REMARK Name = BDB043480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.625 2.152 0.033 0.00 0.00 +0.209 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.257 0.562 -2.921 0.00 0.00 +0.167 A ATOM 3 S LIG 1 3.608 1.059 -3.828 0.00 0.00 -0.060 S ATOM 4 C LIG 1 4.268 1.819 -2.446 0.00 0.00 +0.074 A ATOM 5 C LIG 1 3.413 1.662 -1.373 0.00 0.00 +0.080 A ATOM 6 N LIG 1 2.245 0.947 -1.664 0.00 0.00 -0.227 NA BRANCH 2 9 ATOM 7 O LIG 1 0.045 -1.463 -4.829 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.039 -0.768 -4.640 0.00 0.00 +0.406 C ATOM 9 N LIG 1 1.235 -0.196 -3.418 0.00 0.00 -0.230 N ATOM 10 H LIG 1 0.516 -0.415 -2.748 0.00 0.00 +0.160 HD BRANCH 8 11 ATOM 11 O LIG 1 1.995 -0.535 -5.567 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 1.767 -1.083 -6.870 0.00 0.00 +0.269 C BRANCH 12 13 ATOM 13 C LIG 1 1.171 -0.024 -7.758 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -0.188 -0.062 -8.101 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.736 0.926 -8.922 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.065 1.962 -9.399 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.413 2.020 -9.050 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.964 1.033 -8.229 0.00 0.00 +0.007 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 9 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 2.613 3.278 0.348 0.00 0.00 +0.240 C ATOM 20 N LIG 1 1.288 2.860 0.321 0.00 0.00 -0.308 N ATOM 21 H LIG 1 1.126 2.032 -0.251 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.944 4.444 0.537 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 0.172 3.766 0.553 0.00 0.00 +0.108 C BRANCH 23 24 ATOM 24 C LIG 1 -0.053 4.707 -0.662 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 -0.059 4.075 -2.074 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -0.074 5.178 -3.146 0.00 0.00 +0.003 C ATOM 27 C LIG 1 0.091 4.611 -4.559 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.474 3.201 -4.721 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.636 2.954 -3.774 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.224 3.099 -2.305 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -1.099 3.003 1.017 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 C LIG 1 -0.856 2.217 2.326 0.00 0.00 +0.349 C ATOM 33 F LIG 1 -0.478 3.080 3.308 0.00 0.00 -0.192 F ATOM 34 F LIG 1 0.190 1.346 2.148 0.00 0.00 -0.192 F BRANCH 32 35 ATOM 35 C LIG 1 -2.120 1.424 2.708 0.00 0.00 +0.285 C ATOM 36 N LIG 1 -2.227 0.190 2.073 0.00 0.00 -0.309 N ATOM 37 H LIG 1 -1.338 -0.241 1.839 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -2.969 1.841 3.492 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.341 -0.689 2.393 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 C LIG 1 -3.320 -1.981 1.556 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 -4.442 -2.887 1.846 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 -4.538 -3.972 0.841 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -3.453 -5.052 0.983 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -3.437 -5.615 2.299 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -3.279 -4.601 3.299 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -4.367 -3.520 3.183 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 O LIG 1 -2.192 3.929 1.144 0.00 0.00 -0.383 OA ATOM 48 H LIG 1 -2.055 4.454 1.959 0.00 0.00 +0.210 HD ENDBRANCH 31 47 ENDBRANCH 23 31 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 49 ATOM 49 N LIG 1 3.367 1.022 0.923 0.00 0.00 -0.298 N ATOM 50 H LIG 1 2.635 0.374 0.657 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 4.121 0.799 2.046 0.00 0.00 +0.233 C ATOM 52 O LIG 1 5.106 1.481 2.318 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 C LIG 1 3.667 -0.362 2.933 0.00 0.00 +0.167 C BRANCH 53 54 ATOM 54 N LIG 1 2.199 -0.269 3.243 0.00 0.00 -0.168 NA ATOM 55 H LIG 1 1.752 0.469 2.687 0.00 0.00 +0.150 HD BRANCH 54 56 ATOM 56 S LIG 1 1.891 0.134 4.843 0.00 0.00 +0.098 S ATOM 57 O LIG 1 2.086 1.555 4.947 0.00 0.00 -0.141 OA ATOM 58 O LIG 1 2.555 -0.818 5.699 0.00 0.00 -0.141 OA BRANCH 56 59 ATOM 59 N LIG 1 0.234 -0.197 4.865 0.00 0.00 -0.162 NA ATOM 60 C LIG 1 -0.465 0.491 6.012 0.00 0.00 +0.138 C ATOM 61 C LIG 1 -1.821 -0.160 6.296 0.00 0.00 +0.177 C ATOM 62 O LIG 1 -1.732 -1.548 6.653 0.00 0.00 -0.377 OA ATOM 63 C LIG 1 -0.545 -2.188 6.166 0.00 0.00 +0.177 C ATOM 64 C LIG 1 -0.113 -1.655 4.798 0.00 0.00 +0.138 C ENDBRANCH 56 59 ENDBRANCH 54 56 ENDBRANCH 53 54 BRANCH 53 65 ATOM 65 C LIG 1 4.023 -1.740 2.350 0.00 0.00 +0.065 C BRANCH 65 66 ATOM 66 C LIG 1 3.317 -2.158 1.077 0.00 0.00 -0.045 A ATOM 67 C LIG 1 2.009 -2.662 1.116 0.00 0.00 +0.004 A ATOM 68 C LIG 1 1.369 -3.069 -0.057 0.00 0.00 +0.000 A ATOM 69 C LIG 1 2.033 -2.982 -1.278 0.00 0.00 +0.000 A ATOM 70 C LIG 1 3.333 -2.481 -1.329 0.00 0.00 +0.000 A ATOM 71 C LIG 1 3.972 -2.068 -0.159 0.00 0.00 +0.004 A ENDBRANCH 65 66 ENDBRANCH 53 65 ENDBRANCH 51 53 ENDBRANCH 1 49 TORSDOF 23