REMARK Name = BDB037150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.084 -0.928 0.269 0.00 0.00 +0.263 C ATOM 2 N LIG 1 1.851 -1.158 1.415 0.00 0.00 -0.181 N ATOM 3 H LIG 1 1.480 -1.552 2.270 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.546 -0.470 -0.764 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -2.447 -1.717 -0.821 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -3.111 -1.879 0.407 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.397 -1.705 1.605 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.036 -1.392 1.591 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.369 -1.249 0.371 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.083 -1.409 -0.830 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 -2.594 -1.668 -3.205 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.217 -1.879 -1.942 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -4.589 -2.194 0.474 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -5.373 -0.994 0.732 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -5.740 -0.682 1.995 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.446 0.442 1.848 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -6.539 0.848 0.504 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.840 -0.105 -0.197 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 3.505 -0.955 1.496 0.00 0.00 +0.078 S ATOM 20 O LIG 1 3.821 -1.105 2.904 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 4.105 -1.824 0.512 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.738 0.747 1.112 0.00 0.00 +0.152 A ATOM 23 C LIG 1 4.554 1.172 0.083 0.00 0.00 +0.150 A ATOM 24 O LIG 1 5.280 0.383 -0.767 0.00 0.00 -0.489 OA ATOM 25 C LIG 1 6.157 1.299 -1.458 0.00 0.00 +0.234 C ATOM 26 C LIG 1 5.557 2.700 -1.391 0.00 0.00 +0.080 C ATOM 27 C LIG 1 4.699 2.528 -0.196 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.042 3.494 0.549 0.00 0.00 +0.027 A ATOM 29 C LIG 1 3.238 3.071 1.608 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 2.413 4.237 2.568 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 3.084 1.709 1.897 0.00 0.00 +0.052 A ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 6