REMARK Name = BDB033156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.709 -2.455 -0.311 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.785 -2.384 0.729 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.113 -2.770 1.984 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.349 -3.248 2.186 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.298 -3.389 1.255 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.939 -3.003 0.014 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.462 -1.958 0.539 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.881 -1.172 -0.507 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.354 -1.007 0.407 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.481 -2.012 0.135 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.582 -1.839 1.183 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.114 -0.469 1.260 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.036 0.501 1.491 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.897 0.421 0.469 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.612 -1.408 1.551 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.976 -0.147 0.102 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.933 1.057 0.321 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.816 0.747 1.415 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.018 1.506 1.403 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.914 1.072 0.231 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.074 0.678 -0.992 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.713 1.369 -0.970 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.833 2.180 -0.109 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 8.430 3.002 -0.563 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.360 1.818 -0.703 0.00 0.00 +0.027 S ATOM 26 O LIG 1 10.834 3.034 -1.324 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.284 0.572 -1.430 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 11.282 1.564 0.798 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.356 -2.042 -1.572 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.881 -0.335 -2.401 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.352 -1.634 -2.424 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.748 -2.530 -3.423 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -5.683 -2.134 -4.382 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.188 -0.838 -4.358 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.062 -0.451 -5.298 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.785 0.072 -3.389 0.00 0.00 +0.055 A BRANCH 30 40 ATOM 37 C LIG 1 -7.658 0.981 -0.502 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -6.420 0.294 0.089 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -5.155 0.961 -0.302 0.00 0.00 -0.287 N ATOM 40 C LIG 1 -4.407 0.684 -1.448 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -3.366 1.268 -1.739 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 -4.617 1.954 0.652 0.00 0.00 +0.099 C ATOM 43 C LIG 1 -3.423 1.399 1.436 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -5.700 2.473 1.618 0.00 0.00 +0.182 C ATOM 45 O LIG 1 -6.446 1.460 2.304 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 -6.522 0.203 1.623 0.00 0.00 +0.182 C ENDBRANCH 30 40 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 8