REMARK Name = BDB033206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.055 0.677 -1.604 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.747 -0.248 -0.502 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.904 0.370 0.618 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.384 0.956 0.030 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.364 1.492 1.088 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.426 0.727 0.464 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.485 -0.077 -0.282 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.063 1.946 -1.097 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.814 1.260 -2.149 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.526 1.396 -0.143 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.539 1.942 0.642 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.519 2.645 -0.031 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.557 2.791 -1.371 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.563 2.193 -2.035 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.549 1.502 -1.492 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.609 1.919 2.010 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.562 0.697 2.646 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.409 -0.393 2.386 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.335 -1.541 3.190 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.394 -1.610 4.208 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.319 -2.714 4.963 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.548 -0.542 4.474 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.646 0.619 3.707 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.514 -0.320 1.409 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.579 -1.247 0.353 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.363 0.543 1.628 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.809 -1.295 -0.471 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.047 -1.657 0.355 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.032 -0.020 -1.287 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.457 -2.146 -0.022 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -4.994 -1.941 -1.468 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.806 -3.617 0.220 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.037 1.726 -1.252 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.838 -0.110 -0.299 0.00 0.00 +0.102 C ATOM 35 C LIG 1 5.562 -0.309 0.529 0.00 0.00 +0.180 C ATOM 36 O LIG 1 4.620 0.761 0.357 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.491 1.257 -0.987 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.027 0.293 -2.048 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.502 -0.026 -1.796 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.484 1.173 0.106 0.00 0.00 -0.183 NA ATOM 41 H LIG 1 6.809 1.858 0.459 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.773 1.061 1.192 0.00 0.00 +0.076 S ATOM 43 O LIG 1 9.137 2.417 1.544 0.00 0.00 -0.152 OA ATOM 44 O LIG 1 8.444 0.071 2.193 0.00 0.00 -0.152 OA BRANCH 42 49 ATOM 45 C LIG 1 11.854 -2.479 -1.114 0.00 0.00 +0.073 C ATOM 46 C LIG 1 11.381 -1.141 -0.656 0.00 0.00 +0.077 A ATOM 47 S LIG 1 12.332 0.262 -0.972 0.00 0.00 -0.079 S ATOM 48 C LIG 1 11.190 1.219 -0.132 0.00 0.00 +0.095 A ATOM 49 C LIG 1 10.156 0.424 0.325 0.00 0.00 +0.201 A ATOM 50 N LIG 1 10.254 -0.929 -0.012 0.00 0.00 -0.225 NA ENDBRANCH 42 49 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11