REMARK Name = BDB064723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 -0.130 1.423 0.00 0.00 +0.166 A ATOM 2 C LIG 1 -0.639 -0.464 0.416 0.00 0.00 +0.212 A ATOM 3 C LIG 1 -0.192 -0.806 -0.861 0.00 0.00 +0.067 A ATOM 4 BR LIG 1 -1.407 -1.297 -2.234 0.00 0.00 -0.046 Br ATOM 5 C LIG 1 1.173 -0.789 -1.155 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.102 -0.437 -0.167 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.638 -0.122 1.123 0.00 0.00 +0.061 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 3.544 -0.405 -0.431 0.00 0.00 +0.139 A ATOM 9 N LIG 1 4.101 -0.240 -1.679 0.00 0.00 -0.338 N ATOM 10 H LIG 1 3.590 -0.109 -2.539 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 5.468 -0.242 -1.562 0.00 0.00 +0.067 A ATOM 12 C LIG 1 5.700 -0.408 -0.200 0.00 0.00 +0.102 A ATOM 13 C LIG 1 7.030 -0.454 0.265 0.00 0.00 +0.064 A ATOM 14 C LIG 1 8.072 -0.325 -0.673 0.00 0.00 +0.015 A ATOM 15 C LIG 1 7.800 -0.156 -2.033 0.00 0.00 +0.003 A ATOM 16 C LIG 1 6.486 -0.111 -2.509 0.00 0.00 +0.028 A ATOM 17 N LIG 1 4.498 -0.498 0.478 0.00 0.00 -0.227 NA BRANCH 13 18 ATOM 18 C LIG 1 7.361 -0.634 1.698 0.00 0.00 +0.244 C ATOM 19 O LIG 1 8.521 -0.662 2.089 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 6.321 -0.771 2.571 0.00 0.00 -0.325 N ATOM 21 H LIG 1 5.357 -0.765 2.245 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 6.519 -0.911 3.550 0.00 0.00 +0.145 HD ENDBRANCH 13 18 ENDBRANCH 6 8 BRANCH 1 24 ATOM 23 C LIG 1 0.598 0.703 3.633 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -0.266 0.149 2.649 0.00 0.00 -0.491 OA ENDBRANCH 1 24 BRANCH 2 25 ATOM 25 O LIG 1 -1.984 -0.481 0.689 0.00 0.00 -0.337 OA BRANCH 25 26 ATOM 26 S LIG 1 -2.779 0.951 0.739 0.00 0.00 +0.152 S ATOM 27 O LIG 1 -3.115 1.267 2.115 0.00 0.00 -0.131 OA ATOM 28 O LIG 1 -2.047 1.898 -0.084 0.00 0.00 -0.131 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.355 0.598 -0.077 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -4.997 -0.644 0.153 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -4.507 -1.688 1.122 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -6.164 -0.949 -0.572 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -6.724 -0.037 -1.469 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -7.950 -0.399 -2.255 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -6.103 1.199 -1.654 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -4.934 1.547 -0.953 0.00 0.00 -0.022 A ATOM 37 C LIG 1 -4.374 2.923 -1.198 0.00 0.00 +0.046 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 6