REMARK Name = BDB052381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.494 0.657 -1.893 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -0.677 -0.117 -1.828 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.896 -1.150 -2.740 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.011 -1.391 -3.765 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.172 -0.626 -3.849 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.417 0.384 -2.915 0.00 0.00 +0.006 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.164 3.080 -1.390 0.00 0.00 +0.033 C ATOM 8 C LIG 1 0.746 1.714 -0.831 0.00 0.00 +0.107 C BRANCH 8 9 ATOM 9 N LIG 1 1.623 1.198 0.243 0.00 0.00 -0.250 N ATOM 10 C LIG 1 3.010 1.165 0.105 0.00 0.00 +0.409 C ATOM 11 O LIG 1 3.607 1.538 -0.895 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 3.628 0.605 1.222 0.00 0.00 -0.411 OA BRANCH 12 13 ATOM 13 C LIG 1 5.022 0.475 1.180 0.00 0.00 +0.133 A ATOM 14 C LIG 1 5.550 -0.807 1.320 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.934 -0.977 1.337 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.775 0.133 1.228 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.235 1.415 1.108 0.00 0.00 +0.004 A ATOM 18 C LIG 1 5.852 1.593 1.092 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 10 12 BRANCH 9 19 ATOM 19 C LIG 1 0.986 0.727 1.486 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 0.774 -0.784 1.575 0.00 0.00 +0.322 C ATOM 21 O LIG 1 0.269 -1.332 2.545 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 1.173 -1.491 0.495 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 1.531 -0.920 -0.215 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 O LIG 1 -2.031 -1.910 -2.691 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.036 -2.805 -1.562 0.00 0.00 +0.287 C BRANCH 25 26 ATOM 26 C LIG 1 -2.783 -2.278 -0.384 0.00 0.00 +0.117 A ATOM 27 N LIG 1 -3.931 -1.522 -0.515 0.00 0.00 -0.211 NA ATOM 28 C LIG 1 -4.288 -1.250 0.725 0.00 0.00 +0.227 A ATOM 29 O LIG 1 -3.448 -1.775 1.672 0.00 0.00 -0.443 OA ATOM 30 C LIG 1 -2.496 -2.430 0.953 0.00 0.00 +0.224 A BRANCH 28 31 ATOM 31 C LIG 1 -5.426 -0.472 1.208 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -5.665 -0.275 2.577 0.00 0.00 +0.014 A ATOM 33 C LIG 1 -6.763 0.478 3.010 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -7.629 1.040 2.075 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -8.977 1.967 2.608 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -7.410 0.856 0.713 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -6.313 0.103 0.283 0.00 0.00 +0.014 A ENDBRANCH 28 31 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11