REMARK Name = BDB043488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.925 1.934 -0.769 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.580 1.460 0.566 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.199 2.148 1.205 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.004 0.249 1.084 0.00 0.00 +0.233 C ATOM 5 O LIG 1 1.645 -0.536 0.399 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 0.555 0.025 2.532 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 0.444 -1.297 3.192 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 -0.501 -1.452 3.550 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 0.896 -2.700 2.421 0.00 0.00 +0.098 S ATOM 10 O LIG 1 0.691 -3.769 3.376 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 0.234 -2.733 1.141 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 2.537 -2.438 2.289 0.00 0.00 -0.162 NA ATOM 13 C LIG 1 3.227 -3.058 1.128 0.00 0.00 +0.138 C ATOM 14 C LIG 1 4.384 -3.958 1.578 0.00 0.00 +0.177 C ATOM 15 O LIG 1 5.367 -3.267 2.364 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 4.812 -2.251 3.211 0.00 0.00 +0.177 C ATOM 17 C LIG 1 3.332 -2.483 3.543 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 1.369 0.964 3.458 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 0.488 2.045 4.057 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -0.401 1.735 5.098 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -1.276 2.702 5.594 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.273 3.990 5.058 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.384 4.315 4.033 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.495 3.351 3.539 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 0.237 1.220 -1.969 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -1.097 0.904 -1.934 0.00 0.00 -0.308 N ATOM 27 H LIG 1 -1.408 0.491 -2.816 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.788 1.129 -3.072 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.071 0.968 -0.844 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 -2.200 -0.384 -0.081 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 C LIG 1 -2.979 -1.503 -0.795 0.00 0.00 +0.349 C ATOM 32 F LIG 1 -4.290 -1.129 -0.881 0.00 0.00 -0.192 F ATOM 33 F LIG 1 -2.982 -2.613 0.010 0.00 0.00 -0.192 F BRANCH 31 34 ATOM 34 C LIG 1 -2.355 -1.818 -2.159 0.00 0.00 +0.285 C ATOM 35 N LIG 1 -1.235 -2.626 -2.131 0.00 0.00 -0.309 N ATOM 36 H LIG 1 -0.972 -3.117 -1.270 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -2.738 -1.290 -3.204 0.00 0.00 -0.269 OA BRANCH 35 38 ATOM 38 C LIG 1 -0.564 -3.036 -3.347 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 C LIG 1 0.801 -3.693 -3.068 0.00 0.00 +0.103 C BRANCH 39 40 ATOM 40 N LIG 1 0.735 -4.835 -2.136 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 2.078 -5.321 -1.753 0.00 0.00 +0.112 C ATOM 42 C LIG 1 2.513 -6.589 -2.499 0.00 0.00 +0.175 C ATOM 43 O LIG 1 1.621 -7.692 -2.308 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 0.283 -7.288 -2.000 0.00 0.00 +0.175 C ATOM 45 C LIG 1 -0.095 -5.947 -2.651 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 46 ATOM 46 O LIG 1 -2.764 -0.107 1.229 0.00 0.00 -0.383 OA ATOM 47 H LIG 1 -3.736 -0.180 1.143 0.00 0.00 +0.210 HD ENDBRANCH 30 46 ENDBRANCH 29 30 BRANCH 29 48 ATOM 48 C LIG 1 -3.412 1.536 -1.350 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 -3.337 2.973 -1.934 0.00 0.00 -0.009 C ATOM 50 C LIG 1 -4.704 3.407 -2.499 0.00 0.00 +0.003 C ATOM 51 C LIG 1 -5.734 3.711 -1.410 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -5.210 4.712 -0.385 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -3.853 4.300 0.183 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -2.847 4.032 -0.933 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 29 48 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 55 ATOM 55 C LIG 1 2.446 2.074 -1.000 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 3.118 3.048 -0.023 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 C LIG 1 4.412 3.654 -0.593 0.00 0.00 +0.019 C BRANCH 57 58 ATOM 58 C LIG 1 4.191 4.934 -1.408 0.00 0.00 +0.103 C BRANCH 58 59 ATOM 59 N LIG 1 3.365 4.710 -2.581 0.00 0.00 -0.327 N ATOM 60 H LIG 1 3.783 4.137 -3.304 0.00 0.00 +0.148 HD BRANCH 59 61 ATOM 61 C LIG 1 2.088 5.167 -2.833 0.00 0.00 +0.130 C ATOM 62 S LIG 1 1.257 6.286 -1.909 0.00 0.00 -0.019 S BRANCH 61 64 ATOM 63 C LIG 1 0.276 4.793 -4.543 0.00 0.00 +0.127 C ATOM 64 N LIG 1 1.587 4.566 -3.976 0.00 0.00 -0.330 N ATOM 65 H LIG 1 1.988 3.668 -4.206 0.00 0.00 +0.147 HD ENDBRANCH 61 64 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 25