REMARK Name = BDB039093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.142 1.503 -0.309 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.270 0.470 -0.018 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.843 0.766 -0.076 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.945 -0.445 -0.026 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.460 -1.751 0.140 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.604 -2.860 0.166 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.217 -2.716 0.058 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.714 -1.417 -0.086 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.566 -0.900 -0.218 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.454 0.476 -0.315 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.812 0.842 -0.267 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.952 -1.957 0.228 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.546 -0.304 -0.127 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.666 -0.710 0.741 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.794 2.591 -0.753 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.586 1.460 -0.459 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.568 2.076 -1.873 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.365 3.382 -1.940 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -1.752 4.441 -1.005 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -0.952 3.852 0.163 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.531 2.530 0.653 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -3.836 3.139 -1.644 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.529 3.700 -0.814 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.376 2.192 -2.438 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.311 2.147 -2.147 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.371 2.222 -0.349 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.440 1.181 -0.052 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.783 -1.720 -0.234 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.552 -1.594 -1.552 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.621 -1.514 1.046 0.00 0.00 +0.061 C BRANCH 30 31 ATOM 31 C LIG 1 -3.751 -2.510 1.204 0.00 0.00 -0.027 A ATOM 32 C LIG 1 -5.084 -2.219 0.867 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 -5.561 -0.679 0.244 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -6.082 -3.186 1.023 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.765 -4.452 1.513 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.449 -4.755 1.850 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.450 -3.792 1.697 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7