REMARK Name = BDB055549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.440 1.322 1.167 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.665 2.211 0.801 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.399 3.155 0.535 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.972 1.947 1.152 0.00 0.00 +0.239 C ATOM 5 O LIG 1 2.318 0.894 1.691 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 2.973 3.088 0.853 0.00 0.00 +0.196 C BRANCH 6 7 ATOM 7 C LIG 1 2.996 4.040 2.019 0.00 0.00 +0.019 A ATOM 8 S LIG 1 2.933 5.732 1.730 0.00 0.00 -0.099 S ATOM 9 C LIG 1 3.023 6.089 3.400 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.086 4.950 4.169 0.00 0.00 +0.008 A ATOM 11 C LIG 1 3.073 3.769 3.374 0.00 0.00 +0.013 A ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 N LIG 1 4.308 2.522 0.721 0.00 0.00 -0.298 N ATOM 13 H LIG 1 4.614 1.973 1.516 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 4.769 2.133 -0.518 0.00 0.00 +0.235 C ATOM 15 O LIG 1 4.176 2.403 -1.563 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 6.119 1.394 -0.494 0.00 0.00 +0.166 C BRANCH 16 17 ATOM 17 N LIG 1 6.293 0.750 -1.786 0.00 0.00 -0.269 N ATOM 18 H LIG 1 5.974 1.224 -2.622 0.00 0.00 +0.153 HD ATOM 19 C LIG 1 6.723 -0.530 -1.929 0.00 0.00 +0.401 C ATOM 20 O LIG 1 7.004 -1.281 -1.009 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 6.780 -0.823 -3.248 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 7.267 -2.114 -3.695 0.00 0.00 +0.107 C ATOM 23 C LIG 1 6.359 -3.252 -3.216 0.00 0.00 +0.055 C ATOM 24 C LIG 1 8.728 -2.329 -3.283 0.00 0.00 +0.055 C ATOM 25 C LIG 1 7.199 -2.047 -5.229 0.00 0.00 +0.055 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 7.238 2.405 -0.197 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 8.613 1.786 -0.099 0.00 0.00 -0.045 A ATOM 28 C LIG 1 8.986 1.051 1.035 0.00 0.00 +0.004 A ATOM 29 C LIG 1 10.250 0.465 1.113 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.153 0.606 0.061 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.792 1.333 -1.071 0.00 0.00 +0.000 A ATOM 32 C LIG 1 9.528 1.920 -1.152 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 14 16 ENDBRANCH 6 12 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.559 1.419 0.104 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 -2.010 2.781 0.018 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 -2.742 2.791 -0.629 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -1.072 0.966 -1.278 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 -2.229 -1.053 -1.962 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -1.665 -1.470 -1.229 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -2.235 0.326 -1.996 0.00 0.00 +0.216 C ATOM 40 O LIG 1 -3.133 0.994 -2.498 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.460 -1.784 -2.255 0.00 0.00 +0.156 C ATOM 42 C LIG 1 -3.135 -3.176 -2.776 0.00 0.00 +0.038 C BRANCH 41 45 ATOM 43 N LIG 1 -5.587 -2.242 -1.105 0.00 0.00 -0.308 N ATOM 44 H LIG 1 -5.809 -2.781 -1.935 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -4.268 -1.874 -0.941 0.00 0.00 +0.233 C ATOM 46 O LIG 1 -3.757 -1.655 0.157 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 -6.472 -2.503 0.032 0.00 0.00 +0.102 C BRANCH 47 48 ATOM 48 C LIG 1 -7.726 -3.278 -0.458 0.00 0.00 +0.145 C BRANCH 48 49 ATOM 49 O LIG 1 -7.280 -4.346 -1.321 0.00 0.00 -0.389 OA ATOM 50 H LIG 1 -8.079 -4.776 -1.681 0.00 0.00 +0.210 HD ENDBRANCH 48 49 BRANCH 48 51 ATOM 51 C LIG 1 -8.538 -3.878 0.691 0.00 0.00 +0.153 C BRANCH 51 52 ATOM 52 C LIG 1 -9.933 -3.320 0.658 0.00 0.00 +0.309 C ATOM 53 O LIG 1 -10.749 -3.587 -0.215 0.00 0.00 -0.251 OA BRANCH 52 55 ATOM 54 C LIG 1 -11.422 -1.841 1.694 0.00 0.00 +0.280 C ATOM 55 O LIG 1 -10.134 -2.459 1.690 0.00 0.00 -0.468 OA ENDBRANCH 52 55 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 47 48 BRANCH 47 56 ATOM 56 C LIG 1 -6.806 -1.221 0.835 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -7.773 -0.204 0.186 0.00 0.00 -0.015 C ATOM 58 C LIG 1 -7.239 0.398 -1.113 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -8.074 0.921 1.183 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 47 56 ENDBRANCH 43 47 ENDBRANCH 41 45 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 1 60 ATOM 60 C LIG 1 -0.915 1.686 2.592 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 -2.065 0.831 3.161 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -1.736 -0.662 3.172 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -2.398 1.298 4.582 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 26