446 -2.446 -1.210 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.770 -1.311 -0.902 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.378 -3.336 -1.609 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -6.221 -2.837 -1.577 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.616 -3.498 -2.280 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.913 -2.284 -2.014 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.279 1.659 1.292 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -0.841 2.084 2.700 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.702 2.837 0.396 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.001 3.473 0.833 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -3.001 4.681 1.542 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.203 5.254 1.960 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.413 4.626 1.674 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.424 3.425 0.968 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.224 2.850 0.548 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7