REMARK Name = BDB061585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.530 -1.113 -1.091 0.00 0.00 +0.094 A ATOM 2 C LIG 1 0.666 -1.713 -1.451 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.782 -0.898 -1.378 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.727 0.401 -1.012 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.533 0.890 -0.668 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -0.600 0.180 -0.688 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.612 -3.002 -2.267 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -4.343 -3.056 -1.069 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -3.859 -2.464 0.108 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.607 -1.844 0.084 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.840 -1.792 -1.097 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.368 -2.365 -2.270 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -3.425 -3.680 -4.550 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.198 -3.583 -3.361 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -5.594 -3.635 -1.067 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -5.483 -5.023 -0.759 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -4.668 -2.558 1.211 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -4.268 -1.856 2.380 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 0.739 -3.075 -1.869 0.00 0.00 +0.104 C ATOM 20 N LIG 1 0.774 -4.169 -2.255 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 3.432 -1.465 -1.770 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 3.863 -1.927 -0.163 0.00 0.00 +0.215 A ATOM 23 N LIG 1 4.995 -1.532 0.486 0.00 0.00 -0.219 N ATOM 24 N LIG 1 5.045 -2.141 1.689 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 3.922 -2.843 1.773 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 3.178 -2.725 0.624 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 6.083 -0.690 0.052 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.731 0.805 -0.025 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 5.159 1.374 1.206 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 4.593 2.700 0.945 0.00 0.00 +0.104 C ATOM 31 C LIG 1 6.138 1.455 2.292 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 0.487 2.592 -0.184 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -1.284 2.777 0.178 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -1.606 4.185 0.621 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -1.898 5.179 -0.325 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -2.185 6.484 0.082 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.177 6.802 1.438 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -2.528 8.410 1.940 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -1.883 5.829 2.390 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.595 4.524 1.983 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13