REMARK Name = BDB024950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.605 0.813 -0.068 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.527 -0.063 -0.297 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.818 -1.484 -0.578 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.950 -2.285 0.724 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.810 -2.093 -1.548 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.409 -1.988 -0.993 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.107 -0.590 -0.533 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.756 -0.185 -0.404 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.384 -0.914 -0.654 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.397 -0.114 -0.385 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.949 1.135 0.004 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.431 1.096 0.018 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.415 2.022 0.350 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.753 1.613 0.238 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.135 0.332 -0.197 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.545 2.024 0.106 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.790 2.282 0.323 0.00 0.00 +0.115 C ATOM 18 C LIG 1 -1.611 3.445 -0.659 0.00 0.00 +0.184 C ATOM 19 O LIG 1 -2.522 4.493 -0.328 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -2.339 5.051 0.975 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -1.435 4.243 1.902 0.00 0.00 +0.030 C ATOM 22 C LIG 1 -1.687 2.742 1.789 0.00 0.00 +0.029 C ENDBRANCH 11 17 BRANCH 1 24 ATOM 23 C LIG 1 7.944 1.001 0.159 0.00 0.00 +0.282 C ATOM 24 O LIG 1 6.810 0.161 -0.063 0.00 0.00 -0.453 OA ENDBRANCH 1 24 BRANCH 10 25 ATOM 25 C LIG 1 -2.843 -0.503 -0.505 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -3.028 -2.006 -0.791 0.00 0.00 +0.135 C BRANCH 26 27 ATOM 27 C LIG 1 -4.419 -2.456 -0.341 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -5.588 -1.922 -0.909 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.848 -2.329 -0.466 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -6.953 -3.272 0.553 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -8.505 -3.770 1.103 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -5.807 -3.813 1.130 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.546 -3.408 0.686 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -2.745 -2.320 -2.263 0.00 0.00 +0.313 C ATOM 35 O LIG 1 -3.594 -2.573 -3.107 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.430 -2.294 -2.589 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -0.851 -1.966 -1.856 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 10 25 TORSDOF 7