REMARK Name = BDB039148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.430 -3.945 0.741 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.347 -2.569 0.624 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.018 -1.995 0.445 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.009 -0.542 0.043 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.200 0.210 -0.070 0.00 0.00 -0.039 A ATOM 6 C LIG 1 4.163 1.556 -0.459 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.954 2.207 -0.724 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.777 1.459 -0.591 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.431 1.761 -0.772 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -0.293 0.625 -0.452 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.520 -0.367 -0.143 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.530 -0.460 0.172 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.792 0.123 -0.215 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.394 -1.671 1.092 0.00 0.00 +0.116 C ATOM 15 O LIG 1 3.489 -4.708 0.556 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.790 0.476 -0.438 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.252 -0.297 0.809 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.772 -0.458 0.830 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -4.341 -1.130 -0.442 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -3.994 -2.629 -0.459 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.797 -0.415 -1.700 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -2.277 -0.245 -1.702 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -5.863 -1.011 -0.416 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -6.554 -0.630 0.515 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.452 -1.404 -1.564 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -7.409 -1.292 -1.387 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 5.804 -5.783 1.209 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.679 -4.366 1.086 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.026 3.080 -1.209 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -1.119 3.101 -2.281 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 -0.244 4.056 -0.043 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -1.371 3.769 0.817 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -2.608 4.151 0.443 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -3.373 3.791 1.480 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -2.626 3.194 2.510 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -3.221 2.601 3.975 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -1.330 3.200 2.057 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7