REMARK Name = BDB061564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.972 0.234 0.853 0.00 0.00 +0.095 A ATOM 2 C LIG 1 0.649 1.339 0.077 0.00 0.00 +0.118 A ATOM 3 C LIG 1 -0.550 1.981 0.368 0.00 0.00 +0.145 A ATOM 4 N LIG 1 -1.341 1.554 1.369 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -0.967 0.471 2.055 0.00 0.00 +0.191 A ATOM 6 N LIG 1 0.158 -0.218 1.834 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.215 -2.778 0.342 0.00 0.00 +0.166 A ATOM 8 C LIG 1 4.480 -2.171 0.343 0.00 0.00 +0.204 A ATOM 9 C LIG 1 4.625 -0.790 0.550 0.00 0.00 +0.166 A ATOM 10 C LIG 1 3.478 -0.009 0.726 0.00 0.00 +0.059 A ATOM 11 C LIG 1 2.192 -0.582 0.682 0.00 0.00 +0.009 A ATOM 12 C LIG 1 2.083 -1.975 0.500 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 1.976 -4.809 0.472 0.00 0.00 +0.277 C ATOM 14 O LIG 1 3.187 -4.135 0.154 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 5.604 -2.958 0.219 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 5.973 -3.060 -1.155 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 5.910 -0.312 0.568 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 6.091 1.092 0.679 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 1.479 1.783 -0.995 0.00 0.00 +0.105 C ATOM 20 N LIG 1 2.168 2.183 -1.839 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 N LIG 1 -0.973 3.081 -0.421 0.00 0.00 -0.298 N ATOM 22 H LIG 1 -0.246 3.786 -0.503 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.267 3.639 -0.532 0.00 0.00 +0.034 A ATOM 24 C LIG 1 -2.402 4.959 -0.990 0.00 0.00 +0.043 A ATOM 25 C LIG 1 -3.667 5.527 -1.163 0.00 0.00 +0.043 A ATOM 26 CL LIG 1 -3.802 7.155 -1.707 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -4.818 4.789 -0.906 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.701 3.468 -0.483 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -3.436 2.898 -0.309 0.00 0.00 +0.023 A ENDBRANCH 21 23 ENDBRANCH 3 21 BRANCH 5 30 ATOM 30 S LIG 1 -2.054 -0.103 3.324 0.00 0.00 -0.081 S BRANCH 30 31 ATOM 31 C LIG 1 -2.548 -1.674 2.558 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 -3.327 -1.496 1.276 0.00 0.00 -0.037 A ATOM 33 C LIG 1 -4.653 -1.038 1.304 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.364 -0.852 0.118 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.759 -1.120 -1.108 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.443 -1.576 -1.150 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.730 -1.766 0.036 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10