REMARK Name = BDB055742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.284 1.249 0.797 0.00 0.00 +0.187 A ATOM 2 N LIG 1 -1.391 0.244 0.438 0.00 0.00 -0.273 N ATOM 3 C LIG 1 -0.133 0.843 0.488 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -0.273 2.095 0.878 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 -1.598 2.338 1.097 0.00 0.00 -0.127 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.691 -1.093 0.075 0.00 0.00 +0.068 A ATOM 7 C LIG 1 -2.358 -1.958 0.954 0.00 0.00 +0.065 A ATOM 8 CL LIG 1 -2.738 -1.539 2.588 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -2.658 -3.259 0.540 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -2.292 -3.696 -0.735 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.619 -2.838 -1.603 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.315 -1.537 -1.203 0.00 0.00 +0.028 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 -6.471 1.011 0.654 0.00 0.00 +0.106 A ATOM 14 C LIG 1 -5.651 0.245 -0.152 0.00 0.00 +0.138 A ATOM 15 N LIG 1 -4.299 0.324 -0.118 0.00 0.00 -0.250 NA ATOM 16 C LIG 1 -3.744 1.173 0.785 0.00 0.00 +0.108 A ATOM 17 C LIG 1 -4.508 1.969 1.636 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -5.897 1.881 1.577 0.00 0.00 +0.030 A BRANCH 13 20 ATOM 19 C LIG 1 -8.678 2.104 -0.624 0.00 0.00 +0.200 C ATOM 20 S LIG 1 -8.218 0.839 0.531 0.00 0.00 -0.004 S ATOM 21 O LIG 1 -8.779 1.181 1.824 0.00 0.00 -0.170 OA ATOM 22 O LIG 1 -8.488 -0.448 -0.080 0.00 0.00 -0.170 OA ENDBRANCH 13 20 ENDBRANCH 1 16 BRANCH 3 23 ATOM 23 C LIG 1 1.067 0.127 0.227 0.00 0.00 +0.054 C ATOM 24 C LIG 1 2.238 0.783 0.188 0.00 0.00 +0.073 C BRANCH 24 25 ATOM 25 C LIG 1 3.456 0.098 -0.065 0.00 0.00 +0.242 A ATOM 26 O LIG 1 4.678 0.748 -0.074 0.00 0.00 -0.416 OA ATOM 27 C LIG 1 5.561 -0.257 -0.353 0.00 0.00 +0.249 A ATOM 28 N LIG 1 4.966 -1.419 -0.509 0.00 0.00 -0.107 NA ATOM 29 N LIG 1 3.621 -1.192 -0.324 0.00 0.00 -0.108 NA BRANCH 27 30 ATOM 30 C LIG 1 6.974 0.091 -0.436 0.00 0.00 +0.039 A ATOM 31 C LIG 1 7.429 1.403 -0.235 0.00 0.00 +0.014 A ATOM 32 C LIG 1 8.793 1.710 -0.321 0.00 0.00 +0.019 A ATOM 33 C LIG 1 9.723 0.707 -0.609 0.00 0.00 +0.052 A ATOM 34 C LIG 1 9.283 -0.603 -0.810 0.00 0.00 +0.019 A ATOM 35 C LIG 1 7.919 -0.907 -0.724 0.00 0.00 +0.014 A BRANCH 33 36 ATOM 36 C LIG 1 11.119 1.022 -0.697 0.00 0.00 +0.099 C ATOM 37 N LIG 1 12.248 1.278 -0.768 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 3 23 TORSDOF 7