REMARK Name = BDB061577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.958 0.165 -0.429 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.835 -0.945 -1.248 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.432 -1.172 -1.761 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.485 -0.359 -1.523 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.268 0.697 -0.733 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.085 0.995 -0.185 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.119 0.084 1.688 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -4.585 1.393 1.491 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -3.860 2.314 0.720 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.685 1.892 0.092 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -2.207 0.576 0.243 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.929 -0.310 1.067 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -4.461 -2.060 2.687 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.886 -0.718 2.492 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -5.730 1.809 2.135 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -6.865 1.565 1.306 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -4.388 3.575 0.610 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -3.501 4.607 0.199 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -1.943 -1.782 -1.575 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -2.835 -2.470 -1.853 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.823 -2.565 -2.816 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 0.989 -3.766 -1.585 0.00 0.00 +0.215 A ATOM 23 N LIG 1 1.413 -5.041 -1.819 0.00 0.00 -0.223 N ATOM 24 C LIG 1 1.805 -5.672 -3.048 0.00 0.00 +0.177 C ATOM 25 N LIG 1 1.427 -5.725 -0.662 0.00 0.00 -0.043 NA ATOM 26 N LIG 1 1.006 -4.865 0.257 0.00 0.00 -0.022 NA ATOM 27 N LIG 1 0.726 -3.642 -0.303 0.00 0.00 -0.101 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 28 ATOM 28 S LIG 1 2.601 1.813 -0.406 0.00 0.00 -0.081 S BRANCH 28 29 ATOM 29 C LIG 1 3.999 0.667 -0.582 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 5.304 1.332 -0.213 0.00 0.00 -0.037 A ATOM 31 C LIG 1 5.764 1.311 1.112 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.965 1.938 1.456 0.00 0.00 +0.020 A ATOM 33 C LIG 1 7.708 2.594 0.477 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 9.187 3.365 0.899 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 7.261 2.631 -0.842 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.060 2.004 -1.186 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 10