REMARK Name = BDB052582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.004 -0.913 2.815 0.00 0.00 +0.191 A ATOM 2 N LIG 1 2.024 -0.054 2.727 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 1.778 1.115 2.099 0.00 0.00 +0.117 A ATOM 4 C LIG 1 0.530 1.447 1.611 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -0.461 0.480 1.706 0.00 0.00 +0.138 A ATOM 6 N LIG 1 -0.218 -0.699 2.312 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.296 -3.197 3.639 0.00 0.00 +0.093 C ATOM 8 S LIG 1 1.359 -2.470 3.591 0.00 0.00 -0.089 S ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 C LIG 1 0.238 2.726 0.967 0.00 0.00 +0.343 C ATOM 10 O LIG 1 -0.213 2.873 -0.154 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 0.415 3.756 1.811 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 0.147 4.550 1.302 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 5 13 ATOM 13 N LIG 1 -1.770 0.745 1.264 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -1.748 1.230 0.362 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.712 -0.379 1.237 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 -2.509 -1.294 0.018 0.00 0.00 +0.054 C BRANCH 16 17 ATOM 17 C LIG 1 -2.828 -0.610 -1.293 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -4.161 -0.399 -1.677 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.458 0.266 -2.867 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.429 0.724 -3.686 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.100 0.518 -3.316 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.799 -0.147 -2.125 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 3 23 ATOM 23 S LIG 1 3.217 2.156 1.877 0.00 0.00 -0.100 S BRANCH 23 24 ATOM 24 C LIG 1 4.312 0.965 1.026 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 C LIG 1 3.716 0.423 -0.254 0.00 0.00 -0.037 A ATOM 26 C LIG 1 3.301 -0.916 -0.334 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.688 -1.404 -1.490 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.487 -0.562 -2.582 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.905 0.765 -2.522 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.522 1.255 -1.367 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10