REMARK Name = BDB053061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.609 -2.747 -0.683 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -2.472 -2.417 -0.404 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -2.048 -1.521 0.555 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.593 -1.290 0.523 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.158 -2.347 -0.485 0.00 0.00 +0.019 A ATOM 6 C LIG 1 1.109 -2.781 -0.863 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.217 -3.788 -1.829 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.071 -4.369 -2.398 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.199 -3.959 -1.998 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.277 -2.959 -1.045 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.006 -1.502 1.932 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.342 -0.416 2.756 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.854 -0.613 4.043 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.008 -1.903 4.537 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.636 -2.145 6.119 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.645 -2.998 3.760 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.135 -2.798 2.473 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 -2.976 -0.743 1.356 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 -3.264 0.632 0.797 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -3.926 0.777 -0.433 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.170 2.045 -0.967 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -3.752 3.179 -0.263 0.00 0.00 +0.126 A ATOM 23 C LIG 1 -3.103 3.053 0.972 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -2.864 1.781 1.497 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 -3.991 4.514 -0.824 0.00 0.00 +0.056 N ATOM 26 O LIG 1 -4.602 4.588 -1.900 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 -3.567 5.491 -0.190 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.448 0.052 0.042 0.00 0.00 -0.344 OA BRANCH 28 29 ATOM 29 C LIG 1 0.815 0.476 -0.495 0.00 0.00 +0.122 C ATOM 30 C LIG 1 1.032 1.922 0.001 0.00 0.00 +0.032 C ATOM 31 C LIG 1 2.398 2.143 0.647 0.00 0.00 +0.005 C ATOM 32 C LIG 1 3.516 2.527 -0.321 0.00 0.00 +0.031 C ATOM 33 C LIG 1 3.918 1.489 -1.372 0.00 0.00 +0.115 C ATOM 34 C LIG 1 3.019 1.460 -2.618 0.00 0.00 +0.031 C ATOM 35 C LIG 1 2.038 0.298 -2.764 0.00 0.00 +0.005 C ATOM 36 C LIG 1 0.710 0.441 -2.026 0.00 0.00 +0.032 C BRANCH 33 37 ATOM 37 O LIG 1 4.057 0.201 -0.785 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 4.755 0.265 -0.110 0.00 0.00 +0.210 HD ENDBRANCH 33 37 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7